Entering Gaussian System, Link 0=g09 Input=h2_scan_step.com Output=h2_scan_step.log Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-33079.inp" -scrdir="./" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 33080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Dec-2020 ****************************************** ---------------------------------------------------------------------- #P EOMCCSD(NStates=10,EnergyOnly,Singlets,Root=10) cc-pvqz 6D 10F gues s=mix pop=full nosym scan ---------------------------------------------------------------------- 1/38=1,60=1/1,8; 2/12=2,15=1,17=6,18=5,29=3,40=1/2; 3/5=16,6=2,8=22,11=9,16=1,25=1,30=1/1,2,8,3; 4/13=-1/1; 5/5=2,38=5/2; 8/6=1,10=1,68=11,107=10,108=10/1; 9/8=10,41=10,42=1,48=1,68=11/14; 8/6=4,9=120000,10=1,68=11,107=10,108=10/1,4; 9/5=7,41=10,68=11/13; 6/7=3,18=1/1; 1/60=1/8(1); 99/9=1/99; 2/15=1,29=3/2; 3/5=16,6=2,8=22,11=9,16=1,25=1,30=1/1,2,8,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=1,10=1,24=1,68=11,107=10,108=10/1; 9/8=10,41=10,42=1,48=1,49=4,68=11/14; 8/6=4,9=120000,10=1,24=1,68=11,107=10,108=10/1,4; 9/5=7,41=10,68=11/13; 1/60=1/8(-8); 99/9=1/99; Leave Link 1 at Fri Dec 4 12:10:47 2020, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) ----------- h2 molecule ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 h h 1 R Variables: R 0.5 Scan 70 0.05 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= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 Leave Link 101 at Fri Dec 4 12:10:48 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Scan the potential surface. Variable Value No. Steps Step-Size -------- ----------- --------- --------- 1 0.500000 70 0.0500 A total of 71 points will be computed. Leave Link 108 at Fri Dec 4 12:10:48 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.500000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.500000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 4011.6408023 4011.6408023 Leave Link 202 at Fri Dec 4 12:10:48 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 1.0583544172 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:10:48 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 8.37D-06 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:10:49 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:10:49 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:10:49 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.13234472038987 JPrj=0 DoOrth=F DoCkMO=T. Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 1 Coef= 7.07106781D-01 7.07106781D-01 Leave Link 401 at Fri Dec 4 12:10:49 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071947. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.394357346194801 DIIS: error= 1.04D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.394357346194801 IErMin= 1 ErrMin= 1.04D-01 ErrMax= 1.04D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.253 Goal= None Shift= 0.000 GapD= 0.253 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.21D-01 MaxDP=5.77D+00 OVMax= 5.78D-01 Cycle 2 Pass 1 IDiag 1: E=-0.529756972589496 Delta-E= -0.135399626395 Rises=F Damp=T DIIS: error= 8.74D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.529756972589496 IErMin= 2 ErrMin= 8.74D-02 ErrMax= 8.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-02 BMatP= 1.34D-01 IDIUse=3 WtCom= 1.26D-01 WtEn= 8.74D-01 Coeff-Com: -0.334D+01 0.434D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.419D+00 0.142D+01 Gap= 0.771 Goal= None Shift= 0.000 RMSDP=1.68D-01 MaxDP=4.45D+00 DE=-1.35D-01 OVMax= 5.03D-02 Cycle 3 Pass 1 IDiag 1: E= -1.04098564444806 Delta-E= -0.511228671859 Rises=F Damp=F DIIS: error= 2.37D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.04098564444806 IErMin= 3 ErrMin= 2.37D-02 ErrMax= 2.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-03 BMatP= 8.51D-02 IDIUse=3 WtCom= 7.63D-01 WtEn= 2.37D-01 Coeff-Com: 0.367D+00-0.722D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.280D+00-0.551D+00 0.127D+01 Gap= 0.832 Goal= None Shift= 0.000 RMSDP=6.05D-03 MaxDP=1.68D-01 DE=-5.11D-01 OVMax= 1.13D-01 Cycle 4 Pass 1 IDiag 1: E= -1.06414948961567 Delta-E= -0.023163845168 Rises=F Damp=F DIIS: error= 4.78D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.06414948961567 IErMin= 4 ErrMin= 4.78D-03 ErrMax= 4.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 9.10D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.78D-02 Coeff-Com: -0.707D-01 0.580D-01-0.406D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.673D-01 0.552D-01-0.387D-01 0.105D+01 Gap= 0.850 Goal= None Shift= 0.000 RMSDP=7.43D-04 MaxDP=1.39D-02 DE=-2.32D-02 OVMax= 1.89D-02 Cycle 5 Pass 1 IDiag 1: E= -1.06469630296454 Delta-E= -0.000546813349 Rises=F Damp=F DIIS: error= 7.51D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.06469630296454 IErMin= 5 ErrMin= 7.51D-04 ErrMax= 7.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-06 BMatP= 2.10D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.51D-03 Coeff-Com: 0.350D-02-0.618D-02 0.400D-01-0.307D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.347D-02-0.614D-02 0.397D-01-0.305D+00 0.127D+01 Gap= 0.847 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=4.63D-03 DE=-5.47D-04 OVMax= 2.08D-03 Cycle 6 Pass 1 IDiag 1: E= -1.06470594445698 Delta-E= -0.000009641492 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.06470594445698 IErMin= 6 ErrMin= 2.64D-05 ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 7.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.843D-04 0.176D-03-0.496D-02 0.375D-01-0.168D+00 0.114D+01 Coeff: -0.843D-04 0.176D-03-0.496D-02 0.375D-01-0.168D+00 0.114D+01 Gap= 0.847 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=4.95D-04 DE=-9.64D-06 OVMax= 1.14D-04 Cycle 7 Pass 1 IDiag 1: E= -1.06470596478501 Delta-E= -0.000000020328 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1.06470596478501 IErMin= 7 ErrMin= 3.36D-06 ErrMax= 3.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-04-0.725D-04 0.370D-03-0.180D-02 0.769D-02-0.107D+00 Coeff-Com: 0.110D+01 Coeff: 0.556D-04-0.725D-04 0.370D-03-0.180D-02 0.769D-02-0.107D+00 Coeff: 0.110D+01 Gap= 0.847 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=4.64D-05 DE=-2.03D-08 OVMax= 1.31D-05 Cycle 8 Pass 1 IDiag 1: E= -1.06470596505147 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 4.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1.06470596505147 IErMin= 8 ErrMin= 4.53D-07 ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-06 0.844D-06-0.796D-05-0.139D-03 0.839D-03 0.340D-02 Coeff-Com: -0.138D+00 0.113D+01 Coeff: -0.286D-06 0.844D-06-0.796D-05-0.139D-03 0.839D-03 0.340D-02 Coeff: -0.138D+00 0.113D+01 Gap= 0.847 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=1.66D-06 DE=-2.66D-10 OVMax= 7.58D-07 Cycle 9 Pass 1 IDiag 1: E= -1.06470596505308 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1.06470596505308 IErMin= 9 ErrMin= 1.37D-08 ErrMax= 1.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-15 BMatP= 1.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-06 0.168D-06-0.341D-06 0.313D-04-0.175D-03 0.445D-05 Coeff-Com: 0.167D-01-0.195D+00 0.118D+01 Coeff: -0.170D-06 0.168D-06-0.341D-06 0.313D-04-0.175D-03 0.445D-05 Coeff: 0.167D-01-0.195D+00 0.118D+01 Gap= 0.847 Goal= None Shift= 0.000 RMSDP=2.98D-09 MaxDP=1.16D-07 DE=-1.61D-12 OVMax= 5.59D-08 SCF Done: E(RHF) = -1.06470596505 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.7312 KE= 1.456044702016D+00 PE=-4.337904864074D+00 EE= 7.587997798244D-01 Leave Link 502 at Fri Dec 4 12:10:50 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12746091D+03 Leave Link 801 at Fri Dec 4 12:10:50 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 3 was old state 4 New state 4 was old state 3 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 6 Excitation Energies [eV] at current iteration: Root 1 : 15.941808674894710 Root 2 : 17.398377497835570 Root 3 : 22.082794045899850 Root 4 : 22.082794045899950 Root 5 : 25.596471150366880 Root 6 : 30.440074313790200 Root 7 : 30.440074313790230 Root 8 : 30.588126343585280 Root 9 : 36.501390749443360 Root 10 : 38.946977560955790 Root 11 : 49.681389844467700 Root 12 : 53.593207430780250 Root 13 : 53.593207430780820 Root 14 : 59.334272694513700 Root 15 : 59.334272694513740 Root 16 : 65.568586807134310 Root 17 : 66.910003290039750 Root 18 : 66.910003290040490 Root 19 : 75.180119773767910 Root 20 : 75.180119773768310 Root 21 : 76.638398204980060 Root 22 : 76.638398204980220 Root 23 : 82.229311815943180 Root 24 : 82.727713278922510 Root 25 : 95.290274041108020 Root 26 : 108.018778514436700 Root 27 : 109.968943344741000 Root 28 : 109.968943344766900 Root 29 : 117.895486620962500 Root 30 : 117.895486620967500 Root 31 : 143.319797827896900 Root 32 : 156.993537551570200 Root 33 : 158.430305807089100 Root 34 : 158.430305807089200 Root 35 : 161.145522355578200 Root 36 : 161.145522355664300 Root 37 : 188.468597967076100 Root 38 : 188.468597967076500 Root 39 : 189.519812605684900 Root 40 : 189.519812605685300 Iteration 2 Dimension 67 NMult 40 NNew 27 CISAX will form 27 AO SS matrices at one time. NMat= 27 NSing= 27 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.049078082505400 Root 4 not converged, maximum delta is 0.049078082505399 Root 5 not converged, maximum delta is 0.001287687922395 Root 6 not converged, maximum delta is 0.368721277535526 Root 7 not converged, maximum delta is 0.368721277535525 Root 8 has converged. Root 9 not converged, maximum delta is 0.001746331707490 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 15.941705395784520 Change is -0.000103279110189 Root 2 : 17.397919317373110 Change is -0.000458180462457 Root 3 : 22.082548236296700 Change is -0.000245809603146 Root 4 : 22.082548236296810 Change is -0.000245809603140 Root 5 : 25.595845388466930 Change is -0.000625761899951 Root 6 : 30.440041446913580 Change is -0.000032866876617 Root 7 : 30.440041446913960 Change is -0.000032866876272 Root 8 : 30.587965503019470 Change is -0.000160840565811 Root 9 : 36.499437262537240 Change is -0.001953486906118 Root 10 : 38.946697736364860 Change is -0.000279824590930 Root 11 : 49.678733058551220 Change is -0.002656785916483 Root 12 : 53.591491660127170 Change is -0.001715770653090 Root 13 : 53.591491660127580 Change is -0.001715770653247 Root 14 : 59.333339927235630 Change is -0.000932767278104 Root 15 : 59.333339927235730 Change is -0.000932767277972 Root 16 : 65.567360771586170 Change is -0.001226035548146 Root 17 : 66.909649839398510 Change is -0.000353450641240 Root 18 : 66.909649839399340 Change is -0.000353450641167 Root 19 : 75.180020785509020 Change is -0.000098988258897 Root 20 : 75.180020785509290 Change is -0.000098988259030 Root 21 : 76.637490990598560 Change is -0.000907214381506 Root 22 : 76.637490990598660 Change is -0.000907214381554 Root 23 : 82.228985247702580 Change is -0.000326568240605 Root 24 : 82.719491898961850 Change is -0.008221379960664 Root 25 : 95.278191948133060 Change is -0.012082092974962 Root 26 : 108.016378729364300 Change is -0.002399785072363 Root 27 : 109.967254692861500 Change is -0.001688651879441 Root 28 : 109.967254692887300 Change is -0.001688651879610 Root 29 : 117.887603786480900 Change is -0.007882834481686 Root 30 : 117.887603786485600 Change is -0.007882834481879 Root 31 : 143.312509395059300 Change is -0.007288432837629 Root 32 : 156.990413535972400 Change is -0.003124015597758 Root 33 : 158.430305807089000 Change is -0.000000000000242 Root 34 : 158.430305807089100 Change is 0.000000000000024 Root 35 : 161.142693620383700 Change is -0.002828735194495 Root 36 : 161.142693620470200 Change is -0.002828735194108 Root 37 : 188.462235246192300 Change is -0.006362720883825 Root 38 : 188.462235246192600 Change is -0.006362720883801 Root 39 : 189.519072263231500 Change is -0.000740342453479 Root 40 : 189.519072263231800 Change is -0.000740342453479 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.9373 0.8786 0.3432 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.7838 -0.7225 0.0000 1.1364 0.6148 4 0.7225 0.7838 0.0000 1.1364 0.6148 5 0.0000 0.0000 0.7036 0.4950 0.3104 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.1601 0.0256 0.0244 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4874 0.2375 0.2703 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.5451 0.5024 0.0000 0.5496 0.4515 4 -0.5024 -0.5451 0.0000 0.5496 0.4515 5 0.0000 0.0000 -0.5710 0.3260 0.2311 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.1894 0.0359 0.0167 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 -0.2374 -0.2575 0.0000 4 0.2575 -0.2374 0.0000 5 0.0000 0.0000 0.0000 6 0.0489 0.0509 0.0000 7 0.0509 -0.0489 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.4605 0.0000 0.0000 0.0000 2 -0.6164 -0.6164 -0.5644 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 -0.2575 0.2374 4 0.0000 0.0000 0.0000 0.0000 -0.2374 -0.2575 5 0.0000 0.0000 -0.5395 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.7760 -0.7464 7 0.0000 0.0000 0.0000 0.0000 -0.7464 -0.7760 8 0.3710 0.3710 -1.3983 0.0000 0.0000 0.0000 9 0.6781 0.6781 -0.0390 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.1789 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 131.5733 -131.5745 0.0000 -0.0004 4 -131.5745 131.5733 0.0000 -0.0004 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.4568 0.4568 0.3046 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.4273 -0.3630 0.0000 0.7903 0.5269 4 -0.3630 -0.4273 0.0000 0.7903 0.5269 5 0.0000 0.0000 -0.4017 0.4017 0.2678 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.0303 0.0303 0.0202 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 15.9417 eV 77.77 nm f=0.3432 =0.000 1 -> 2 0.70013 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 17.3979 eV 71.26 nm f=0.0000 =0.000 1 -> 3 0.70654 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 22.0825 eV 56.15 nm f=0.6148 =0.000 1 -> 4 0.61378 1 -> 5 -0.35060 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 22.0825 eV 56.15 nm f=0.6148 =0.000 1 -> 4 0.35060 1 -> 5 0.61378 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 25.5958 eV 48.44 nm f=0.3104 =0.000 1 -> 6 0.69911 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 30.4400 eV 40.73 nm f=0.0000 =0.000 1 -> 8 0.67730 1 -> 9 -0.20083 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 30.4400 eV 40.73 nm f=0.0000 =0.000 1 -> 8 0.20083 1 -> 9 0.67730 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 30.5880 eV 40.53 nm f=0.0000 =0.000 1 -> 7 0.69990 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 36.4994 eV 33.97 nm f=0.0000 =0.000 1 -> 10 0.70000 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 38.9467 eV 31.83 nm f=0.0244 =0.000 1 -> 11 0.70618 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.366558903211 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:10:54 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12746091D+03 Leave Link 801 at Fri Dec 4 12:10:54 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275767 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.8000233223D-02 E2= -0.3291210694D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1003992148D+01 E2 = -0.3291210694D-01 EUMP2 = -0.10976180719900D+01 Leave Link 804 at Fri Dec 4 12:10:54 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.26330453D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 1.8915410D-02 conv= 1.00D-06. RLE energy= -0.0377167817 E3= -0.44570322D-02 EUMP3= -0.11020751042D+01 E4(DQ)= -0.10206276D-02 UMP4(DQ)= -0.11030957318D+01 E4(SDQ)= -0.10493315D-02 UMP4(SDQ)= -0.11031244357D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.37104723E-01 E(Corr)= -1.1018106877 NORM(A)= 0.10058027D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.6338003D-03 conv= 1.00D-06. RLE energy= -0.0387286070 DE(Corr)= -0.38456018E-01 E(CORR)= -1.1031619826 Delta=-1.35D-03 NORM(A)= 0.10062468D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.4688773D-04 conv= 1.00D-06. RLE energy= -0.0387373788 DE(Corr)= -0.38725811E-01 E(CORR)= -1.1034317760 Delta=-2.70D-04 NORM(A)= 0.10062678D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.6375142D-05 conv= 1.00D-06. RLE energy= -0.0387394778 DE(Corr)= -0.38738562E-01 E(CORR)= -1.1034445274 Delta=-1.28D-05 NORM(A)= 0.10062706D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.9384539D-06 conv= 1.00D-06. RLE energy= -0.0387392060 DE(Corr)= -0.38739258E-01 E(CORR)= -1.1034452233 Delta=-6.96D-07 NORM(A)= 0.10062706D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0819671D-06 conv= 1.00D-06. RLE energy= -0.0387392188 DE(Corr)= -0.38739210E-01 E(CORR)= -1.1034451753 Delta= 4.80D-08 NORM(A)= 0.10062706D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7807152D-07 conv= 1.00D-06. RLE energy= -0.0387392118 DE(Corr)= -0.38739212E-01 E(CORR)= -1.1034451767 Delta=-1.41D-09 NORM(A)= 0.10062706D+01 CI/CC converged in 7 iterations to DelEn=-1.41D-09 Conv= 1.00D-08 ErrA1= 1.78D-07 Conv= 1.00D-06 Largest amplitude= 3.35D-02 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 16.978946683358 Root 2 = 18.430913198552 Root 3 = 23.116359806869 Root 4 = 23.116359806869 Root 5 = 26.638313200615 Root 6 = 31.476507281794 Root 7 = 31.476507281794 Root 8 = 31.627150060353 Root 9 = 37.537375976807 Root 10 = 39.985240731053 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.87D-01 Max= 1.22D-01 Root I= 2 Norm= 4.05D-01 Max= 2.07D-01 Root I= 3 Norm= 4.57D-01 Max= 1.25D-01 Root I= 4 Norm= 4.57D-01 Max= 1.25D-01 Root I= 5 Norm= 4.85D-01 Max= 1.15D-01 Root I= 6 Norm= 3.93D-01 Max= 1.06D-01 Root I= 7 Norm= 3.93D-01 Max= 1.06D-01 Root I= 8 Norm= 4.16D-01 Max= 1.61D-01 Root I= 9 Norm= 5.15D-01 Max= 1.87D-01 Root I= 10 Norm= 3.80D-01 Max= 1.09D-01 Root I= 11 Norm= 9.65D-01 Max= 6.69D-01 Root I= 12 Norm= 9.65D-01 Max= 6.71D-01 Root I= 13 Norm= 1.22D+00 Max= 9.55D-01 Root I= 14 Norm= 1.22D+00 Max= 9.56D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 15.756618928453 Root 2 = 17.177984876334 Root 3 = 21.744293933398 Root 4 = 21.744293933398 Root 5 = 25.439143890973 Root 6 = 30.082524756285 Root 7 = 30.082524756285 Root 8 = 30.204345231390 Root 9 = 36.209416836363 Root 10 = 38.792647021363 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.02D-01 Max= 2.39D-02 Root I= 2 Norm= 1.01D-01 Max= 2.85D-02 Root I= 3 Norm= 1.25D-01 Max= 2.50D-02 Root I= 4 Norm= 1.25D-01 Max= 2.51D-02 Root I= 5 Norm= 1.17D-01 Max= 1.64D-02 Root I= 6 Norm= 1.22D-01 Max= 1.90D-02 Root I= 7 Norm= 1.22D-01 Max= 1.87D-02 Root I= 8 Norm= 1.37D-01 Max= 3.20D-02 Root I= 9 Norm= 1.27D-01 Max= 2.23D-02 Root I= 10 Norm= 1.02D-01 Max= 2.25D-02 Root I= 11 Norm= 9.24D-01 Max= 8.49D-01 Root I= 12 Norm= 9.24D-01 Max= 7.40D-01 Root I= 13 Norm= 1.12D+00 Max= 1.07D+00 Root I= 14 Norm= 1.12D+00 Max= 1.05D+00 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 15.704587409771 Root 2 = 17.127277137905 Root 3 = 21.690646753117 Root 4 = 21.690646753117 Root 5 = 25.388234366347 Root 6 = 29.999600638957 Root 7 = 29.999600638957 Root 8 = 30.092761650178 Root 9 = 36.127032340383 Root 10 = 38.721840952024 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.67D-02 Max= 3.16D-03 Root I= 2 Norm= 1.60D-02 Max= 5.61D-03 Root I= 3 Norm= 1.54D-02 Max= 3.52D-03 Root I= 4 Norm= 1.54D-02 Max= 3.62D-03 Root I= 5 Norm= 1.99D-02 Max= 3.28D-03 Root I= 6 Norm= 2.52D-02 Max= 5.09D-03 Root I= 7 Norm= 2.52D-02 Max= 5.19D-03 Root I= 8 Norm= 4.20D-02 Max= 9.39D-03 Root I= 9 Norm= 3.37D-02 Max= 1.10D-02 Root I= 10 Norm= 3.56D-02 Max= 7.81D-03 Root I= 11 Norm= 8.05D-01 Max= 6.52D-01 Root I= 12 Norm= 8.05D-01 Max= 7.05D-01 Root I= 13 Norm= 1.11D+00 Max= 8.88D-01 Root I= 14 Norm= 1.11D+00 Max= 8.31D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 15.703265095225 Root 2 = 17.125963176806 Root 3 = 21.689795686691 Root 4 = 21.689795686691 Root 5 = 25.386050180261 Root 6 = 29.996822163327 Root 7 = 29.996822163327 Root 8 = 30.077789793357 Root 9 = 36.118568033681 Root 10 = 38.688120567677 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.43D-03 Max= 3.19D-04 Root I= 2 Norm= 2.91D-03 Max= 7.44D-04 Root I= 3 Norm= 2.17D-03 Max= 3.48D-04 Root I= 4 Norm= 2.17D-03 Max= 3.19D-04 Root I= 5 Norm= 3.87D-03 Max= 5.35D-04 Root I= 6 Norm= 4.95D-03 Max= 9.09D-04 Root I= 7 Norm= 4.95D-03 Max= 1.00D-03 Root I= 8 Norm= 1.89D-02 Max= 3.69D-03 Root I= 9 Norm= 1.25D-02 Max= 3.44D-03 Root I= 10 Norm= 3.47D-02 Max= 6.49D-03 Root I= 11 Norm= 8.39D-01 Max= 6.79D-01 Root I= 12 Norm= 8.39D-01 Max= 8.00D-01 Root I= 13 Norm= 1.12D+00 Max= 7.74D-01 Root I= 14 Norm= 1.12D+00 Max= 9.21D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 15.703228917851 Root 2 = 17.125904911112 Root 3 = 21.689766627396 Root 4 = 21.689766627396 Root 5 = 25.385992696433 Root 6 = 29.996628939834 Root 7 = 29.996628939834 Root 8 = 30.076466494089 Root 9 = 36.117424972631 Root 10 = 38.682003603762 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.55D-04 Max= 3.87D-05 Root I= 2 Norm= 4.03D-04 Max= 7.06D-05 Root I= 3 Norm= 2.48D-04 Max= 3.31D-05 Root I= 4 Norm= 2.48D-04 Max= 3.23D-05 Root I= 5 Norm= 4.63D-04 Max= 9.53D-05 Root I= 6 Norm= 6.78D-04 Max= 1.03D-04 Root I= 7 Norm= 6.78D-04 Max= 1.02D-04 Root I= 8 Norm= 3.51D-03 Max= 6.68D-04 Root I= 9 Norm= 4.48D-03 Max= 1.16D-03 Root I= 10 Norm= 7.15D-03 Max= 1.10D-03 Root I= 11 Norm= 8.02D-01 Max= 6.62D-01 Root I= 12 Norm= 8.02D-01 Max= 6.26D-01 Root I= 13 Norm= 1.12D+00 Max= 9.51D-01 Root I= 14 Norm= 1.12D+00 Max= 8.59D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 15.703227655196 Root 2 = 17.125904219663 Root 3 = 21.689765138746 Root 4 = 21.689765138746 Root 5 = 25.385992642109 Root 6 = 29.996642220253 Root 7 = 29.996642220253 Root 8 = 30.076449526459 Root 9 = 36.117353603862 Root 10 = 38.681498692161 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 2.73D-05 Max= 4.19D-06 Root I= 2 Norm= 3.72D-05 Max= 1.15D-05 Root I= 3 Norm= 2.71D-05 Max= 4.29D-06 Root I= 4 Norm= 2.71D-05 Max= 4.83D-06 Root I= 5 Norm= 4.32D-05 Max= 8.51D-06 Root I= 6 Norm= 8.46D-05 Max= 3.03D-05 Root I= 7 Norm= 8.46D-05 Max= 3.02D-05 Root I= 8 Norm= 6.30D-04 Max= 1.14D-04 Root I= 9 Norm= 8.94D-04 Max= 1.69D-04 Root I= 10 Norm= 1.49D-03 Max= 2.16D-04 Root I= 11 Norm= 1.11D+00 Max= 8.66D-01 Root I= 12 Norm= 1.11D+00 Max= 8.39D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 15.703227439957 Root 2 = 17.125903974976 Root 3 = 21.689765118285 Root 4 = 21.689765118285 Root 5 = 25.385992711597 Root 6 = 29.996641109387 Root 7 = 29.996641109387 Root 8 = 30.076453063405 Root 9 = 36.117353515444 Root 10 = 38.681432419848 Norms of the Right Residuals Root I= 1 Norm= 3.38D-06 Max= 6.89D-07 Root I= 2 Norm= 4.77D-06 Max= 7.67D-07 Root I= 3 Norm= 2.59D-06 Max= 3.78D-07 Root I= 4 Norm= 2.58D-06 Max= 3.95D-07 Root I= 5 Norm= 4.54D-06 Max= 8.04D-07 Root I= 6 Norm= 1.10D-05 Max= 3.57D-06 Root I= 7 Norm= 1.10D-05 Max= 3.57D-06 Root I= 8 Norm= 1.38D-04 Max= 2.07D-05 Root I= 9 Norm= 2.96D-04 Max= 5.61D-05 Root I= 10 Norm= 2.90D-04 Max= 5.98D-05 New vectors created: 7 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 99, NOld= 92, NNew= 7 Right eigenvalues (eV) at iteration 8 Root 1 = 15.703227434231 Root 2 = 17.125903996912 Root 3 = 21.689765138605 Root 4 = 21.689765138605 Root 5 = 25.385992715859 Root 6 = 29.996641086749 Root 7 = 29.996641086749 Root 8 = 30.076453129922 Root 9 = 36.117352151943 Root 10 = 38.681403875314 Norms of the Right Residuals Root I= 1 Norm= 3.21D-06 Max= 5.77D-07 Root I= 2 Norm= 3.92D-06 Max= 6.05D-07 Root I= 3 Norm= 3.17D-07 Max= 3.73D-08 Root I= 4 Norm= 3.30D-07 Max= 3.78D-08 Root I= 5 Norm= 4.28D-06 Max= 8.18D-07 Root I= 6 Norm= 1.76D-06 Max= 2.98D-07 Root I= 7 Norm= 1.76D-06 Max= 2.35D-07 Root I= 8 Norm= 1.83D-05 Max= 2.55D-06 Root I= 9 Norm= 6.57D-05 Max= 9.78D-06 Root I= 10 Norm= 6.26D-05 Max= 1.30D-05 New vectors created: 7 Right Eigenvector. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 99, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 15.703227436817 Root 2 = 17.125903999576 Root 3 = 21.689765137064 Root 4 = 21.689765137140 Root 5 = 25.385992715041 Root 6 = 29.996641082032 Root 7 = 29.996641082032 Root 8 = 30.076453083304 Root 9 = 36.117351282577 Root 10 = 38.678180360126 Norms of the Right Residuals Root I= 1 Norm= 2.99D-06 Max= 4.31D-07 Root I= 2 Norm= 3.86D-06 Max= 7.17D-07 Root I= 3 Norm= 2.69D-07 Max= 3.78D-08 Root I= 4 Norm= 2.71D-07 Max= 4.86D-08 Root I= 5 Norm= 4.27D-06 Max= 8.19D-07 Root I= 6 Norm= 2.75D-07 Max= 3.82D-08 Root I= 7 Norm= 3.20D-07 Max= 4.67D-08 Root I= 8 Norm= 2.15D-06 Max= 2.85D-07 Root I= 9 Norm= 9.04D-06 Max= 1.23D-06 Root I= 10 Norm= 8.15D-02 Max= 1.88D-02 New vectors created: 5 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 106, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 15.703227436817 Root 2 = 17.125903996943 Root 3 = 21.689765137121 Root 4 = 21.689765137121 Root 5 = 25.385992715041 Root 6 = 29.996641082215 Root 7 = 29.996641082215 Root 8 = 30.076453082617 Root 9 = 36.117351288001 Root 10 = 38.629342033278 Norms of the Right Residuals Root I= 1 Norm= 2.99D-06 Max= 4.31D-07 Root I= 2 Norm= 3.76D-06 Max= 8.02D-07 Root I= 3 Norm= 1.92D-07 Max= 3.14D-08 Root I= 4 Norm= 1.89D-07 Max= 3.68D-08 Root I= 5 Norm= 4.27D-06 Max= 8.19D-07 Root I= 6 Norm= 1.97D-07 Max= 3.39D-08 Root I= 7 Norm= 2.29D-07 Max= 3.31D-08 Root I= 8 Norm= 2.14D-06 Max= 3.11D-07 Root I= 9 Norm= 8.97D-06 Max= 1.20D-06 Root I= 10 Norm= 1.22D-02 Max= 2.40D-03 New vectors created: 4 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 15.703227436818 Root 2 = 17.125903996703 Root 3 = 21.689765137152 Root 4 = 21.689765137152 Root 5 = 25.385992715041 Root 6 = 29.996641082423 Root 7 = 29.996641082534 Root 8 = 30.076453080850 Root 9 = 36.117351287642 Root 10 = 38.628247665922 Norms of the Right Residuals Root I= 1 Norm= 2.99D-06 Max= 4.31D-07 Root I= 2 Norm= 3.76D-06 Max= 8.09D-07 Root I= 3 Norm= 2.28D-07 Max= 4.55D-08 Root I= 4 Norm= 2.29D-07 Max= 4.09D-08 Root I= 5 Norm= 4.27D-06 Max= 8.19D-07 Root I= 6 Norm= 3.48D-07 Max= 6.66D-08 Root I= 7 Norm= 3.46D-07 Max= 5.75D-08 Root I= 8 Norm= 2.15D-06 Max= 2.66D-07 Root I= 9 Norm= 9.01D-06 Max= 1.20D-06 Root I= 10 Norm= 2.05D-03 Max= 3.47D-04 New vectors created: 5 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 115, NNew= 5 Right eigenvalues (eV) at iteration 12 Root 1 = 15.703227436817 Root 2 = 17.125903997489 Root 3 = 21.689765137116 Root 4 = 21.689765137116 Root 5 = 25.385992715041 Root 6 = 29.996641082474 Root 7 = 29.996641082474 Root 8 = 30.076453095707 Root 9 = 36.117351325595 Root 10 = 38.628077894674 Norms of the Right Residuals Root I= 1 Norm= 2.99D-06 Max= 4.31D-07 Root I= 2 Norm= 3.74D-06 Max= 8.74D-07 Root I= 3 Norm= 1.68D-07 Max= 2.63D-08 Root I= 4 Norm= 1.84D-07 Max= 2.67D-08 Root I= 5 Norm= 4.27D-06 Max= 8.19D-07 Root I= 6 Norm= 1.09D-07 Max= 1.33D-08 Root I= 7 Norm= 1.21D-07 Max= 1.98D-08 Root I= 8 Norm= 2.11D-06 Max= 2.75D-07 Root I= 9 Norm= 8.91D-06 Max= 1.37D-06 Root I= 10 Norm= 3.00D-04 Max= 5.68D-05 New vectors created: 1 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 120, NNew= 1 Right eigenvalues (eV) at iteration 13 Root 1 = 15.703227436818 Root 2 = 17.125903996950 Root 3 = 21.689765137116 Root 4 = 21.689765137116 Root 5 = 25.385992715041 Root 6 = 29.996641082474 Root 7 = 29.996641082474 Root 8 = 30.076453106790 Root 9 = 36.117351349131 Root 10 = 38.628064002318 Norms of the Right Residuals Root I= 1 Norm= 2.99D-06 Max= 4.31D-07 Root I= 2 Norm= 3.75D-06 Max= 9.29D-07 Root I= 3 Norm= 1.79D-07 Max= 3.03D-08 Root I= 4 Norm= 1.67D-07 Max= 2.37D-08 Root I= 5 Norm= 4.27D-06 Max= 8.19D-07 Root I= 6 Norm= 1.51D-07 Max= 2.17D-08 Root I= 7 Norm= 1.39D-07 Max= 1.66D-08 Root I= 8 Norm= 2.05D-06 Max= 2.67D-07 Root I= 9 Norm= 8.75D-06 Max= 1.43D-06 Root I= 10 Norm= 3.40D-05 Max= 6.24D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 121, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 15.703227436818 Root 2 = 17.125903996952 Root 3 = 21.689765137116 Root 4 = 21.689765137116 Root 5 = 25.385992715041 Root 6 = 29.996641082474 Root 7 = 29.996641082474 Root 8 = 30.076453109938 Root 9 = 36.117351352128 Root 10 = 38.628063565186 Norms of the Right Residuals Root I= 1 Norm= 2.99D-06 Max= 4.31D-07 Root I= 2 Norm= 3.76D-06 Max= 9.30D-07 Root I= 3 Norm= 1.77D-07 Max= 3.00D-08 Root I= 4 Norm= 1.64D-07 Max= 2.31D-08 Root I= 5 Norm= 4.27D-06 Max= 8.19D-07 Root I= 6 Norm= 1.05D-07 Max= 1.30D-08 Root I= 7 Norm= 1.28D-07 Max= 1.90D-08 Root I= 8 Norm= 2.03D-06 Max= 2.62D-07 Root I= 9 Norm= 8.72D-06 Max= 1.46D-06 Root I= 10 Norm= 3.76D-06 Max= 9.21D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.577083014864 15.703227436818 78.954589456755 2 0.629365418707 17.125903996952 72.395703937187 3 0.797084236815 21.689765137116 57.162531156152 4 0.797084236815 21.689765137116 57.162531156152 5 0.932918106819 25.385992715041 48.839605736017 6 1.102356323966 29.996641082474 41.332690283926 7 1.102356323966 29.996641082474 41.332690283926 8 1.105289362134 30.076453109938 41.223008274547 9 1.327288297328 36.117351352128 34.328150570403 10 1.419555277425 38.628063565186 32.096920243691 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 15.7032 eV 78.95 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.685329 1 1 6 1 0.110677 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.685329 1 1 6 1 0.110677 ---------------------------------------------- Excited State 2: Singlet-A 17.1259 eV 72.40 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.691574 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.691574 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 0.165077 ---------------------------------------------- Excited State 3: Singlet-A 21.6898 eV 57.16 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.659162 1 1 5 1 -0.216626 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.659162 1 1 5 1 -0.216626 ---------------------------------------------- Excited State 4: Singlet-A 21.6898 eV 57.16 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.112980 1 1 5 1 -0.684585 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.112980 1 1 5 1 -0.684585 ---------------------------------------------- Excited State 5: Singlet-A 25.3860 eV 48.84 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.110679 1 1 6 1 0.686641 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.110679 1 1 6 1 0.686641 ---------------------------------------------- Excited State 6: Singlet-A 29.9966 eV 41.33 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.623472 1 1 9 1 -0.290929 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.623472 1 1 9 1 -0.290929 ---------------------------------------------- Excited State 7: Singlet-A 29.9966 eV 41.33 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.490455 1 1 9 1 0.482504 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.490455 1 1 9 1 0.482504 ---------------------------------------------- Excited State 8: Singlet-A 30.0765 eV 41.22 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.675290 1 1 10 1 0.106797 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.675290 1 1 10 1 0.106797 ---------------------------------------------- Excited State 9: Singlet-A 36.1174 eV 34.33 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.114399 1 1 10 1 0.677839 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.114399 1 1 10 1 0.677839 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 0.104615 1 1 1 1 4 1 4 1 -0.110808 1 1 1 1 5 1 5 1 -0.110808 ---------------------------------------------- Excited State 10: Singlet-A 38.6281 eV 32.10 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.105981 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.105981 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.727925 1 1 1 1 2 1 6 1 0.407602 1 1 1 1 2 1 12 1 0.109203 1 1 1 1 3 1 3 1 -0.176842 1 1 1 1 6 1 2 1 0.407602 1 1 1 1 6 1 6 1 0.136070 1 1 1 1 12 1 2 1 0.109203 Total Energy, E(EOM-CCSD) = 0.316110100691 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:11:55 2020, MaxMem= 33554432 cpu: 8.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -0.68213 Alpha virt. eigenvalues -- 0.16442 0.19609 0.47913 0.47913 0.56023 Alpha virt. eigenvalues -- 0.78415 0.79203 0.79203 0.99857 1.07317 Alpha virt. eigenvalues -- 1.52450 1.71503 1.71503 2.00061 2.00061 Alpha virt. eigenvalues -- 2.15110 2.21746 2.21746 2.55786 2.55786 Alpha virt. eigenvalues -- 2.62039 2.62039 2.77511 2.84568 3.30705 Alpha virt. eigenvalues -- 3.77553 3.85514 3.85514 4.19105 4.19105 Alpha virt. eigenvalues -- 5.10302 5.62915 5.76597 5.76597 5.77710 Alpha virt. eigenvalues -- 5.77710 6.87087 6.87087 6.90575 6.90575 Alpha virt. eigenvalues -- 6.99778 7.12084 7.12084 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0.00000 0.00000 0.00000 -0.00001 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 9YY 0.00001 57 9ZZ -0.00001 0.00005 58 9XY 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 10XXX 0.00000 62 10YYY 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00010 64 10XYY 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00002 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00002 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 10XXZ 0.00002 67 10XZZ 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 69 10YYZ 0.00001 0.00000 0.00000 0.00002 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 H 1S 0.09741 2 2S 0.35812 3 3S 0.43874 4 4S 0.09121 5 5PX 0.00000 6 5PY 0.00000 7 5PZ 0.00439 8 6PX 0.00000 9 6PY 0.00000 10 6PZ -0.00585 11 7PX 0.00000 12 7PY 0.00000 13 7PZ 0.00523 14 8XX 0.00088 15 8YY 0.00088 16 8ZZ 0.00465 17 8XY 0.00000 18 8XZ 0.00000 19 8YZ 0.00000 20 9XX 0.00289 21 9YY 0.00289 22 9ZZ -0.00674 23 9XY 0.00000 24 9XZ 0.00000 25 9YZ 0.00000 26 10XXX 0.00000 27 10YYY 0.00000 28 10ZZZ 0.00342 29 10XYY 0.00000 30 10XXY 0.00000 31 10XXZ 0.00094 32 10XZZ 0.00000 33 10YZZ 0.00000 34 10YYZ 0.00094 35 10XYZ 0.00000 36 2 H 1S 0.09741 37 2S 0.35812 38 3S 0.43874 39 4S 0.09121 40 5PX 0.00000 41 5PY 0.00000 42 5PZ 0.00439 43 6PX 0.00000 44 6PY 0.00000 45 6PZ -0.00585 46 7PX 0.00000 47 7PY 0.00000 48 7PZ 0.00523 49 8XX 0.00088 50 8YY 0.00088 51 8ZZ 0.00465 52 8XY 0.00000 53 8XZ 0.00000 54 8YZ 0.00000 55 9XX 0.00289 56 9YY 0.00289 57 9ZZ -0.00674 58 9XY 0.00000 59 9XZ 0.00000 60 9YZ 0.00000 61 10XXX 0.00000 62 10YYY 0.00000 63 10ZZZ 0.00342 64 10XYY 0.00000 65 10XXY 0.00000 66 10XXZ 0.00094 67 10XZZ 0.00000 68 10YZZ 0.00000 69 10YYZ 0.00094 70 10XYZ 0.00000 Condensed to atoms (all electrons): 1 2 1 H 0.547972 0.452028 2 H 0.452028 0.547972 Mulliken charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 4.4435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6995 YY= -1.6995 ZZ= -1.3768 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1076 YY= -0.1076 ZZ= 0.2151 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0326 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4249 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4249 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.4110 YYYY= -1.4110 ZZZZ= -2.1717 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.4703 XXZZ= -0.6225 YYZZ= -0.6225 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.058354417180D+00 E-N=-4.337904873197D+00 KE= 1.456044702016D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.682130 0.728022 2 V 0.164421 0.199329 3 V 0.196090 0.300615 4 V 0.479126 0.569631 5 V 0.479126 0.569631 6 V 0.560231 0.736262 7 V 0.784149 0.870362 8 V 0.792027 0.818738 9 V 0.792027 0.818738 10 V 0.998572 1.271977 11 V 1.073168 1.121381 12 V 1.524502 1.890891 13 V 1.715032 1.937807 14 V 1.715032 1.937807 15 V 2.000608 2.109036 16 V 2.000608 2.109036 17 V 2.151098 2.368013 18 V 2.217464 2.323845 19 V 2.217464 2.323845 20 V 2.557857 2.616888 21 V 2.557857 2.616888 22 V 2.620394 2.701910 23 V 2.620394 2.701910 24 V 2.775112 2.838584 25 V 2.845681 3.319476 26 V 3.307048 3.956272 27 V 3.775531 3.933552 28 V 3.855136 3.994914 29 V 3.855136 3.994914 30 V 4.191055 4.552334 31 V 4.191055 4.552334 32 V 5.103016 5.496567 33 V 5.629151 5.863698 34 V 5.765965 6.050868 35 V 5.765965 6.050868 36 V 5.777096 5.982495 37 V 5.777096 5.982495 38 V 6.870866 7.072117 39 V 6.870866 7.072117 40 V 6.905748 7.204800 41 V 6.905748 7.204800 42 V 6.997776 7.884238 43 V 7.120838 7.292898 44 V 7.120838 7.292898 45 V 7.181435 7.440878 46 V 7.181435 7.440878 47 V 7.275604 7.872660 48 V 7.451310 7.650855 49 V 7.451310 7.650855 50 V 7.894375 8.315624 51 V 7.894375 8.315624 52 V 8.901709 9.940300 53 V 8.935522 9.349788 54 V 9.182495 9.894533 55 V 9.182495 9.894533 56 V 9.661646 10.248127 57 V 10.151193 10.683068 58 V 10.151193 10.683068 59 V 10.774748 11.324723 60 V 10.774748 11.324723 61 V 11.305422 11.858921 62 V 11.385246 11.849313 63 V 11.385246 11.849313 64 V 13.630259 14.947958 65 V 13.851330 14.953108 66 V 15.223841 15.949275 67 V 15.223841 15.949275 68 V 18.340492 19.309281 69 V 27.561476 31.103260 70 V 34.442475 38.964909 Total kinetic energy from orbitals= 1.456044702016D+00 Leave Link 601 at Fri Dec 4 12:11:55 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 1 1.039349 Leave Link 108 at Fri Dec 4 12:11:56 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.550000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.550000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 3315.4056217 3315.4056217 Leave Link 202 at Fri Dec 4 12:11:56 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.9621403793 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:11:57 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 9.95D-06 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:11:57 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:11:57 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:11:57 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.15935440192075 Leave Link 401 at Fri Dec 4 12:11:58 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071947. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.09563267050167 DIIS: error= 1.14D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.09563267050167 IErMin= 1 ErrMin= 1.14D-02 ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 1.32D-03 IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=3.29D-04 MaxDP=5.53D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1.09009585275301 Delta-E= 0.005536817749 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.53D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1.09563267050167 IErMin= 1 ErrMin= 1.14D-02 ErrMax= 2.53D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.97D-03 BMatP= 1.32D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D+01-0.436D+00 Coeff: 0.144D+01-0.436D+00 Gap= 0.849 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=3.91D-03 DE= 5.54D-03 OVMax= 5.05D-02 Cycle 3 Pass 1 IDiag 1: E= -1.09642088808482 Delta-E= -0.006325035332 Rises=F Damp=F DIIS: error= 7.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.09642088808482 IErMin= 3 ErrMin= 7.01D-04 ErrMax= 7.01D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.95D-06 BMatP= 1.32D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.979D-01 0.298D-01 0.107D+01 Coeff: -0.979D-01 0.298D-01 0.107D+01 Gap= 0.823 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=5.05D-04 DE=-6.33D-03 OVMax= 6.65D-04 Cycle 4 Pass 1 IDiag 1: E= -1.09642350534277 Delta-E= -0.000002617258 Rises=F Damp=F DIIS: error= 6.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.09642350534277 IErMin= 4 ErrMin= 6.83D-05 ErrMax= 6.83D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-08 BMatP= 4.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01-0.331D-02-0.150D+00 0.114D+01 Coeff: 0.110D-01-0.331D-02-0.150D+00 0.114D+01 Gap= 0.823 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=3.35D-05 DE=-2.62D-06 OVMax= 1.09D-04 Cycle 5 Pass 1 IDiag 1: E= -1.09642354574350 Delta-E= -0.000000040401 Rises=F Damp=F DIIS: error= 4.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.09642354574350 IErMin= 5 ErrMin= 4.33D-06 ErrMax= 4.33D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.95D-10 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02 0.413D-03 0.206D-01-0.207D+00 0.119D+01 Coeff: -0.139D-02 0.413D-03 0.206D-01-0.207D+00 0.119D+01 Gap= 0.823 Goal= None Shift= 0.000 RMSDP=4.13D-07 MaxDP=6.30D-06 DE=-4.04D-08 OVMax= 1.41D-05 Cycle 6 Pass 1 IDiag 1: E= -1.09642354623301 Delta-E= -0.000000000490 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.09642354623301 IErMin= 6 ErrMin= 3.25D-07 ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.84D-13 BMatP= 2.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.406D-04-0.204D-02 0.222D-01-0.166D+00 0.115D+01 Coeff: 0.134D-03-0.406D-04-0.204D-02 0.222D-01-0.166D+00 0.115D+01 Gap= 0.823 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=4.46D-07 DE=-4.90D-10 OVMax= 8.29D-07 Cycle 7 Pass 1 IDiag 1: E= -1.09642354623455 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.81D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1.09642354623455 IErMin= 7 ErrMin= 8.81D-09 ErrMax= 8.81D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.45D-16 BMatP= 9.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-04 0.461D-05 0.224D-03-0.246D-02 0.188D-01-0.140D+00 Coeff-Com: 0.112D+01 Coeff: -0.148D-04 0.461D-05 0.224D-03-0.246D-02 0.188D-01-0.140D+00 Coeff: 0.112D+01 Gap= 0.823 Goal= None Shift= 0.000 RMSDP=1.06D-09 MaxDP=2.26D-08 DE=-1.54D-12 OVMax= 2.76D-08 SCF Done: E(RHF) = -1.09642354623 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 1.7994 KE= 1.371545253717D+00 PE=-4.165492064404D+00 EE= 7.353828851982D-01 Leave Link 502 at Fri Dec 4 12:11:59 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.11441275D+03 Leave Link 801 at Fri Dec 4 12:12:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 6 Excitation Energies [eV] at current iteration: Root 1 : 15.352918356244230 Root 2 : 16.972074621709250 Root 3 : 21.553579643028650 Root 4 : 21.553579643028850 Root 5 : 24.950117427618680 Root 6 : 29.853760530507250 Root 7 : 29.853760530507270 Root 8 : 29.926063804136050 Root 9 : 36.253142533582060 Root 10 : 38.184481549108970 Root 11 : 47.915395414711890 Root 12 : 53.022764877254960 Root 13 : 53.022764877256120 Root 14 : 58.573888447227620 Root 15 : 58.573888447227660 Root 16 : 64.696548585189920 Root 17 : 66.560063794285340 Root 18 : 66.560063794285380 Root 19 : 75.063331779128190 Root 20 : 75.063331779128300 Root 21 : 76.275929833503030 Root 22 : 76.275929833503110 Root 23 : 81.224819718494960 Root 24 : 82.731863307136760 Root 25 : 93.694813027111490 Root 26 : 103.057900782172000 Root 27 : 104.456242582011600 Root 28 : 104.456242582031800 Root 29 : 117.587178526123600 Root 30 : 117.587178526129100 Root 31 : 136.259885548486900 Root 32 : 152.199366186149300 Root 33 : 152.199366186188300 Root 34 : 152.285866180500900 Root 35 : 157.334656918176200 Root 36 : 157.334656918176400 Root 37 : 184.494187098450000 Root 38 : 184.494187098450100 Root 39 : 193.083751832488800 Root 40 : 193.083751832489900 Iteration 2 Dimension 67 NMult 40 NNew 27 CISAX will form 27 AO SS matrices at one time. NMat= 27 NSing= 27 JSym2X= 0. Root 1 has converged. Root 2 has converged. New state 3 was old state 4 Root 3 not converged, maximum delta is 0.389111220631532 New state 4 was old state 3 Root 4 not converged, maximum delta is 0.389111220631533 Root 5 not converged, maximum delta is 0.001092642770998 Root 6 not converged, maximum delta is 0.409411142662328 Root 7 not converged, maximum delta is 0.409411142662327 Root 8 has converged. Root 9 not converged, maximum delta is 0.001690911460369 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 15.352840367563500 Change is -0.000077988680735 Root 2 : 16.971701317814440 Change is -0.000373303894814 Root 3 : 21.553372137934920 Change is -0.000207505093931 Root 4 : 21.553372137935060 Change is -0.000207505093586 Root 5 : 24.949626775793720 Change is -0.000490651824954 Root 6 : 29.853730530179540 Change is -0.000030000327708 Root 7 : 29.853730530179750 Change is -0.000030000327514 Root 8 : 29.925931085737980 Change is -0.000132718398074 Root 9 : 36.251558108854650 Change is -0.001584424727406 Root 10 : 38.184384194355260 Change is -0.000097354753715 Root 11 : 47.913390411879850 Change is -0.002005002832044 Root 12 : 53.021269157992720 Change is -0.001495719262243 Root 13 : 53.021269157993470 Change is -0.001495719262653 Root 14 : 58.573047850838210 Change is -0.000840596389447 Root 15 : 58.573047850838310 Change is -0.000840596389314 Root 16 : 64.695466909413160 Change is -0.001081675776763 Root 17 : 66.559729990351680 Change is -0.000333803933654 Root 18 : 66.559729990351810 Change is -0.000333803933569 Root 19 : 75.062752643050170 Change is -0.000579136078019 Root 20 : 75.062752643050270 Change is -0.000579136078043 Root 21 : 76.275007173204600 Change is -0.000922660298516 Root 22 : 76.275007173204740 Change is -0.000922660298299 Root 23 : 81.224713167651030 Change is -0.000106550843930 Root 24 : 82.725036420127400 Change is -0.006826887009369 Root 25 : 93.685467124809550 Change is -0.009345902301939 Root 26 : 103.056008536996000 Change is -0.001892245175997 Root 27 : 104.454984273685800 Change is -0.001258308325849 Root 28 : 104.454984273706100 Change is -0.001258308325741 Root 29 : 117.580377771595700 Change is -0.006800754527962 Root 30 : 117.580377771601100 Change is -0.006800754528059 Root 31 : 136.252992381305900 Change is -0.006893167181060 Root 32 : 152.196497109780500 Change is -0.002869076368876 Root 33 : 152.196497109819300 Change is -0.002869076368972 Root 34 : 152.282522074829700 Change is -0.003344105671141 Root 35 : 157.334656918176300 Change is 0.000000000000121 Root 36 : 157.334656918176400 Change is -0.000000000000024 Root 37 : 184.489677905236100 Change is -0.004509193213953 Root 38 : 184.489677905236400 Change is -0.004509193213736 Root 39 : 193.083751832488800 Change is -0.000000000000048 Root 40 : 193.083751832489700 Change is -0.000000000000193 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.9953 0.9906 0.3726 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.4795 0.9842 0.0000 1.1987 0.6330 4 0.9842 0.4795 0.0000 1.1987 0.6330 5 0.0000 0.0000 0.7138 0.5096 0.3115 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.1049 0.0110 0.0103 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4939 0.2439 0.2882 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.3231 -0.6632 0.0000 0.5442 0.4581 4 -0.6632 -0.3231 0.0000 0.5442 0.4581 5 0.0000 0.0000 -0.5566 0.3098 0.2253 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.1203 0.0145 0.0069 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.3446 0.1679 0.0000 4 0.1679 -0.3446 0.0000 5 0.0000 0.0000 0.0000 6 0.0727 0.0454 0.0000 7 0.0454 -0.0727 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.5133 0.0000 0.0000 0.0000 2 -0.6321 -0.6321 -0.5758 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.1679 -0.3446 4 0.0000 0.0000 0.0000 0.0000 -0.3446 -0.1679 5 0.0000 0.0000 -0.5785 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.5824 -0.9334 7 0.0000 0.0000 0.0000 0.0000 -0.9334 -0.5824 8 0.3801 0.3801 -1.4326 0.0000 0.0000 0.0000 9 0.6729 0.6729 -0.0410 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.1251 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 116.8689 -116.8632 0.0000 0.0019 4 -116.8632 116.8689 0.0000 0.0019 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.4915 0.4915 0.3277 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1549 -0.6527 0.0000 0.8077 0.5384 4 -0.6527 -0.1549 0.0000 0.8077 0.5384 5 0.0000 0.0000 -0.3974 0.3974 0.2649 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.0126 0.0126 0.0084 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 15.3528 eV 80.76 nm f=0.3726 =0.000 1 -> 2 0.70100 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 16.9717 eV 73.05 nm f=0.0000 =0.000 1 -> 3 0.70660 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 21.5534 eV 57.52 nm f=0.6330 =0.000 1 -> 4 0.62507 1 -> 5 -0.33012 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 21.5534 eV 57.52 nm f=0.6330 =0.000 1 -> 4 0.33012 1 -> 5 0.62507 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 24.9496 eV 49.69 nm f=0.3115 =0.000 1 -> 6 0.70027 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 29.8537 eV 41.53 nm f=0.0000 =0.000 1 -> 8 0.67515 1 -> 9 -0.20809 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 29.8537 eV 41.53 nm f=0.0000 =0.000 1 -> 8 0.20809 1 -> 9 0.67515 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 29.9259 eV 41.43 nm f=0.0000 =0.000 1 -> 7 0.70078 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 36.2516 eV 34.20 nm f=0.0000 =0.000 1 -> 10 0.70088 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 38.1844 eV 32.47 nm f=0.0103 =0.000 1 -> 11 0.70656 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.306826813620 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:12:05 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.11441275D+03 Leave Link 801 at Fri Dec 4 12:12:05 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275767 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.8419498934D-02 E2= -0.3287717649D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1004200926D+01 E2 = -0.3287717649D-01 EUMP2 = -0.11293007227208D+01 Leave Link 804 at Fri Dec 4 12:12:06 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.27680935D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 2.0035911D-02 conv= 1.00D-06. RLE energy= -0.0377888859 E3= -0.45514279D-02 EUMP3= -0.11338521507D+01 E4(DQ)= -0.10810632D-02 UMP4(DQ)= -0.11349332139D+01 E4(SDQ)= -0.11167162D-02 UMP4(SDQ)= -0.11349688669D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.37150474E-01 E(Corr)= -1.1335740199 NORM(A)= 0.10061761D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.0776439D-03 conv= 1.00D-06. RLE energy= -0.0388932928 DE(Corr)= -0.38586464E-01 E(CORR)= -1.1350100099 Delta=-1.44D-03 NORM(A)= 0.10066931D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.4848922D-04 conv= 1.00D-06. RLE energy= -0.0389045780 DE(Corr)= -0.38889871E-01 E(CORR)= -1.1353134171 Delta=-3.03D-04 NORM(A)= 0.10067200D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.3894588D-05 conv= 1.00D-06. RLE energy= -0.0389073606 DE(Corr)= -0.38906115E-01 E(CORR)= -1.1353296616 Delta=-1.62D-05 NORM(A)= 0.10067235D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.8294708D-06 conv= 1.00D-06. RLE energy= -0.0389070045 DE(Corr)= -0.38907076E-01 E(CORR)= -1.1353306225 Delta=-9.61D-07 NORM(A)= 0.10067234D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4021744D-06 conv= 1.00D-06. RLE energy= -0.0389070235 DE(Corr)= -0.38907011E-01 E(CORR)= -1.1353305575 Delta= 6.50D-08 NORM(A)= 0.10067234D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5053970D-07 conv= 1.00D-06. RLE energy= -0.0389070137 DE(Corr)= -0.38907014E-01 E(CORR)= -1.1353305599 Delta=-2.40D-09 NORM(A)= 0.10067234D+01 CI/CC converged in 7 iterations to DelEn=-2.40D-09 Conv= 1.00D-08 ErrA1= 2.51D-07 Conv= 1.00D-06 Largest amplitude= 3.80D-02 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 16.392902135866 Root 2 = 18.005681373443 Root 3 = 22.589268783892 Root 4 = 22.589268783892 Root 5 = 25.997155398438 Root 6 = 30.892789081312 Root 7 = 30.892789081312 Root 8 = 30.968299258042 Root 9 = 37.292497355952 Root 10 = 39.224609372998 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.82D-01 Max= 1.20D-01 Root I= 2 Norm= 3.96D-01 Max= 2.02D-01 Root I= 3 Norm= 4.48D-01 Max= 1.48D-01 Root I= 4 Norm= 4.48D-01 Max= 1.48D-01 Root I= 5 Norm= 4.88D-01 Max= 1.15D-01 Root I= 6 Norm= 3.87D-01 Max= 9.61D-02 Root I= 7 Norm= 3.87D-01 Max= 1.01D-01 Root I= 8 Norm= 4.09D-01 Max= 1.55D-01 Root I= 9 Norm= 5.07D-01 Max= 1.77D-01 Root I= 10 Norm= 3.52D-01 Max= 1.11D-01 Root I= 11 Norm= 9.43D-01 Max= 7.96D-01 Root I= 12 Norm= 9.43D-01 Max= 7.97D-01 Root I= 13 Norm= 1.20D+00 Max= 8.89D-01 Root I= 14 Norm= 1.20D+00 Max= 9.30D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 15.196325539414 Root 2 = 16.788104830650 Root 3 = 21.255596022145 Root 4 = 21.255596022145 Root 5 = 24.832225702818 Root 6 = 29.492883817140 Root 7 = 29.492883817140 Root 8 = 29.525955308273 Root 9 = 35.941603960331 Root 10 = 38.069767450581 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.01D-01 Max= 2.34D-02 Root I= 2 Norm= 1.00D-01 Max= 2.89D-02 Root I= 3 Norm= 1.12D-01 Max= 2.04D-02 Root I= 4 Norm= 1.12D-01 Max= 2.33D-02 Root I= 5 Norm= 1.18D-01 Max= 1.65D-02 Root I= 6 Norm= 1.35D-01 Max= 2.46D-02 Root I= 7 Norm= 1.35D-01 Max= 2.29D-02 Root I= 8 Norm= 1.44D-01 Max= 3.27D-02 Root I= 9 Norm= 1.31D-01 Max= 2.36D-02 Root I= 10 Norm= 9.94D-02 Max= 2.17D-02 Root I= 11 Norm= 8.30D-01 Max= 6.63D-01 Root I= 12 Norm= 8.30D-01 Max= 7.88D-01 Root I= 13 Norm= 1.20D+00 Max= 1.13D+00 Root I= 14 Norm= 1.20D+00 Max= 8.61D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 15.144536979506 Root 2 = 16.738193061476 Root 3 = 21.203260244846 Root 4 = 21.203260244846 Root 5 = 24.783326145825 Root 6 = 29.385341138781 Root 7 = 29.395294396849 Root 8 = 29.395294396849 Root 9 = 35.843814470840 Root 10 = 38.001299086243 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.75D-02 Max= 3.25D-03 Root I= 2 Norm= 1.62D-02 Max= 5.89D-03 Root I= 3 Norm= 1.61D-02 Max= 3.34D-03 Root I= 4 Norm= 1.61D-02 Max= 3.76D-03 Root I= 5 Norm= 1.96D-02 Max= 3.50D-03 Root I= 6 Norm= 5.39D-02 Max= 1.07D-02 Root I= 7 Norm= 2.79D-02 Max= 6.79D-03 Root I= 8 Norm= 2.79D-02 Max= 6.79D-03 Root I= 9 Norm= 4.04D-02 Max= 1.54D-02 Root I= 10 Norm= 3.68D-02 Max= 7.88D-03 Root I= 11 Norm= 8.36D-01 Max= 6.86D-01 Root I= 12 Norm= 8.36D-01 Max= 8.05D-01 Root I= 13 Norm= 1.09D+00 Max= 7.81D-01 Root I= 14 Norm= 1.09D+00 Max= 7.86D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 15.142993132416 Root 2 = 16.736847061997 Root 3 = 21.202460336048 Root 4 = 21.202460336048 Root 5 = 24.781401213930 Root 6 = 29.358985513092 Root 7 = 29.391846272762 Root 8 = 29.391846272762 Root 9 = 35.830139342882 Root 10 = 37.937308656419 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.85D-03 Max= 3.61D-04 Root I= 2 Norm= 2.90D-03 Max= 7.34D-04 Root I= 3 Norm= 2.22D-03 Max= 3.74D-04 Root I= 4 Norm= 2.22D-03 Max= 3.63D-04 Root I= 5 Norm= 3.94D-03 Max= 4.89D-04 Root I= 6 Norm= 2.52D-02 Max= 4.79D-03 Root I= 7 Norm= 6.25D-03 Max= 1.37D-03 Root I= 8 Norm= 6.25D-03 Max= 1.22D-03 Root I= 9 Norm= 1.83D-02 Max= 4.09D-03 Root I= 10 Norm= 7.13D-02 Max= 1.21D-02 Root I= 11 Norm= 8.24D-01 Max= 7.48D-01 Root I= 12 Norm= 8.24D-01 Max= 7.90D-01 Root I= 13 Norm= 1.20D+00 Max= 8.54D-01 Root I= 14 Norm= 1.20D+00 Max= 1.10D+00 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 15.142949606659 Root 2 = 16.736783056016 Root 3 = 21.202429799891 Root 4 = 21.202429799891 Root 5 = 24.781344197629 Root 6 = 29.356685901127 Root 7 = 29.391577528060 Root 8 = 29.391577528060 Root 9 = 35.827574530286 Root 10 = 37.781042745194 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.03D-04 Max= 3.82D-05 Root I= 2 Norm= 3.83D-04 Max= 6.92D-05 Root I= 3 Norm= 3.04D-04 Max= 3.86D-05 Root I= 4 Norm= 3.04D-04 Max= 4.56D-05 Root I= 5 Norm= 4.26D-04 Max= 8.22D-05 Root I= 6 Norm= 4.72D-03 Max= 9.34D-04 Root I= 7 Norm= 7.67D-04 Max= 1.20D-04 Root I= 8 Norm= 7.67D-04 Max= 1.23D-04 Root I= 9 Norm= 8.51D-03 Max= 1.82D-03 Root I= 10 Norm= 2.62D-01 Max= 6.65D-02 Root I= 11 Norm= 9.17D-01 Max= 8.16D-01 Root I= 12 Norm= 9.17D-01 Max= 8.08D-01 Root I= 13 Norm= 1.09D+00 Max= 8.39D-01 Root I= 14 Norm= 1.09D+00 Max= 8.61D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 15.142947309464 Root 2 = 16.736782592972 Root 3 = 21.202428607073 Root 4 = 21.202428607073 Root 5 = 24.781345882904 Root 6 = 29.356671837580 Root 7 = 29.391585139929 Root 8 = 29.391585139929 Root 9 = 35.826901800990 Root 10 = 36.722368335489 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.50D-05 Max= 6.05D-06 Root I= 2 Norm= 3.82D-05 Max= 9.94D-06 Root I= 3 Norm= 2.57D-05 Max= 4.49D-06 Root I= 4 Norm= 2.57D-05 Max= 4.57D-06 Root I= 5 Norm= 4.64D-05 Max= 6.80D-06 Root I= 6 Norm= 8.84D-04 Max= 1.73D-04 Root I= 7 Norm= 1.18D-04 Max= 2.88D-05 Root I= 8 Norm= 1.18D-04 Max= 3.75D-05 Root I= 9 Norm= 4.32D-03 Max= 1.19D-03 Root I= 10 Norm= 8.84D-02 Max= 2.40D-02 Root I= 11 Norm= 7.92D-01 Max= 7.60D-01 Root I= 12 Norm= 7.92D-01 Max= 7.58D-01 Root I= 13 Norm= 1.23D+00 Max= 1.02D+00 Root I= 14 Norm= 1.23D+00 Max= 1.14D+00 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 15.142947128478 Root 2 = 16.736782436147 Root 3 = 21.202428556882 Root 4 = 21.202428556882 Root 5 = 24.781345886452 Root 6 = 29.356673485524 Root 7 = 29.391584255919 Root 8 = 29.391584255919 Root 9 = 35.826764874472 Root 10 = 36.625519416216 Norms of the Right Residuals Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 Root I= 2 Norm= 5.27D-06 Max= 7.88D-07 Root I= 3 Norm= 2.79D-06 Max= 4.57D-07 Root I= 4 Norm= 2.79D-06 Max= 4.66D-07 Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 Root I= 6 Norm= 1.85D-04 Max= 3.18D-05 Root I= 7 Norm= 1.60D-05 Max= 3.62D-06 Root I= 8 Norm= 1.60D-05 Max= 4.12D-06 Root I= 9 Norm= 1.59D-03 Max= 2.74D-04 Root I= 10 Norm= 3.12D-02 Max= 5.41D-03 New vectors created: 7 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 101, NOld= 94, NNew= 7 Right eigenvalues (eV) at iteration 8 Root 1 = 15.142947128478 Root 2 = 16.736782455408 Root 3 = 21.202428576239 Root 4 = 21.202428576326 Root 5 = 24.781345886452 Root 6 = 29.356673148704 Root 7 = 29.391584140557 Root 8 = 29.391584140557 Root 9 = 35.826745622478 Root 10 = 36.619214496815 Norms of the Right Residuals Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 Root I= 2 Norm= 2.96D-06 Max= 5.64D-07 Root I= 3 Norm= 3.64D-07 Max= 4.01D-08 Root I= 4 Norm= 3.86D-07 Max= 4.85D-08 Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 Root I= 6 Norm= 1.71D-05 Max= 3.45D-06 Root I= 7 Norm= 2.49D-06 Max= 3.56D-07 Root I= 8 Norm= 2.50D-06 Max= 3.57D-07 Root I= 9 Norm= 1.75D-04 Max= 3.63D-05 Root I= 10 Norm= 3.53D-03 Max= 8.20D-04 New vectors created: 7 Right Eigenvector. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 101, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 15.142947128478 Root 2 = 16.736782455588 Root 3 = 21.202428574258 Root 4 = 21.202428574732 Root 5 = 24.781345886452 Root 6 = 29.356673325024 Root 7 = 29.391584137122 Root 8 = 29.391584137311 Root 9 = 35.826744426136 Root 10 = 36.619168083483 Norms of the Right Residuals Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 Root I= 2 Norm= 2.95D-06 Max= 5.76D-07 Root I= 3 Norm= 1.74D-07 Max= 2.73D-08 Root I= 4 Norm= 2.38D-07 Max= 3.46D-08 Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 Root I= 6 Norm= 1.68D-06 Max= 2.83D-07 Root I= 7 Norm= 3.43D-07 Max= 4.10D-08 Root I= 8 Norm= 3.89D-07 Max= 5.33D-08 Root I= 9 Norm= 2.35D-05 Max= 4.36D-06 Root I= 10 Norm= 4.77D-04 Max= 9.24D-05 New vectors created: 6 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 108, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 15.142947128479 Root 2 = 16.736782455852 Root 3 = 21.202428574241 Root 4 = 21.202428574356 Root 5 = 24.781345886452 Root 6 = 29.356673355123 Root 7 = 29.391584137760 Root 8 = 29.391584137760 Root 9 = 35.826744712394 Root 10 = 36.619180162064 Norms of the Right Residuals Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 Root I= 2 Norm= 2.84D-06 Max= 5.52D-07 Root I= 3 Norm= 1.81D-07 Max= 2.76D-08 Root I= 4 Norm= 2.24D-07 Max= 3.29D-08 Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 Root I= 6 Norm= 8.48D-07 Max= 1.32D-07 Root I= 7 Norm= 2.19D-07 Max= 3.44D-08 Root I= 8 Norm= 2.29D-07 Max= 3.50D-08 Root I= 9 Norm= 3.42D-06 Max= 6.10D-07 Root I= 10 Norm= 7.04D-05 Max= 1.27D-05 New vectors created: 5 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 114, NNew= 5 Right eigenvalues (eV) at iteration 11 Root 1 = 15.142947128478 Root 2 = 16.736782457137 Root 3 = 21.202428574178 Root 4 = 21.202428574263 Root 5 = 24.781345886452 Root 6 = 29.356673355219 Root 7 = 29.391584138080 Root 8 = 29.391584138080 Root 9 = 35.826744708889 Root 10 = 36.619177305161 Norms of the Right Residuals Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 Root I= 2 Norm= 2.82D-06 Max= 5.13D-07 Root I= 3 Norm= 1.97D-07 Max= 2.52D-08 Root I= 4 Norm= 2.39D-07 Max= 3.69D-08 Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 Root I= 6 Norm= 8.42D-07 Max= 1.45D-07 Root I= 7 Norm= 1.97D-07 Max= 2.85D-08 Root I= 8 Norm= 2.21D-07 Max= 3.72D-08 Root I= 9 Norm= 4.32D-07 Max= 8.69D-08 Root I= 10 Norm= 9.37D-06 Max= 1.77D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 124, NOld= 119, NNew= 5 Right eigenvalues (eV) at iteration 12 Root 1 = 15.142947128478 Root 2 = 16.736782456680 Root 3 = 21.202428574147 Root 4 = 21.202428574231 Root 5 = 24.781345886452 Root 6 = 29.356673354947 Root 7 = 29.391584138207 Root 8 = 29.391584138207 Root 9 = 35.826744709101 Root 10 = 36.619177026012 Norms of the Right Residuals Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 Root I= 2 Norm= 2.84D-06 Max= 5.06D-07 Root I= 3 Norm= 1.79D-07 Max= 2.49D-08 Root I= 4 Norm= 2.21D-07 Max= 3.23D-08 Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 Root I= 6 Norm= 8.41D-07 Max= 1.46D-07 Root I= 7 Norm= 2.54D-07 Max= 4.23D-08 Root I= 8 Norm= 2.57D-07 Max= 4.75D-08 Root I= 9 Norm= 2.41D-07 Max= 4.04D-08 Root I= 10 Norm= 1.38D-06 Max= 3.46D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 127, NOld= 124, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 15.142947128479 Root 2 = 16.736782456680 Root 3 = 21.202428574135 Root 4 = 21.202428574186 Root 5 = 24.781345886452 Root 6 = 29.356673354947 Root 7 = 29.391584138201 Root 8 = 29.391584138201 Root 9 = 35.826744709101 Root 10 = 36.619177026012 Norms of the Right Residuals Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 Root I= 2 Norm= 2.84D-06 Max= 5.06D-07 Root I= 3 Norm= 1.70D-07 Max= 2.69D-08 Root I= 4 Norm= 2.08D-07 Max= 2.92D-08 Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 Root I= 6 Norm= 8.41D-07 Max= 1.46D-07 Root I= 7 Norm= 1.96D-07 Max= 2.80D-08 Root I= 8 Norm= 1.83D-07 Max= 2.62D-08 Root I= 9 Norm= 2.41D-07 Max= 4.04D-08 Root I= 10 Norm= 1.38D-06 Max= 3.46D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 129, NOld= 127, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 15.142947128478 Root 2 = 16.736782456680 Root 3 = 21.202428574137 Root 4 = 21.202428574256 Root 5 = 24.781345886452 Root 6 = 29.356673354947 Root 7 = 29.391584138194 Root 8 = 29.391584138194 Root 9 = 35.826744709101 Root 10 = 36.619177026012 Norms of the Right Residuals Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 Root I= 2 Norm= 2.84D-06 Max= 5.06D-07 Root I= 3 Norm= 1.64D-07 Max= 2.36D-08 Root I= 4 Norm= 1.97D-07 Max= 2.77D-08 Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 Root I= 6 Norm= 8.41D-07 Max= 1.46D-07 Root I= 7 Norm= 1.95D-07 Max= 2.80D-08 Root I= 8 Norm= 1.64D-07 Max= 2.19D-08 Root I= 9 Norm= 2.41D-07 Max= 4.04D-08 Root I= 10 Norm= 1.38D-06 Max= 3.46D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 131 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 131, NOld= 129, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 15.142947128479 Root 2 = 16.736782456680 Root 3 = 21.202428574133 Root 4 = 21.202428574265 Root 5 = 24.781345886452 Root 6 = 29.356673354947 Root 7 = 29.391584138197 Root 8 = 29.391584138197 Root 9 = 35.826744709101 Root 10 = 36.619177026012 Norms of the Right Residuals Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 Root I= 2 Norm= 2.84D-06 Max= 5.06D-07 Root I= 3 Norm= 1.60D-07 Max= 2.26D-08 Root I= 4 Norm= 1.92D-07 Max= 2.64D-08 Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 Root I= 6 Norm= 8.41D-07 Max= 1.46D-07 Root I= 7 Norm= 1.65D-07 Max= 2.34D-08 Root I= 8 Norm= 1.46D-07 Max= 2.10D-08 Root I= 9 Norm= 2.41D-07 Max= 4.04D-08 Root I= 10 Norm= 1.38D-06 Max= 3.46D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.556493091499 15.142947128479 81.875863720629 2 0.615065464604 16.736782456680 74.078866629778 3 0.779174946884 21.202428574133 58.476408543717 4 0.779174946889 21.202428574265 58.476408543355 5 0.910697743764 24.781345886452 50.031256619432 6 1.078837941703 29.356673354947 42.233732018246 7 1.080120889437 29.391584138197 42.183567567857 8 1.080120889437 29.391584138197 42.183567567857 9 1.316608699241 35.826744709101 34.606601450593 10 1.345730052311 36.619177026012 33.857720902337 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 15.1429 eV 81.88 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.686224 1 1 6 1 -0.104293 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.686224 1 1 6 1 -0.104293 ---------------------------------------------- Excited State 2: Singlet-A 16.7368 eV 74.08 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.691620 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.691620 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 0.166732 ---------------------------------------------- Excited State 3: Singlet-A 21.2024 eV 58.48 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.273849 1 1 5 1 -0.637617 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.273849 1 1 5 1 -0.637617 ---------------------------------------------- Excited State 4: Singlet-A 21.2024 eV 58.48 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.693891 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.693891 ---------------------------------------------- Excited State 5: Singlet-A 24.7813 eV 50.03 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.103438 1 1 6 1 -0.688380 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.103438 1 1 6 1 -0.688380 ---------------------------------------------- Excited State 6: Singlet-A 29.3567 eV 42.23 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.670170 1 1 10 1 -0.101275 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.670170 1 1 10 1 -0.101275 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.128726 1 1 1 1 2 1 6 1 -0.108871 1 1 1 1 6 1 2 1 -0.108871 ---------------------------------------------- Excited State 7: Singlet-A 29.3916 eV 42.18 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.685790 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.685790 ---------------------------------------------- Excited State 8: Singlet-A 29.3916 eV 42.18 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.249200 1 1 9 1 0.638932 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.249200 1 1 9 1 0.638932 ---------------------------------------------- Excited State 9: Singlet-A 35.8267 eV 34.61 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.118129 1 1 10 1 0.671987 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.118129 1 1 10 1 0.671987 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 0.123752 1 1 1 1 4 1 4 1 -0.126221 1 1 1 1 5 1 5 1 -0.126221 ---------------------------------------------- Excited State 10: Singlet-A 36.6192 eV 33.86 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.130452 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.130452 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.732414 1 1 1 1 2 1 6 1 0.404040 1 1 1 1 2 1 12 1 0.111533 1 1 1 1 3 1 3 1 -0.151942 1 1 1 1 6 1 2 1 0.404040 1 1 1 1 6 1 6 1 0.125620 1 1 1 1 12 1 2 1 0.111533 Total Energy, E(EOM-CCSD) = 0.210399492403 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:13:12 2020, MaxMem= 33554432 cpu: 8.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 2 1.133836 Leave Link 108 at Fri Dec 4 12:13:12 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.600000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.600000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 2785.8616682 2785.8616682 Leave Link 202 at Fri Dec 4 12:13:12 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.8819620143 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:13:13 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.19D-05 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:13:13 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:13:13 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:13:13 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.17557780521942 Leave Link 401 at Fri Dec 4 12:13:14 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071947. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.11550616861837 DIIS: error= 1.02D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.11550616861837 IErMin= 1 ErrMin= 1.02D-02 ErrMax= 1.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 1.09D-03 IDIUse=3 WtCom= 8.98D-01 WtEn= 1.02D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.84D-04 MaxDP=6.00D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1.11107001615726 Delta-E= 0.004436152461 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.35D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1.11550616861837 IErMin= 1 ErrMin= 1.02D-02 ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.73D-03 BMatP= 1.09D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D+01-0.500D+00 Coeff: 0.150D+01-0.500D+00 Gap= 0.827 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=2.93D-03 DE= 4.44D-03 OVMax= 4.63D-02 Cycle 3 Pass 1 IDiag 1: E= -1.11620231864394 Delta-E= -0.005132302487 Rises=F Damp=F DIIS: error= 4.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.11620231864394 IErMin= 3 ErrMin= 4.57D-04 ErrMax= 4.57D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.07D-06 BMatP= 1.09D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-01 0.305D-01 0.106D+01 Coeff: -0.927D-01 0.305D-01 0.106D+01 Gap= 0.800 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=2.68D-04 DE=-5.13D-03 OVMax= 4.78D-04 Cycle 4 Pass 1 IDiag 1: E= -1.11620375642963 Delta-E= -0.000001437786 Rises=F Damp=F DIIS: error= 4.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.11620375642963 IErMin= 4 ErrMin= 4.62D-05 ErrMax= 4.62D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-08 BMatP= 3.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.973D-02-0.318D-02-0.138D+00 0.113D+01 Coeff: 0.973D-02-0.318D-02-0.138D+00 0.113D+01 Gap= 0.800 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.36D-05 DE=-1.44D-06 OVMax= 7.73D-05 Cycle 5 Pass 1 IDiag 1: E= -1.11620377710470 Delta-E= -0.000000020675 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.11620377710470 IErMin= 5 ErrMin= 3.20D-06 ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-10 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.389D-03 0.187D-01-0.205D+00 0.119D+01 Coeff: -0.121D-02 0.389D-03 0.187D-01-0.205D+00 0.119D+01 Gap= 0.800 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=4.47D-06 DE=-2.07D-08 OVMax= 1.05D-05 Cycle 6 Pass 1 IDiag 1: E= -1.11620377738384 Delta-E= -0.000000000279 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.11620377738384 IErMin= 6 ErrMin= 2.58D-07 ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.91D-13 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-03-0.417D-04-0.201D-02 0.240D-01-0.181D+00 0.116D+01 Coeff: 0.128D-03-0.417D-04-0.201D-02 0.240D-01-0.181D+00 0.116D+01 Gap= 0.800 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=3.65D-07 DE=-2.79D-10 OVMax= 6.93D-07 Cycle 7 Pass 1 IDiag 1: E= -1.11620377738494 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.06D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1.11620377738494 IErMin= 7 ErrMin= 6.06D-09 ErrMax= 6.06D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.99D-16 BMatP= 6.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04 0.395D-05 0.185D-03-0.223D-02 0.172D-01-0.120D+00 Coeff-Com: 0.110D+01 Coeff: -0.118D-04 0.395D-05 0.185D-03-0.223D-02 0.172D-01-0.120D+00 Coeff: 0.110D+01 Gap= 0.800 Goal= None Shift= 0.000 RMSDP=5.58D-10 MaxDP=1.02D-08 DE=-1.09D-12 OVMax= 1.50D-08 SCF Done: E(RHF) = -1.11620377738 A.U. after 7 cycles NFock= 7 Conv=0.56D-09 -V/T= 1.8610 KE= 1.296437537398D+00 PE=-4.008016338696D+00 EE= 7.134130095965D-01 Leave Link 502 at Fri Dec 4 12:13:14 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.92266061D+02 Leave Link 801 at Fri Dec 4 12:13:15 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 6 was old state 8 New state 8 was old state 6 Excitation Energies [eV] at current iteration: Root 1 : 14.791141671549350 Root 2 : 16.579768419132380 Root 3 : 21.061719818349480 Root 4 : 21.061719818349630 Root 5 : 24.242383039544060 Root 6 : 29.262982652829510 Root 7 : 29.262982652829520 Root 8 : 29.266199687799760 Root 9 : 36.043019062646420 Root 10 : 37.587882037555620 Root 11 : 46.436588917178990 Root 12 : 52.512798904584120 Root 13 : 52.512798904587290 Root 14 : 57.873139472642420 Root 15 : 57.873139472642660 Root 16 : 63.691836429708740 Root 17 : 66.092994058134680 Root 18 : 66.092994058135730 Root 19 : 74.762529845964890 Root 20 : 74.762529845964920 Root 21 : 75.549726151960060 Root 22 : 75.549726151960630 Root 23 : 79.809545719029810 Root 24 : 82.772889654243330 Root 25 : 93.301223787737810 Root 26 : 100.084177420191900 Root 27 : 100.084177420199000 Root 28 : 100.272655486493100 Root 29 : 117.477616871628400 Root 30 : 117.477616871645900 Root 31 : 131.889494500993100 Root 32 : 146.073903932692800 Root 33 : 146.073903932701500 Root 34 : 147.929689734873900 Root 35 : 156.473245724157400 Root 36 : 156.473245724157500 Root 37 : 180.464343599095900 Root 38 : 180.464343599096100 Root 39 : 190.699833773508100 Root 40 : 190.699833773508900 Iteration 2 Dimension 67 NMult 40 NNew 27 CISAX will form 27 AO SS matrices at one time. NMat= 27 NSing= 27 JSym2X= 0. Root 1 has converged. Root 2 has converged. New state 3 was old state 4 Root 3 not converged, maximum delta is 0.322100991259715 New state 4 was old state 3 Root 4 not converged, maximum delta is 0.322100991259715 Root 5 has converged. New state 6 was old state 7 Root 6 not converged, maximum delta is 0.223902404563910 New state 7 was old state 6 Root 7 not converged, maximum delta is 0.223902404563910 Root 8 has converged. Root 9 not converged, maximum delta is 0.001626907759481 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 14.791087072432730 Change is -0.000054599116622 Root 2 : 16.579461558244180 Change is -0.000306860888200 Root 3 : 21.061543116111110 Change is -0.000176702238521 Root 4 : 21.061543116111290 Change is -0.000176702238191 Root 5 : 24.242037891260990 Change is -0.000345148283072 Root 6 : 29.262955328017010 Change is -0.000027324812506 Root 7 : 29.262955328017170 Change is -0.000027324812349 Root 8 : 29.266090997162130 Change is -0.000108690637633 Root 9 : 36.041729180947910 Change is -0.001289881698515 Root 10 : 37.587862414685740 Change is -0.000019622869884 Root 11 : 46.435242826251650 Change is -0.001346090927348 Root 12 : 52.511477387274220 Change is -0.001321517309902 Root 13 : 52.511477387277390 Change is -0.001321517309902 Root 14 : 57.872376997630750 Change is -0.000762475011674 Root 15 : 57.872376997631160 Change is -0.000762475011493 Root 16 : 63.690871863710200 Change is -0.000964565998538 Root 17 : 66.092674513769680 Change is -0.000319544364995 Root 18 : 66.092674513770050 Change is -0.000319544365672 Root 19 : 74.761985865985960 Change is -0.000543979978955 Root 20 : 74.761985865985990 Change is -0.000543979978907 Root 21 : 75.548769295683310 Change is -0.000956856276739 Root 22 : 75.548769295683830 Change is -0.000956856276811 Root 23 : 79.809238996264400 Change is -0.000306722765420 Root 24 : 82.767209318205730 Change is -0.005680336037600 Root 25 : 93.294907668300840 Change is -0.006316119436977 Root 26 : 100.083189170520000 Change is -0.000988249671915 Root 27 : 100.083189170527300 Change is -0.000988249671734 Root 28 : 100.270903967045400 Change is -0.001751519447647 Root 29 : 117.471727018759600 Change is -0.005889852868801 Root 30 : 117.471727018777200 Change is -0.005889852868705 Root 31 : 131.883125359632100 Change is -0.006369141361050 Root 32 : 146.071105347907100 Change is -0.002798584785721 Root 33 : 146.071105347915600 Change is -0.002798584785818 Root 34 : 147.926343728038800 Change is -0.003346006835151 Root 35 : 156.473245724157300 Change is -0.000000000000218 Root 36 : 156.473245724157400 Change is 0.000000000000000 Root 37 : 180.461144296466000 Change is -0.003199302630001 Root 38 : 180.461144296466100 Change is -0.003199302629977 Root 39 : 190.699833773508100 Change is 0.000000000000024 Root 40 : 190.699833773508700 Change is -0.000000000000121 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.0540 1.1109 0.4026 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.0189 -0.4710 0.0000 1.2600 0.6501 4 0.4710 1.0189 0.0000 1.2600 0.6501 5 0.0000 0.0000 0.7197 0.5180 0.3076 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.0557 0.0031 0.0029 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4989 0.2489 0.3052 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.6660 0.3079 0.0000 0.5383 0.4637 4 -0.3079 -0.6660 0.0000 0.5383 0.4637 5 0.0000 0.0000 -0.5370 0.2884 0.2158 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0636 0.0040 0.0020 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 -0.1745 -0.3776 0.0000 4 0.3776 -0.1745 0.0000 5 0.0000 0.0000 0.0000 6 -0.0676 -0.0766 0.0000 7 0.0766 -0.0676 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.5656 0.0000 0.0000 0.0000 2 -0.6477 -0.6477 -0.5866 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 -0.3776 0.1745 4 0.0000 0.0000 0.0000 0.0000 -0.1745 -0.3776 5 0.0000 0.0000 -0.6089 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 -0.8412 0.7416 7 0.0000 0.0000 0.0000 0.0000 -0.7416 -0.8412 8 0.3878 0.3878 -1.4659 0.0000 0.0000 0.0000 9 0.6664 0.6664 -0.0425 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0721 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 125.7577 -125.7592 0.0000 -0.0005 4 -125.7592 125.7577 0.0000 -0.0005 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.5258 0.5258 0.3505 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.6786 -0.1450 0.0000 0.8236 0.5491 4 -0.1450 -0.6786 0.0000 0.8236 0.5491 5 0.0000 0.0000 -0.3865 0.3865 0.2577 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.0035 0.0035 0.0024 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 14.7911 eV 83.82 nm f=0.4026 =0.000 1 -> 2 0.70174 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 16.5795 eV 74.78 nm f=0.0000 =0.000 1 -> 3 0.70664 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 21.0615 eV 58.87 nm f=0.6501 =0.000 1 -> 4 0.69068 1 -> 5 0.15061 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 21.0615 eV 58.87 nm f=0.6501 =0.000 1 -> 4 -0.15061 1 -> 5 0.69068 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 24.2420 eV 51.14 nm f=0.3076 =0.000 1 -> 6 0.70114 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 29.2630 eV 42.37 nm f=0.0000 =0.000 1 -> 8 -0.23412 1 -> 9 0.66661 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 29.2630 eV 42.37 nm f=0.0000 =0.000 1 -> 8 0.66661 1 -> 9 0.23412 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 29.2661 eV 42.36 nm f=0.0000 =0.000 1 -> 7 0.70159 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 36.0417 eV 34.40 nm f=0.0000 =0.000 1 -> 10 0.70169 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 37.5879 eV 32.99 nm f=0.0029 =0.000 1 -> 11 0.70667 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.265124809482 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:13:17 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.92266061D+02 Leave Link 801 at Fri Dec 4 12:13:17 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275767 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.8874219669D-02 E2= -0.3288746989D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1004427309D+01 E2 = -0.3288746989D-01 EUMP2 = -0.11490912472703D+01 Leave Link 804 at Fri Dec 4 12:13:18 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.29185063D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 2.1278981D-02 conv= 1.00D-06. RLE energy= -0.0379300273 E3= -0.46655903D-02 EUMP3= -0.11537568376D+01 E4(DQ)= -0.11508567D-02 UMP4(DQ)= -0.11549076943D+01 E4(SDQ)= -0.11948342D-02 UMP4(SDQ)= -0.11549516718D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.37259651E-01 E(Corr)= -1.1534634287 NORM(A)= 0.10065921D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.6052154D-03 conv= 1.00D-06. RLE energy= -0.0391418210 DE(Corr)= -0.38793689E-01 E(CORR)= -1.1549974662 Delta=-1.53D-03 NORM(A)= 0.10071994D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.7453920D-04 conv= 1.00D-06. RLE energy= -0.0391566187 DE(Corr)= -0.39137644E-01 E(CORR)= -1.1553414216 Delta=-3.44D-04 NORM(A)= 0.10072349D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1553207D-04 conv= 1.00D-06. RLE energy= -0.0391603278 DE(Corr)= -0.39158621E-01 E(CORR)= -1.1553623986 Delta=-2.10D-05 NORM(A)= 0.10072394D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2339415D-05 conv= 1.00D-06. RLE energy= -0.0391598587 DE(Corr)= -0.39159958E-01 E(CORR)= -1.1553637350 Delta=-1.34D-06 NORM(A)= 0.10072393D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8946624D-06 conv= 1.00D-06. RLE energy= -0.0391598869 DE(Corr)= -0.39159869E-01 E(CORR)= -1.1553636464 Delta= 8.86D-08 NORM(A)= 0.10072392D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.6608815D-07 conv= 1.00D-06. RLE energy= -0.0391598728 DE(Corr)= -0.39159873E-01 E(CORR)= -1.1553636503 Delta=-3.93D-09 NORM(A)= 0.10072392D+01 CI/CC converged in 7 iterations to DelEn=-3.93D-09 Conv= 1.00D-08 ErrA1= 3.66D-07 Conv= 1.00D-06 Largest amplitude= 4.22D-02 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 15.836470944824 Root 2 = 17.616684589939 Root 3 = 22.101817865406 Root 4 = 22.101817865406 Root 5 = 25.297383228984 Root 6 = 30.306991708211 Root 7 = 30.306991708211 Root 8 = 30.314082725754 Root 9 = 37.088109983386 Root 10 = 38.632242509373 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.78D-01 Max= 1.17D-01 Root I= 2 Norm= 3.88D-01 Max= 1.96D-01 Root I= 3 Norm= 4.39D-01 Max= 1.49D-01 Root I= 4 Norm= 4.39D-01 Max= 1.48D-01 Root I= 5 Norm= 4.89D-01 Max= 1.14D-01 Root I= 6 Norm= 3.97D-01 Max= 1.18D-01 Root I= 7 Norm= 3.97D-01 Max= 1.22D-01 Root I= 8 Norm= 4.03D-01 Max= 1.49D-01 Root I= 9 Norm= 5.01D-01 Max= 1.66D-01 Root I= 10 Norm= 3.32D-01 Max= 1.11D-01 Root I= 11 Norm= 9.24D-01 Max= 8.11D-01 Root I= 12 Norm= 9.24D-01 Max= 8.08D-01 Root I= 13 Norm= 1.23D+00 Max= 1.12D+00 Root I= 14 Norm= 1.23D+00 Max= 1.15D+00 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 14.663022416256 Root 2 = 16.431261484973 Root 3 = 20.803617750756 Root 4 = 20.803617750756 Root 5 = 24.160008999494 Root 6 = 28.841739533226 Root 7 = 28.894345639840 Root 8 = 28.894345639840 Root 9 = 35.697696395500 Root 10 = 37.510839856207 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.01D-01 Max= 2.27D-02 Root I= 2 Norm= 1.01D-01 Max= 2.91D-02 Root I= 3 Norm= 1.15D-01 Max= 2.40D-02 Root I= 4 Norm= 1.15D-01 Max= 2.35D-02 Root I= 5 Norm= 1.19D-01 Max= 1.61D-02 Root I= 6 Norm= 1.53D-01 Max= 3.25D-02 Root I= 7 Norm= 1.28D-01 Max= 2.55D-02 Root I= 8 Norm= 1.28D-01 Max= 2.74D-02 Root I= 9 Norm= 1.37D-01 Max= 2.55D-02 Root I= 10 Norm= 9.80D-02 Max= 2.05D-02 Root I= 11 Norm= 8.63D-01 Max= 6.50D-01 Root I= 12 Norm= 8.63D-01 Max= 8.29D-01 Root I= 13 Norm= 1.10D+00 Max= 9.24D-01 Root I= 14 Norm= 1.10D+00 Max= 1.02D+00 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 14.611501911698 Root 2 = 16.381826292197 Root 3 = 20.752541984120 Root 4 = 20.752541984120 Root 5 = 24.113090608883 Root 6 = 28.657771306742 Root 7 = 28.778763014894 Root 8 = 28.778763014894 Root 9 = 35.574214955827 Root 10 = 37.452095226727 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.84D-02 Max= 3.56D-03 Root I= 2 Norm= 1.65D-02 Max= 6.06D-03 Root I= 3 Norm= 1.72D-02 Max= 3.10D-03 Root I= 4 Norm= 1.72D-02 Max= 3.91D-03 Root I= 5 Norm= 1.89D-02 Max= 3.63D-03 Root I= 6 Norm= 7.00D-02 Max= 1.18D-02 Root I= 7 Norm= 3.43D-02 Max= 8.04D-03 Root I= 8 Norm= 3.43D-02 Max= 8.57D-03 Root I= 9 Norm= 5.09D-02 Max= 2.08D-02 Root I= 10 Norm= 2.75D-02 Max= 5.39D-03 Root I= 11 Norm= 8.88D-01 Max= 8.50D-01 Root I= 12 Norm= 8.88D-01 Max= 6.97D-01 Root I= 13 Norm= 1.19D+00 Max= 1.01D+00 Root I= 14 Norm= 1.19D+00 Max= 9.81D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 14.609638599969 Root 2 = 16.380448048242 Root 3 = 20.751790855670 Root 4 = 20.751790855670 Root 5 = 24.111544183566 Root 6 = 28.611858041305 Root 7 = 28.774430820215 Root 8 = 28.774430820215 Root 9 = 35.541827126908 Root 10 = 36.622902426437 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.53D-03 Max= 4.31D-04 Root I= 2 Norm= 2.90D-03 Max= 6.96D-04 Root I= 3 Norm= 2.38D-03 Max= 3.65D-04 Root I= 4 Norm= 2.38D-03 Max= 4.03D-04 Root I= 5 Norm= 4.11D-03 Max= 5.55D-04 Root I= 6 Norm= 3.30D-02 Max= 6.06D-03 Root I= 7 Norm= 6.88D-03 Max= 1.29D-03 Root I= 8 Norm= 6.88D-03 Max= 1.54D-03 Root I= 9 Norm= 6.06D-02 Max= 9.63D-03 Root I= 10 Norm= 4.17D-01 Max= 7.53D-02 Root I= 11 Norm= 8.53D-01 Max= 8.15D-01 Root I= 12 Norm= 8.53D-01 Max= 5.87D-01 Root I= 13 Norm= 1.13D+00 Max= 8.27D-01 Root I= 14 Norm= 1.13D+00 Max= 1.04D+00 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 14.609580207861 Root 2 = 16.380379232211 Root 3 = 20.751759662008 Root 4 = 20.751759662008 Root 5 = 24.111473120101 Root 6 = 28.607864959838 Root 7 = 28.774062431261 Root 8 = 28.774062431261 Root 9 = 34.832863113056 Root 10 = 35.563808951350 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.87D-04 Max= 5.35D-05 Root I= 2 Norm= 3.57D-04 Max= 6.44D-05 Root I= 3 Norm= 2.74D-04 Max= 3.64D-05 Root I= 4 Norm= 2.74D-04 Max= 3.58D-05 Root I= 5 Norm= 4.95D-04 Max= 6.42D-05 Root I= 6 Norm= 5.57D-03 Max= 9.60D-04 Root I= 7 Norm= 9.08D-04 Max= 2.08D-04 Root I= 8 Norm= 9.08D-04 Max= 1.95D-04 Root I= 9 Norm= 9.15D-02 Max= 2.60D-02 Root I= 10 Norm= 1.95D-02 Max= 4.82D-03 Root I= 11 Norm= 7.91D-01 Max= 7.60D-01 Root I= 12 Norm= 7.91D-01 Max= 7.35D-01 Root I= 13 Norm= 1.07D+00 Max= 7.17D-01 Root I= 14 Norm= 1.07D+00 Max= 8.27D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 14.609576613702 Root 2 = 16.380379401235 Root 3 = 20.751758758875 Root 4 = 20.751758758875 Root 5 = 24.111478126084 Root 6 = 28.607845985139 Root 7 = 28.774060008098 Root 8 = 28.774060008098 Root 9 = 34.725505303441 Root 10 = 35.561129360541 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.41D-05 Max= 8.12D-06 Root I= 2 Norm= 3.51D-05 Max= 1.09D-05 Root I= 3 Norm= 3.10D-05 Max= 5.22D-06 Root I= 4 Norm= 3.10D-05 Max= 5.58D-06 Root I= 5 Norm= 6.22D-05 Max= 1.05D-05 Root I= 6 Norm= 8.61D-04 Max= 2.64D-04 Root I= 7 Norm= 1.38D-04 Max= 3.37D-05 Root I= 8 Norm= 1.38D-04 Max= 3.37D-05 Root I= 9 Norm= 2.95D-02 Max= 8.99D-03 Root I= 10 Norm= 5.95D-03 Max= 1.65D-03 Root I= 11 Norm= 9.00D-01 Max= 8.36D-01 Root I= 12 Norm= 9.00D-01 Max= 7.44D-01 Root I= 13 Norm= 1.07D+00 Max= 9.67D-01 Root I= 14 Norm= 1.07D+00 Max= 9.66D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 14.609576542367 Root 2 = 16.380379190726 Root 3 = 20.751758695728 Root 4 = 20.751758695728 Root 5 = 24.111478089880 Root 6 = 28.607833610508 Root 7 = 28.774059768575 Root 8 = 28.774059768575 Root 9 = 34.716710820871 Root 10 = 35.560973450154 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 Root I= 2 Norm= 3.68D-06 Max= 5.65D-07 Root I= 3 Norm= 3.37D-06 Max= 5.18D-07 Root I= 4 Norm= 3.36D-06 Max= 4.99D-07 Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 Root I= 6 Norm= 1.09D-04 Max= 2.24D-05 Root I= 7 Norm= 2.20D-05 Max= 4.36D-06 Root I= 8 Norm= 2.20D-05 Max= 4.50D-06 Root I= 9 Norm= 4.10D-03 Max= 8.39D-04 Root I= 10 Norm= 8.41D-04 Max= 1.57D-04 Root I= 11 Norm= 1.13D+00 Max= 1.03D+00 Root I= 12 Norm= 1.13D+00 Max= 7.96D-01 New vectors created: 9 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 103, NOld= 94, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 14.609576542367 Root 2 = 16.380379197333 Root 3 = 20.751758712249 Root 4 = 20.751758712277 Root 5 = 24.111478089880 Root 6 = 28.607836343521 Root 7 = 28.774059569222 Root 8 = 28.774059569222 Root 9 = 34.716687028608 Root 10 = 35.560976005476 Norms of the Right Residuals Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 Root I= 2 Norm= 2.05D-06 Max= 4.45D-07 Root I= 3 Norm= 4.61D-07 Max= 5.19D-08 Root I= 4 Norm= 4.28D-07 Max= 5.07D-08 Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 Root I= 6 Norm= 1.46D-05 Max= 2.48D-06 Root I= 7 Norm= 2.55D-06 Max= 4.55D-07 Root I= 8 Norm= 2.55D-06 Max= 4.66D-07 Root I= 9 Norm= 4.61D-04 Max= 1.14D-04 Root I= 10 Norm= 9.26D-05 Max= 2.26D-05 New vectors created: 7 Right Eigenvector. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 110, NOld= 103, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 14.609576542367 Root 2 = 16.380379197516 Root 3 = 20.751758709393 Root 4 = 20.751758709823 Root 5 = 24.111478089880 Root 6 = 28.607836608684 Root 7 = 28.774059563874 Root 8 = 28.774059563874 Root 9 = 34.716721612712 Root 10 = 35.560975690011 Norms of the Right Residuals Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 Root I= 2 Norm= 2.03D-06 Max= 4.30D-07 Root I= 3 Norm= 1.73D-07 Max= 2.30D-08 Root I= 4 Norm= 2.67D-07 Max= 3.54D-08 Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 Root I= 6 Norm= 1.79D-06 Max= 2.37D-07 Root I= 7 Norm= 3.81D-07 Max= 6.03D-08 Root I= 8 Norm= 3.83D-07 Max= 6.04D-08 Root I= 9 Norm= 6.81D-05 Max= 1.17D-05 Root I= 10 Norm= 1.41D-05 Max= 2.35D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 110, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 14.609576542367 Root 2 = 16.380379198178 Root 3 = 20.751758709288 Root 4 = 20.751758709560 Root 5 = 24.111478089879 Root 6 = 28.607836638554 Root 7 = 28.774059566042 Root 8 = 28.774059566129 Root 9 = 34.716725188598 Root 10 = 35.560975663692 Norms of the Right Residuals Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 Root I= 2 Norm= 2.02D-06 Max= 4.05D-07 Root I= 3 Norm= 1.71D-07 Max= 2.64D-08 Root I= 4 Norm= 2.06D-07 Max= 3.08D-08 Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 Root I= 6 Norm= 8.39D-07 Max= 1.92D-07 Root I= 7 Norm= 2.18D-07 Max= 3.42D-08 Root I= 8 Norm= 2.26D-07 Max= 3.53D-08 Root I= 9 Norm= 7.50D-06 Max= 1.14D-06 Root I= 10 Norm= 1.70D-06 Max= 2.70D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 116, NNew= 3 Right eigenvalues (eV) at iteration 11 Root 1 = 14.609576542367 Root 2 = 16.380379198295 Root 3 = 20.751758709288 Root 4 = 20.751758709560 Root 5 = 24.111478089880 Root 6 = 28.607836638318 Root 7 = 28.774059566339 Root 8 = 28.774059566486 Root 9 = 34.716725336348 Root 10 = 35.560975663716 Norms of the Right Residuals Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 Root I= 2 Norm= 2.02D-06 Max= 4.03D-07 Root I= 3 Norm= 1.71D-07 Max= 2.64D-08 Root I= 4 Norm= 2.06D-07 Max= 3.08D-08 Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 Root I= 6 Norm= 8.34D-07 Max= 1.89D-07 Root I= 7 Norm= 2.06D-07 Max= 2.99D-08 Root I= 8 Norm= 1.84D-07 Max= 3.04D-08 Root I= 9 Norm= 9.79D-07 Max= 1.58D-07 Root I= 10 Norm= 5.07D-07 Max= 7.67D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 119, NNew= 1 Right eigenvalues (eV) at iteration 12 Root 1 = 14.609576542367 Root 2 = 16.380379198294 Root 3 = 20.751758709288 Root 4 = 20.751758709560 Root 5 = 24.111478089880 Root 6 = 28.607836638319 Root 7 = 28.774059566500 Root 8 = 28.774059566556 Root 9 = 34.716725336348 Root 10 = 35.560975663716 Norms of the Right Residuals Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 Root I= 2 Norm= 2.02D-06 Max= 4.03D-07 Root I= 3 Norm= 1.71D-07 Max= 2.64D-08 Root I= 4 Norm= 2.06D-07 Max= 3.08D-08 Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 Root I= 6 Norm= 8.34D-07 Max= 1.89D-07 Root I= 7 Norm= 2.29D-07 Max= 3.96D-08 Root I= 8 Norm= 2.43D-07 Max= 3.74D-08 Root I= 9 Norm= 9.79D-07 Max= 1.58D-07 Root I= 10 Norm= 5.07D-07 Max= 7.67D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 120, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 14.609576542367 Root 2 = 16.380379198294 Root 3 = 20.751758709288 Root 4 = 20.751758709560 Root 5 = 24.111478089880 Root 6 = 28.607836638318 Root 7 = 28.774059566518 Root 8 = 28.774059566576 Root 9 = 34.716725336348 Root 10 = 35.560975663716 Norms of the Right Residuals Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 Root I= 2 Norm= 2.02D-06 Max= 4.03D-07 Root I= 3 Norm= 1.71D-07 Max= 2.64D-08 Root I= 4 Norm= 2.06D-07 Max= 3.08D-08 Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 Root I= 6 Norm= 8.34D-07 Max= 1.89D-07 Root I= 7 Norm= 2.13D-07 Max= 3.70D-08 Root I= 8 Norm= 2.03D-07 Max= 3.30D-08 Root I= 9 Norm= 9.79D-07 Max= 1.58D-07 Root I= 10 Norm= 5.07D-07 Max= 7.67D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 122, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 14.609576542367 Root 2 = 16.380379198294 Root 3 = 20.751758709288 Root 4 = 20.751758709560 Root 5 = 24.111478089880 Root 6 = 28.607836638318 Root 7 = 28.774059566592 Root 8 = 28.774059566592 Root 9 = 34.716725336348 Root 10 = 35.560975663716 Norms of the Right Residuals Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 Root I= 2 Norm= 2.02D-06 Max= 4.03D-07 Root I= 3 Norm= 1.71D-07 Max= 2.64D-08 Root I= 4 Norm= 2.05D-07 Max= 3.08D-08 Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 Root I= 6 Norm= 8.34D-07 Max= 1.89D-07 Root I= 7 Norm= 1.92D-07 Max= 3.17D-08 Root I= 8 Norm= 1.43D-07 Max= 2.33D-08 Root I= 9 Norm= 9.79D-07 Max= 1.58D-07 Root I= 10 Norm= 5.07D-07 Max= 7.67D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 124, NOld= 123, NNew= 1 Right eigenvalues (eV) at iteration 15 Root 1 = 14.609576542367 Root 2 = 16.380379198294 Root 3 = 20.751758709288 Root 4 = 20.751758709560 Root 5 = 24.111478089879 Root 6 = 28.607836638318 Root 7 = 28.774059566582 Root 8 = 28.774059566582 Root 9 = 34.716725336348 Root 10 = 35.560975663716 Norms of the Right Residuals Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 Root I= 2 Norm= 2.02D-06 Max= 4.03D-07 Root I= 3 Norm= 1.71D-07 Max= 2.64D-08 Root I= 4 Norm= 2.05D-07 Max= 3.08D-08 Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 Root I= 6 Norm= 8.34D-07 Max= 1.89D-07 Root I= 7 Norm= 1.78D-07 Max= 3.25D-08 Root I= 8 Norm= 1.43D-07 Max= 2.12D-08 Root I= 9 Norm= 9.79D-07 Max= 1.58D-07 Root I= 10 Norm= 5.07D-07 Max= 7.67D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.536892082272 14.609576542367 84.865011099024 2 0.601967885289 16.380379198294 75.690669941823 3 0.762613133374 20.751758709288 59.746351756928 4 0.762613133384 20.751758709560 59.746351756144 5 0.886080554135 24.111478089879 51.421230618807 6 1.051318697535 28.607836638318 43.339239212493 7 1.057427278014 28.774059566582 43.088875678146 8 1.057427278014 28.774059566582 43.088875678146 9 1.275816236114 34.716725336348 35.713099764104 10 1.306841866112 35.560975663716 34.865237870429 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 14.6096 eV 84.87 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.686969 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.686969 ---------------------------------------------- Excited State 2: Singlet-A 16.3804 eV 75.69 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.691657 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.691657 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 0.168064 ---------------------------------------------- Excited State 3: Singlet-A 20.7518 eV 59.75 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.370792 1 1 5 1 -0.586670 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.370792 1 1 5 1 -0.586670 ---------------------------------------------- Excited State 4: Singlet-A 20.7518 eV 59.75 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.614183 1 1 5 1 0.323183 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.614183 1 1 5 1 0.323183 ---------------------------------------------- Excited State 5: Singlet-A 24.1115 eV 51.42 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.689673 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.689673 ---------------------------------------------- Excited State 6: Singlet-A 28.6078 eV 43.34 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.661158 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.661158 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.169684 1 1 1 1 2 1 6 1 0.134886 1 1 1 1 6 1 2 1 0.134886 ---------------------------------------------- Excited State 7: Singlet-A 28.7741 eV 43.09 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.482776 1 1 9 1 0.483041 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.482776 1 1 9 1 0.483041 ---------------------------------------------- Excited State 8: Singlet-A 28.7741 eV 43.09 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.649669 1 1 9 1 -0.210549 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.649669 1 1 9 1 -0.210549 ---------------------------------------------- Excited State 9: Singlet-A 34.7167 eV 35.71 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.185606 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.185606 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.727599 1 1 1 1 2 1 6 1 0.396429 1 1 1 1 2 1 12 1 0.112965 1 1 1 1 3 1 3 1 -0.103363 1 1 1 1 6 1 2 1 0.396429 1 1 1 1 6 1 6 1 0.115890 1 1 1 1 12 1 2 1 0.112965 ---------------------------------------------- Excited State 10: Singlet-A 35.5610 eV 34.87 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 10 1 -0.665482 Beta Singles Amplitudes I SymI A SymA Value 1 1 10 1 -0.665482 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 -0.178932 1 1 1 1 4 1 4 1 0.138621 1 1 1 1 5 1 5 1 0.138621 Total Energy, E(EOM-CCSD) = 0.151478215767 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:15:02 2020, MaxMem= 33554432 cpu: 9.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 3 1.228322 Leave Link 108 at Fri Dec 4 12:15:02 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.650000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.650000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 2373.7519540 2373.7519540 Leave Link 202 at Fri Dec 4 12:15:02 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.8141187824 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:15:02 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.59D-05 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:15:03 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:15:03 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:15:03 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.18425734413876 Leave Link 401 at Fri Dec 4 12:15:03 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071947. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.12686989688563 DIIS: error= 9.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.12686989688563 IErMin= 1 ErrMin= 9.20D-03 ErrMax= 9.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-04 BMatP= 9.13D-04 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 3.687 Goal= None Shift= 0.000 GapD= 3.687 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.26D-04 MaxDP=2.12D-03 OVMax= 1.28D-02 Cycle 2 Pass 1 IDiag 1: E= -1.12747032874029 Delta-E= -0.000600431855 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.12747032874029 IErMin= 2 ErrMin= 1.16D-03 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-06 BMatP= 9.13D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: -0.815D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.806D-01 0.108D+01 Gap= 0.777 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=4.63D-04 DE=-6.00D-04 OVMax= 2.19D-03 Cycle 3 Pass 1 IDiag 1: E= -1.12748173039227 Delta-E= -0.000011401652 Rises=F Damp=F DIIS: error= 9.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.12748173039227 IErMin= 3 ErrMin= 9.59D-05 ErrMax= 9.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-08 BMatP= 7.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-01-0.194D+00 0.118D+01 Coeff: 0.136D-01-0.194D+00 0.118D+01 Gap= 0.778 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=6.85D-05 DE=-1.14D-05 OVMax= 3.26D-04 Cycle 4 Pass 1 IDiag 1: E= -1.12748191775062 Delta-E= -0.000000187358 Rises=F Damp=F DIIS: error= 7.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.12748191775062 IErMin= 4 ErrMin= 7.93D-06 ErrMax= 7.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-10 BMatP= 8.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.272D-01-0.216D+00 0.119D+01 Coeff: -0.171D-02 0.272D-01-0.216D+00 0.119D+01 Gap= 0.778 Goal= None Shift= 0.000 RMSDP=8.77D-07 MaxDP=2.14D-05 DE=-1.87D-07 OVMax= 3.53D-05 Cycle 5 Pass 1 IDiag 1: E= -1.12748191974411 Delta-E= -0.000000001993 Rises=F Damp=F DIIS: error= 5.14D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.12748191974411 IErMin= 5 ErrMin= 5.14D-07 ErrMax= 5.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 8.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03-0.247D-02 0.219D-01-0.164D+00 0.114D+01 Coeff: 0.148D-03-0.247D-02 0.219D-01-0.164D+00 0.114D+01 Gap= 0.778 Goal= None Shift= 0.000 RMSDP=9.18D-08 MaxDP=2.51D-06 DE=-1.99D-09 OVMax= 2.17D-06 Cycle 6 Pass 1 IDiag 1: E= -1.12748191975156 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.12748191975156 IErMin= 6 ErrMin= 2.55D-08 ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-15 BMatP= 3.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04 0.210D-03-0.189D-02 0.146D-01-0.127D+00 0.111D+01 Coeff: -0.125D-04 0.210D-03-0.189D-02 0.146D-01-0.127D+00 0.111D+01 Gap= 0.778 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=1.19D-07 DE=-7.44D-12 OVMax= 7.49D-08 SCF Done: E(RHF) = -1.12748191975 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 1.9170 KE= 1.229530214200D+00 PE=-3.863926805730D+00 EE= 6.927958893324D-01 Leave Link 502 at Fri Dec 4 12:15:03 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.10028133D+03 Leave Link 801 at Fri Dec 4 12:15:03 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 14.255261488528580 Root 2 : 16.220475175446120 Root 3 : 20.604799954601750 Root 4 : 20.604799954601890 Root 5 : 23.490673121334930 Root 6 : 28.627371150859450 Root 7 : 28.679703114166930 Root 8 : 28.679703114167080 Root 9 : 35.874042518403340 Root 10 : 37.182839143297240 Root 11 : 45.132732548242730 Root 12 : 52.057013222905400 Root 13 : 52.057013222905880 Root 14 : 57.236595895403180 Root 15 : 57.236595895403270 Root 16 : 62.681605642926030 Root 17 : 65.519054093696230 Root 18 : 65.519054093696820 Root 19 : 74.277276516928570 Root 20 : 74.277276516928670 Root 21 : 74.524184495973160 Root 22 : 74.524184495973190 Root 23 : 78.537889745741280 Root 24 : 82.869801791848660 Root 25 : 93.255279434317540 Root 26 : 96.842747499565800 Root 27 : 96.842747499573220 Root 28 : 98.692872106279480 Root 29 : 117.548592080032500 Root 30 : 117.548592080037900 Root 31 : 128.935354499539200 Root 32 : 141.683027242690000 Root 33 : 141.683027242701100 Root 34 : 144.889410800510600 Root 35 : 155.874109082447600 Root 36 : 155.874109082447800 Root 37 : 176.450082114600500 Root 38 : 176.450082114601300 Root 39 : 188.327297622416500 Root 40 : 188.327297622416600 Iteration 2 Dimension 67 NMult 40 NNew 27 CISAX will form 27 AO SS matrices at one time. NMat= 27 NSing= 27 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.185682363443235 Root 4 not converged, maximum delta is 0.185682363443236 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.484010758274028 Root 8 not converged, maximum delta is 0.484010758274028 Root 9 not converged, maximum delta is 0.001528544728439 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 14.255222566875110 Change is -0.000038921653477 Root 2 : 16.220220675651050 Change is -0.000254499795077 Root 3 : 20.604648137775150 Change is -0.000151816826598 Root 4 : 20.604648137775230 Change is -0.000151816826671 Root 5 : 23.490439049231390 Change is -0.000234072103538 Root 6 : 28.627283918689600 Change is -0.000087232169845 Root 7 : 28.679678524344750 Change is -0.000024589822183 Root 8 : 28.679678524344830 Change is -0.000024589822256 Root 9 : 35.872986869416450 Change is -0.001055648986891 Root 10 : 37.182835618447430 Change is -0.000003524849806 Root 11 : 45.131876603795900 Change is -0.000855944446830 Root 12 : 52.055828425366450 Change is -0.001184797539426 Root 13 : 52.055828425366460 Change is -0.001184797538937 Root 14 : 57.235901213329940 Change is -0.000694682073242 Root 15 : 57.235901213330000 Change is -0.000694682073267 Root 16 : 62.680753624766260 Change is -0.000852018159770 Root 17 : 65.518750444048960 Change is -0.000303649647263 Root 18 : 65.518750444049400 Change is -0.000303649647432 Root 19 : 74.276762810103450 Change is -0.000513706825211 Root 20 : 74.276762810103590 Change is -0.000513706824981 Root 21 : 74.523181937204500 Change is -0.001002558768668 Root 22 : 74.523181937204510 Change is -0.001002558768668 Root 23 : 78.537463960810100 Change is -0.000425784931185 Root 24 : 82.865047388770580 Change is -0.004754403078086 Root 25 : 93.251264242174730 Change is -0.004015192142813 Root 26 : 96.841935533190370 Change is -0.000811966375435 Root 27 : 96.841935533197700 Change is -0.000811966375532 Root 28 : 98.691163087274110 Change is -0.001709019005381 Root 29 : 117.543474448115100 Change is -0.005117631917396 Root 30 : 117.543474448120500 Change is -0.005117631917372 Root 31 : 128.929551881822700 Change is -0.005802617716520 Root 32 : 141.680369332944500 Change is -0.002657909745497 Root 33 : 141.680369332955500 Change is -0.002657909745666 Root 34 : 144.886259604055700 Change is -0.003151196454986 Root 35 : 155.874109082447700 Change is 0.000000000000024 Root 36 : 155.874109082447800 Change is 0.000000000000048 Root 37 : 176.447807236107100 Change is -0.002274878493340 Root 38 : 176.447807236107300 Change is -0.002274878493993 Root 39 : 188.327297622416500 Change is -0.000000000000048 Root 40 : 188.327297622416600 Change is 0.000000000000024 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.1134 1.2396 0.4329 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.1471 0.0646 0.0000 1.3200 0.6664 4 0.0646 -1.1471 0.0000 1.3200 0.6664 5 0.0000 0.0000 -0.7216 0.5207 0.2996 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.0184 0.0003 0.0003 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.5025 0.2525 0.3213 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.7282 -0.0410 0.0000 0.5320 0.4684 4 -0.0410 0.7282 0.0000 0.5320 0.4684 5 0.0000 0.0000 0.5134 0.2636 0.2035 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0242 0.0006 0.0003 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0252 -0.4472 0.0000 4 -0.4472 -0.0252 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.1018 -0.0630 0.0000 8 0.0630 0.1018 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.6172 0.0000 0.0000 0.0000 2 -0.6630 -0.6630 -0.5972 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 -0.4472 -0.0252 4 0.0000 0.0000 0.0000 0.0000 -0.0252 0.4472 5 0.0000 0.0000 0.6306 0.0000 0.0000 0.0000 6 0.3956 0.3956 -1.4988 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.6006 -0.9699 8 0.0000 0.0000 0.0000 0.0000 0.9699 -0.6006 9 0.6578 0.6578 -0.0402 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0297 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -20.4178 20.4178 0.0000 0.0000 4 20.4178 -20.4178 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.5594 0.5594 0.3730 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.8353 -0.0026 0.0000 0.8380 0.5587 4 -0.0026 -0.8353 0.0000 0.8380 0.5587 5 0.0000 0.0000 -0.3704 0.3704 0.2470 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.0004 0.0004 0.0003 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 14.2552 eV 86.97 nm f=0.4329 =0.000 1 -> 2 0.70237 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 16.2202 eV 76.44 nm f=0.0000 =0.000 1 -> 3 0.70669 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 20.6046 eV 60.17 nm f=0.6664 =0.000 1 -> 4 0.48119 1 -> 5 0.51789 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 20.6046 eV 60.17 nm f=0.6664 =0.000 1 -> 4 -0.51789 1 -> 5 0.48119 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 23.4904 eV 52.78 nm f=0.2996 =0.000 1 -> 6 0.70183 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 28.6273 eV 43.31 nm f=0.0000 =0.000 1 -> 7 0.70232 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 28.6797 eV 43.23 nm f=0.0000 =0.000 1 -> 8 0.60557 1 -> 9 0.36401 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 28.6797 eV 43.23 nm f=0.0000 =0.000 1 -> 8 -0.36401 1 -> 9 0.60557 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 35.8730 eV 34.56 nm f=0.0000 =0.000 1 -> 10 0.70241 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 37.1828 eV 33.34 nm f=0.0003 =0.000 1 -> 11 0.70664 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.238962205585 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:15:05 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.10028133D+03 Leave Link 801 at Fri Dec 4 12:15:05 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275767 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.9367511840D-02 E2= -0.3294710806D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1004672838D+01 E2 = -0.3294710806D-01 EUMP2 = -0.11604290278125D+01 Leave Link 804 at Fri Dec 4 12:15:05 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.30863242D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 2.2651062D-02 conv= 1.00D-06. RLE energy= -0.0381436475 E3= -0.47990458D-02 EUMP3= -0.11652280736D+01 E4(DQ)= -0.12306708D-02 UMP4(DQ)= -0.11664587445D+01 E4(SDQ)= -0.12845914D-02 UMP4(SDQ)= -0.11665126650D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.37435692E-01 E(Corr)= -1.1649176115 NORM(A)= 0.10070555D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.2191850D-03 conv= 1.00D-06. RLE energy= -0.0394800845 DE(Corr)= -0.39082318E-01 E(CORR)= -1.1665642376 Delta=-1.65D-03 NORM(A)= 0.10077747D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.2419594D-04 conv= 1.00D-06. RLE energy= -0.0394995779 DE(Corr)= -0.39474972E-01 E(CORR)= -1.1669568918 Delta=-3.93D-04 NORM(A)= 0.10078222D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4043787D-04 conv= 1.00D-06. RLE energy= -0.0395045051 DE(Corr)= -0.39502181E-01 E(CORR)= -1.1669841003 Delta=-2.72D-05 NORM(A)= 0.10078282D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5122414D-05 conv= 1.00D-06. RLE energy= -0.0395038943 DE(Corr)= -0.39504028E-01 E(CORR)= -1.1669859480 Delta=-1.85D-06 NORM(A)= 0.10078280D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.3977340D-06 conv= 1.00D-06. RLE energy= -0.0395039324 DE(Corr)= -0.39503909E-01 E(CORR)= -1.1669858283 Delta= 1.20D-07 NORM(A)= 0.10078279D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.7752861D-07 conv= 1.00D-06. RLE energy= -0.0395039140 DE(Corr)= -0.39503914E-01 E(CORR)= -1.1669858339 Delta=-5.58D-09 NORM(A)= 0.10078279D+01 CI/CC converged in 7 iterations to DelEn=-5.58D-09 Conv= 1.00D-08 ErrA1= 4.78D-07 Conv= 1.00D-06 Largest amplitude= 4.60D-02 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 15.308601196918 Root 2 = 17.263077467787 Root 3 = 21.651720127359 Root 4 = 21.651720127359 Root 5 = 24.556349920599 Root 6 = 29.683486654865 Root 7 = 29.731205959557 Root 8 = 29.731205959557 Root 9 = 36.927416832437 Root 10 = 38.234354478353 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.76D-01 Max= 1.14D-01 Root I= 2 Norm= 3.81D-01 Max= 1.91D-01 Root I= 3 Norm= 4.31D-01 Max= 1.38D-01 Root I= 4 Norm= 4.31D-01 Max= 1.41D-01 Root I= 5 Norm= 4.89D-01 Max= 1.13D-01 Root I= 6 Norm= 3.98D-01 Max= 1.44D-01 Root I= 7 Norm= 3.83D-01 Max= 8.84D-02 Root I= 8 Norm= 3.83D-01 Max= 1.05D-01 Root I= 9 Norm= 4.95D-01 Max= 1.56D-01 Root I= 10 Norm= 3.24D-01 Max= 1.08D-01 Root I= 11 Norm= 1.18D+00 Max= 8.53D-01 Root I= 12 Norm= 1.18D+00 Max= 1.02D+00 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 14.155854237525 Root 2 = 16.106578398107 Root 3 = 20.396328648906 Root 4 = 20.396328648906 Root 5 = 23.439553519484 Root 6 = 28.167620221129 Root 7 = 28.298302947760 Root 8 = 28.298302947760 Root 9 = 35.478105189183 Root 10 = 37.126697205845 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.00D-01 Max= 2.20D-02 Root I= 2 Norm= 1.01D-01 Max= 2.93D-02 Root I= 3 Norm= 1.18D-01 Max= 1.92D-02 Root I= 4 Norm= 1.18D-01 Max= 1.96D-02 Root I= 5 Norm= 1.19D-01 Max= 1.53D-02 Root I= 6 Norm= 1.64D-01 Max= 3.19D-02 Root I= 7 Norm= 1.44D-01 Max= 3.53D-02 Root I= 8 Norm= 1.44D-01 Max= 3.39D-02 Root I= 9 Norm= 1.46D-01 Max= 2.79D-02 Root I= 10 Norm= 1.00D-01 Max= 2.29D-02 Root I= 11 Norm= 1.19D+00 Max= 9.78D-01 Root I= 12 Norm= 1.19D+00 Max= 1.11D+00 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 14.104640572682 Root 2 = 16.057227903217 Root 3 = 20.337463598674 Root 4 = 20.337463598674 Root 5 = 23.394185503262 Root 6 = 27.917327016587 Root 7 = 28.160813525740 Root 8 = 28.160813525740 Root 9 = 35.309454552631 Root 10 = 37.070255766643 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.88D-02 Max= 4.00D-03 Root I= 2 Norm= 1.70D-02 Max= 6.15D-03 Root I= 3 Norm= 2.24D-02 Max= 4.44D-03 Root I= 4 Norm= 2.25D-02 Max= 4.40D-03 Root I= 5 Norm= 1.80D-02 Max= 3.41D-03 Root I= 6 Norm= 9.16D-02 Max= 1.66D-02 Root I= 7 Norm= 3.46D-02 Max= 7.98D-03 Root I= 8 Norm= 3.46D-02 Max= 8.16D-03 Root I= 9 Norm= 7.04D-02 Max= 2.75D-02 Root I= 10 Norm= 2.10D-02 Max= 3.98D-03 Root I= 11 Norm= 1.07D+00 Max= 9.87D-01 Root I= 12 Norm= 1.07D+00 Max= 9.64D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 14.102459937388 Root 2 = 16.055814873587 Root 3 = 20.335650213355 Root 4 = 20.335650213355 Root 5 = 23.393105649992 Root 6 = 27.838115091386 Root 7 = 28.155300048231 Root 8 = 28.155300048231 Root 9 = 34.225315067315 Root 10 = 35.338496480231 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.56D-03 Max= 8.01D-04 Root I= 2 Norm= 2.97D-03 Max= 6.44D-04 Root I= 3 Norm= 3.82D-03 Max= 5.66D-04 Root I= 4 Norm= 3.82D-03 Max= 5.67D-04 Root I= 5 Norm= 3.54D-03 Max= 5.29D-04 Root I= 6 Norm= 4.31D-02 Max= 8.13D-03 Root I= 7 Norm= 7.54D-03 Max= 1.64D-03 Root I= 8 Norm= 7.54D-03 Max= 1.71D-03 Root I= 9 Norm= 3.55D-01 Max= 5.97D-02 Root I= 10 Norm= 1.18D-01 Max= 2.28D-02 Root I= 11 Norm= 1.08D+00 Max= 9.01D-01 Root I= 12 Norm= 1.08D+00 Max= 7.16D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 14.102328620106 Root 2 = 16.055741276257 Root 3 = 20.335544588233 Root 4 = 20.335544588234 Root 5 = 23.393027049902 Root 6 = 27.831132313806 Root 7 = 28.154797474753 Root 8 = 28.154797474753 Root 9 = 33.046955693160 Root 10 = 35.290669891642 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.76D-04 Max= 9.40D-05 Root I= 2 Norm= 3.61D-04 Max= 6.99D-05 Root I= 3 Norm= 5.99D-04 Max= 8.37D-05 Root I= 4 Norm= 5.98D-04 Max= 8.95D-05 Root I= 5 Norm= 5.56D-04 Max= 8.59D-05 Root I= 6 Norm= 7.21D-03 Max= 1.29D-03 Root I= 7 Norm= 1.11D-03 Max= 3.02D-04 Root I= 8 Norm= 1.11D-03 Max= 2.92D-04 Root I= 9 Norm= 7.53D-02 Max= 2.09D-02 Root I= 10 Norm= 1.69D-02 Max= 4.24D-03 Root I= 11 Norm= 1.08D+00 Max= 7.32D-01 Root I= 12 Norm= 1.08D+00 Max= 9.33D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 14.102327688652 Root 2 = 16.055742864866 Root 3 = 20.335544131250 Root 4 = 20.335544131250 Root 5 = 23.393030834677 Root 6 = 27.831046888423 Root 7 = 28.154782516934 Root 8 = 28.154782516934 Root 9 = 32.972949445335 Root 10 = 35.288162780787 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.37D-05 Max= 9.53D-06 Root I= 2 Norm= 4.14D-05 Max= 1.14D-05 Root I= 3 Norm= 1.56D-04 Max= 2.51D-05 Root I= 4 Norm= 1.63D-04 Max= 2.51D-05 Root I= 5 Norm= 1.10D-04 Max= 1.46D-05 Root I= 6 Norm= 1.13D-03 Max= 3.25D-04 Root I= 7 Norm= 1.85D-04 Max= 3.53D-05 Root I= 8 Norm= 1.85D-04 Max= 3.25D-05 Root I= 9 Norm= 2.49D-02 Max= 6.76D-03 Root I= 10 Norm= 6.61D-03 Max= 1.55D-03 Root I= 11 Norm= 1.07D+00 Max= 9.64D-01 Root I= 12 Norm= 1.07D+00 Max= 8.39D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 14.102327976848 Root 2 = 16.055742678929 Root 3 = 20.335543881090 Root 4 = 20.335543881090 Root 5 = 23.393030209806 Root 6 = 27.831024100618 Root 7 = 28.154783094649 Root 8 = 28.154783094649 Root 9 = 32.967105077480 Root 10 = 35.288032393077 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 7.03D-06 Max= 1.34D-06 Root I= 2 Norm= 4.46D-06 Max= 5.47D-07 Root I= 3 Norm= 1.87D-05 Max= 2.30D-06 Root I= 4 Norm= 1.86D-05 Max= 2.85D-06 Root I= 5 Norm= 1.78D-05 Max= 2.75D-06 Root I= 6 Norm= 1.48D-04 Max= 2.52D-05 Root I= 7 Norm= 2.54D-05 Max= 3.91D-06 Root I= 8 Norm= 2.54D-05 Max= 4.41D-06 Root I= 9 Norm= 3.48D-03 Max= 7.50D-04 Root I= 10 Norm= 1.03D-03 Max= 2.01D-04 Root I= 11 Norm= 1.05D+00 Max= 8.61D-01 Root I= 12 Norm= 1.05D+00 Max= 7.47D-01 New vectors created: 10 Right Eigenvector. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 82, NNew= 10 Right eigenvalues (eV) at iteration 8 Root 1 = 14.102327997765 Root 2 = 16.055742697194 Root 3 = 20.335543943922 Root 4 = 20.335543943922 Root 5 = 23.393030221755 Root 6 = 27.831028358278 Root 7 = 28.154782874618 Root 8 = 28.154782874618 Root 9 = 32.967058528860 Root 10 = 35.288036479889 Norms of the Right Residuals Root I= 1 Norm= 3.23D-06 Max= 5.39D-07 Root I= 2 Norm= 2.00D-06 Max= 4.03D-07 Root I= 3 Norm= 2.05D-06 Max= 3.50D-07 Root I= 4 Norm= 2.26D-06 Max= 3.63D-07 Root I= 5 Norm= 2.34D-06 Max= 3.75D-07 Root I= 6 Norm= 2.08D-05 Max= 2.98D-06 Root I= 7 Norm= 2.91D-06 Max= 4.98D-07 Root I= 8 Norm= 2.91D-06 Max= 4.56D-07 Root I= 9 Norm= 4.16D-04 Max= 7.40D-05 Root I= 10 Norm= 1.30D-04 Max= 2.58D-05 New vectors created: 7 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 99, NOld= 92, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 14.102327997765 Root 2 = 16.055742697390 Root 3 = 20.335543950763 Root 4 = 20.335543950817 Root 5 = 23.393030221755 Root 6 = 27.831028809492 Root 7 = 28.154782859794 Root 8 = 28.154782859794 Root 9 = 32.967086648945 Root 10 = 35.288036739101 Norms of the Right Residuals Root I= 1 Norm= 3.23D-06 Max= 5.39D-07 Root I= 2 Norm= 2.00D-06 Max= 4.31D-07 Root I= 3 Norm= 3.28D-07 Max= 3.62D-08 Root I= 4 Norm= 3.20D-07 Max= 3.26D-08 Root I= 5 Norm= 2.34D-06 Max= 3.75D-07 Root I= 6 Norm= 2.78D-06 Max= 3.96D-07 Root I= 7 Norm= 7.32D-07 Max= 1.09D-07 Root I= 8 Norm= 7.06D-07 Max= 1.06D-07 Root I= 9 Norm= 5.78D-05 Max= 8.87D-06 Root I= 10 Norm= 2.02D-05 Max= 2.95D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 105, NOld= 99, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 14.102327997765 Root 2 = 16.055742697648 Root 3 = 20.335543948825 Root 4 = 20.335543948825 Root 5 = 23.393030221755 Root 6 = 27.831028800328 Root 7 = 28.154782863501 Root 8 = 28.154782864468 Root 9 = 32.967088194730 Root 10 = 35.288036436257 Norms of the Right Residuals Root I= 1 Norm= 3.23D-06 Max= 5.39D-07 Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 Root I= 3 Norm= 2.00D-07 Max= 3.39D-08 Root I= 4 Norm= 2.21D-07 Max= 3.63D-08 Root I= 5 Norm= 2.34D-06 Max= 3.75D-07 Root I= 6 Norm= 9.16D-07 Max= 1.74D-07 Root I= 7 Norm= 2.90D-07 Max= 3.46D-08 Root I= 8 Norm= 1.29D-07 Max= 1.78D-08 Root I= 9 Norm= 5.63D-06 Max= 9.01D-07 Root I= 10 Norm= 2.54D-06 Max= 5.02D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 109, NOld= 105, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 14.102327997765 Root 2 = 16.055742697648 Root 3 = 20.335543948780 Root 4 = 20.335543948853 Root 5 = 23.393030221755 Root 6 = 27.831028800328 Root 7 = 28.154782864685 Root 8 = 28.154782865132 Root 9 = 32.967088194730 Root 10 = 35.288036436257 Norms of the Right Residuals Root I= 1 Norm= 3.23D-06 Max= 5.39D-07 Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 Root I= 3 Norm= 1.95D-07 Max= 3.06D-08 Root I= 4 Norm= 2.12D-07 Max= 2.66D-08 Root I= 5 Norm= 2.34D-06 Max= 3.75D-07 Root I= 6 Norm= 9.16D-07 Max= 1.74D-07 Root I= 7 Norm= 1.22D-07 Max= 1.66D-08 Root I= 8 Norm= 1.78D-07 Max= 3.55D-08 Root I= 9 Norm= 5.63D-06 Max= 9.01D-07 Root I= 10 Norm= 2.54D-06 Max= 5.02D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 109, NNew= 2 Right eigenvalues (eV) at iteration 12 Root 1 = 14.102327997765 Root 2 = 16.055742697648 Root 3 = 20.335543948787 Root 4 = 20.335543948802 Root 5 = 23.393030221755 Root 6 = 27.831028800328 Root 7 = 28.154782864683 Root 8 = 28.154782865195 Root 9 = 32.967088194730 Root 10 = 35.288036436257 Norms of the Right Residuals Root I= 1 Norm= 3.23D-06 Max= 5.39D-07 Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 Root I= 3 Norm= 2.87D-07 Max= 4.84D-08 Root I= 4 Norm= 2.89D-07 Max= 4.60D-08 Root I= 5 Norm= 2.34D-06 Max= 3.75D-07 Root I= 6 Norm= 9.16D-07 Max= 1.74D-07 Root I= 7 Norm= 1.22D-07 Max= 1.65D-08 Root I= 8 Norm= 1.70D-07 Max= 3.48D-08 Root I= 9 Norm= 5.63D-06 Max= 9.01D-07 Root I= 10 Norm= 2.54D-06 Max= 5.02D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 113, NOld= 111, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 14.102327997765 Root 2 = 16.055742697648 Root 3 = 20.335543948754 Root 4 = 20.335543948754 Root 5 = 23.393030221755 Root 6 = 27.831028800328 Root 7 = 28.154782864683 Root 8 = 28.154782865195 Root 9 = 32.967088194730 Root 10 = 35.288036436257 Norms of the Right Residuals Root I= 1 Norm= 3.23D-06 Max= 5.39D-07 Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 Root I= 3 Norm= 1.85D-07 Max= 2.97D-08 Root I= 4 Norm= 1.27D-07 Max= 2.22D-08 Root I= 5 Norm= 2.34D-06 Max= 3.75D-07 Root I= 6 Norm= 9.16D-07 Max= 1.74D-07 Root I= 7 Norm= 1.22D-07 Max= 1.65D-08 Root I= 8 Norm= 1.70D-07 Max= 3.48D-08 Root I= 9 Norm= 5.63D-06 Max= 9.01D-07 Root I= 10 Norm= 2.54D-06 Max= 5.02D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.518251040449 14.102327997765 87.917532170325 2 0.590037712891 16.055742697648 77.221085238346 3 0.747317521704 20.335543948754 60.969201440807 4 0.747317521704 20.335543948754 60.969201440807 5 0.859678079648 23.393030221755 53.000481924184 6 1.022771533525 27.831028800328 44.548905623115 7 1.034669276985 28.154782864683 44.036634250702 8 1.034669277004 28.154782865195 44.036634249902 9 1.211518251470 32.967088194730 37.608473884515 10 1.296811533628 35.288036436257 35.134906915538 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 14.1023 eV 87.92 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.687602 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.687602 ---------------------------------------------- Excited State 2: Singlet-A 16.0557 eV 77.22 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.691683 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.691683 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 0.169087 ---------------------------------------------- Excited State 3: Singlet-A 20.3355 eV 60.97 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.515242 1 1 5 1 0.465079 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.515242 1 1 5 1 0.465079 ---------------------------------------------- Excited State 4: Singlet-A 20.3355 eV 60.97 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.628690 1 1 5 1 -0.294147 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.628690 1 1 5 1 -0.294147 ---------------------------------------------- Excited State 5: Singlet-A 23.3930 eV 53.00 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.690549 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.690549 ---------------------------------------------- Excited State 6: Singlet-A 27.8310 eV 44.55 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.645313 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.645313 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.224905 1 1 1 1 2 1 6 1 0.167678 1 1 1 1 6 1 2 1 0.167678 1 1 1 1 6 1 6 1 -0.112510 ---------------------------------------------- Excited State 7: Singlet-A 28.1548 eV 44.04 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 -0.679209 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 -0.679209 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.105415 1 1 1 1 5 1 2 1 0.105415 ---------------------------------------------- Excited State 8: Singlet-A 28.1548 eV 44.04 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.677449 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.677449 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 4 1 -0.102116 1 1 1 1 4 1 2 1 -0.102116 ---------------------------------------------- Excited State 9: Singlet-A 32.9671 eV 37.61 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.232004 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.232004 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.722854 1 1 1 1 2 1 6 1 0.383592 1 1 1 1 2 1 12 1 -0.107198 1 1 1 1 6 1 2 1 0.383592 1 1 1 1 6 1 6 1 -0.100311 1 1 1 1 12 1 2 1 -0.107198 ---------------------------------------------- Excited State 10: Singlet-A 35.2880 eV 35.13 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 10 1 0.654872 Beta Singles Amplitudes I SymI A SymA Value 1 1 10 1 0.654872 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 0.222286 1 1 1 1 4 1 4 1 -0.158102 1 1 1 1 5 1 5 1 -0.158102 Total Energy, E(EOM-CCSD) = 0.129825699772 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:15:47 2020, MaxMem= 33554432 cpu: 7.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 4 1.322808 Leave Link 108 at Fri Dec 4 12:15:47 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.700000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.700000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 2046.7555114 2046.7555114 Leave Link 202 at Fri Dec 4 12:15:47 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7559674408 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:15:47 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.27D-05 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:15:47 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:15:47 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:15:47 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.18759856602884 Leave Link 401 at Fri Dec 4 12:15:48 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071947. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.13209462615140 DIIS: error= 8.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.13209462615140 IErMin= 1 ErrMin= 8.32D-03 ErrMax= 8.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-04 BMatP= 7.56D-04 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 3.352 Goal= None Shift= 0.000 GapD= 3.352 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.16D-04 MaxDP=1.99D-03 OVMax= 1.22D-02 Cycle 2 Pass 1 IDiag 1: E= -1.13261936221419 Delta-E= -0.000524736063 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.13261936221419 IErMin= 2 ErrMin= 1.08D-03 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-06 BMatP= 7.56D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: -0.851D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.842D-01 0.108D+01 Gap= 0.756 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=4.29D-04 DE=-5.25D-04 OVMax= 2.16D-03 Cycle 3 Pass 1 IDiag 1: E= -1.13263003201652 Delta-E= -0.000010669802 Rises=F Damp=F DIIS: error= 8.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.13263003201652 IErMin= 3 ErrMin= 8.81D-05 ErrMax= 8.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-08 BMatP= 6.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01-0.198D+00 0.118D+01 Coeff: 0.143D-01-0.198D+00 0.118D+01 Gap= 0.756 Goal= None Shift= 0.000 RMSDP=4.88D-06 MaxDP=8.18D-05 DE=-1.07D-05 OVMax= 3.24D-04 Cycle 4 Pass 1 IDiag 1: E= -1.13263021063692 Delta-E= -0.000000178620 Rises=F Damp=F DIIS: error= 7.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.13263021063692 IErMin= 4 ErrMin= 7.76D-06 ErrMax= 7.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-10 BMatP= 7.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.285D-01-0.221D+00 0.119D+01 Coeff: -0.185D-02 0.285D-01-0.221D+00 0.119D+01 Gap= 0.756 Goal= None Shift= 0.000 RMSDP=9.09D-07 MaxDP=2.32D-05 DE=-1.79D-07 OVMax= 3.47D-05 Cycle 5 Pass 1 IDiag 1: E= -1.13263021251398 Delta-E= -0.000000001877 Rises=F Damp=F DIIS: error= 4.96D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.13263021251398 IErMin= 5 ErrMin= 4.96D-07 ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 8.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-03-0.250D-02 0.217D-01-0.159D+00 0.114D+01 Coeff: 0.154D-03-0.250D-02 0.217D-01-0.159D+00 0.114D+01 Gap= 0.756 Goal= None Shift= 0.000 RMSDP=8.99D-08 MaxDP=2.51D-06 DE=-1.88D-09 OVMax= 2.02D-06 Cycle 6 Pass 1 IDiag 1: E= -1.13263021252041 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.26D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.13263021252041 IErMin= 6 ErrMin= 2.26D-08 ErrMax= 2.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-15 BMatP= 2.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-04 0.197D-03-0.174D-02 0.133D-01-0.122D+00 0.111D+01 Coeff: -0.121D-04 0.197D-03-0.174D-02 0.133D-01-0.122D+00 0.111D+01 Gap= 0.756 Goal= None Shift= 0.000 RMSDP=4.03D-09 MaxDP=1.14D-07 DE=-6.42D-12 OVMax= 7.00D-08 SCF Done: E(RHF) = -1.13263021252 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 1.9682 KE= 1.169792993655D+00 PE=-3.731825824181D+00 EE= 6.734351771622D-01 Leave Link 502 at Fri Dec 4 12:15:49 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.97089980D+02 Leave Link 801 at Fri Dec 4 12:15:49 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 13.745486951013730 Root 2 : 15.891655065848520 Root 3 : 20.180529085538140 Root 4 : 20.180529085538160 Root 5 : 22.744681616939460 Root 6 : 28.021116192287850 Root 7 : 28.114394937249280 Root 8 : 28.114394937249350 Root 9 : 35.739839793840500 Root 10 : 36.814802940502480 Root 11 : 44.021333625581680 Root 12 : 51.652347667878690 Root 13 : 51.652347667878750 Root 14 : 56.667271834279110 Root 15 : 56.667271834279240 Root 16 : 61.757359166830310 Root 17 : 64.882933422925600 Root 18 : 64.882933422929280 Root 19 : 73.279588680567230 Root 20 : 73.279588680567670 Root 21 : 73.642550036459030 Root 22 : 73.642550036459530 Root 23 : 77.342911361160150 Root 24 : 82.983413092262520 Root 25 : 92.972111147747400 Root 26 : 94.511849499329950 Root 27 : 94.511849499342280 Root 28 : 97.688112767907540 Root 29 : 117.773715104630400 Root 30 : 117.773715104630500 Root 31 : 126.807055896433200 Root 32 : 138.424321336455300 Root 33 : 138.424321336480500 Root 34 : 142.561784027472500 Root 35 : 155.551461975011200 Root 36 : 155.551461975012100 Root 37 : 172.524911267092300 Root 38 : 172.524911267092400 Root 39 : 185.990461464659800 Root 40 : 185.990461464660100 Iteration 2 Dimension 67 NMult 40 NNew 27 CISAX will form 27 AO SS matrices at one time. NMat= 27 NSing= 27 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.276819598323499 Root 4 not converged, maximum delta is 0.276819598323499 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.078289800740831 Root 8 not converged, maximum delta is 0.078289800740830 Root 9 not converged, maximum delta is 0.001391447224215 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 13.745454535966920 Change is -0.000032415046807 Root 2 : 15.891442410641200 Change is -0.000212655207323 Root 3 : 20.180397647780730 Change is -0.000131437757412 Root 4 : 20.180397647780800 Change is -0.000131437757361 Root 5 : 22.744502778667650 Change is -0.000178838271803 Root 6 : 28.021047637464140 Change is -0.000068554823715 Root 7 : 28.114373083470390 Change is -0.000021853778891 Root 8 : 28.114373083470490 Change is -0.000021853778867 Root 9 : 35.738971444934490 Change is -0.000868348906007 Root 10 : 36.814797367608580 Change is -0.000005572893900 Root 11 : 44.020733073872340 Change is -0.000600551709347 Root 12 : 51.651270230136250 Change is -0.001077437742503 Root 13 : 51.651270230136280 Change is -0.001077437742418 Root 14 : 56.666637082365050 Change is -0.000634751914060 Root 15 : 56.666637082365340 Change is -0.000634751913902 Root 16 : 61.756615468150880 Change is -0.000743698679426 Root 17 : 64.882649345371380 Change is -0.000284077554233 Root 18 : 64.882649345374800 Change is -0.000284077554487 Root 19 : 73.278538501750860 Change is -0.001050178816366 Root 20 : 73.278538501751300 Change is -0.001050178816366 Root 21 : 73.642061014787560 Change is -0.000489021671462 Root 22 : 73.642061014788110 Change is -0.000489021671402 Root 23 : 77.342498420044690 Change is -0.000412941115455 Root 24 : 82.979424217381930 Change is -0.003988874880590 Root 25 : 92.969244644500990 Change is -0.002866503246405 Root 26 : 94.511162494669050 Change is -0.000687004660898 Root 27 : 94.511162494681220 Change is -0.000687004661067 Root 28 : 97.686439770165890 Change is -0.001672997741648 Root 29 : 117.769259364481700 Change is -0.004455740148657 Root 30 : 117.769259364481900 Change is -0.004455740148536 Root 31 : 126.801841235419400 Change is -0.005214661013785 Root 32 : 138.421846666674600 Change is -0.002474669780746 Root 33 : 138.421846666699800 Change is -0.002474669780697 Root 34 : 142.558960143822400 Change is -0.002823883650121 Root 35 : 155.551461975011300 Change is 0.000000000000121 Root 36 : 155.551461975012000 Change is -0.000000000000145 Root 37 : 172.523290485046300 Change is -0.001620782046053 Root 38 : 172.523290485046400 Change is -0.001620782046004 Root 39 : 185.990461464659800 Change is -0.000000000000242 Root 40 : 185.990461464659900 Change is 0.000000000000097 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.1737 1.3777 0.4639 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.1718 -0.0739 0.0000 1.3786 0.6816 4 0.0739 1.1718 0.0000 1.3786 0.6816 5 0.0000 0.0000 -0.7199 0.5183 0.2888 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0038 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.5050 0.2550 0.3365 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.7233 0.0456 0.0000 0.5253 0.4722 4 -0.0456 -0.7233 0.0000 0.5253 0.4722 5 0.0000 0.0000 0.4874 0.2375 0.1895 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0037 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 -0.0302 -0.4784 0.0000 4 0.4784 -0.0302 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.1381 -0.0102 0.0000 8 -0.0102 -0.1381 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.6680 0.0000 0.0000 0.0000 2 -0.6779 -0.6779 -0.6078 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 -0.4784 0.0302 4 0.0000 0.0000 0.0000 0.0000 -0.0302 -0.4784 5 0.0000 0.0000 0.6447 0.0000 0.0000 0.0000 6 -0.4033 -0.4033 1.5316 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.0850 -1.1556 8 0.0000 0.0000 0.0000 0.0000 -1.1556 0.0850 9 0.6471 0.6471 -0.0338 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0048 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 24.9889 -24.9940 0.0000 -0.0017 4 -24.9940 24.9889 0.0000 -0.0017 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.5927 0.5927 0.3951 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.8476 -0.0034 0.0000 0.8510 0.5673 4 -0.0034 -0.8476 0.0000 0.8510 0.5673 5 0.0000 0.0000 -0.3509 0.3509 0.2339 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 13.7455 eV 90.20 nm f=0.4639 =0.000 1 -> 2 0.70298 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 15.8914 eV 78.02 nm f=0.0000 =0.000 1 -> 3 0.70673 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 20.1804 eV 61.44 nm f=0.6816 =0.000 1 -> 4 0.53165 1 -> 5 0.46597 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 20.1804 eV 61.44 nm f=0.6816 =0.000 1 -> 4 -0.46597 1 -> 5 0.53165 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 22.7445 eV 54.51 nm f=0.2888 =0.000 1 -> 6 0.70249 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 28.0210 eV 44.25 nm f=0.0000 =0.000 1 -> 7 0.70296 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 28.1144 eV 44.10 nm f=0.0000 =0.000 1 -> 8 0.39308 1 -> 9 0.58715 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 28.1144 eV 44.10 nm f=0.0000 =0.000 1 -> 8 0.58715 1 -> 9 -0.39308 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 35.7390 eV 34.69 nm f=0.0000 =0.000 1 -> 10 0.70303 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 36.8148 eV 33.68 nm f=0.0000 =0.000 1 -> 11 0.70656 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.220288755378 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:15:52 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.97089980D+02 Leave Link 801 at Fri Dec 4 12:15:52 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275767 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.9902526057D-02 E2= -0.3305607131D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1004939066D+01 E2 = -0.3305607131D-01 EUMP2 = -0.11656862838334D+01 Leave Link 804 at Fri Dec 4 12:15:53 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.32733861D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 2.4158127D-02 conv= 1.00D-06. RLE energy= -0.0384302807 E3= -0.49521439D-02 EUMP3= -0.11706384277D+01 E4(DQ)= -0.13211448D-02 UMP4(DQ)= -0.11719595725D+01 E4(SDQ)= -0.13868636D-02 UMP4(SDQ)= -0.11720252913D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.37678735E-01 E(Corr)= -1.1703089473 NORM(A)= 0.10075716D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.9226280D-03 conv= 1.00D-06. RLE energy= -0.0399107861 DE(Corr)= -0.39453684E-01 E(CORR)= -1.1720838964 Delta=-1.77D-03 NORM(A)= 0.10084289D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.9610039D-04 conv= 1.00D-06. RLE energy= -0.0399363398 DE(Corr)= -0.39904502E-01 E(CORR)= -1.1725347146 Delta=-4.51D-04 NORM(A)= 0.10084929D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6805057D-04 conv= 1.00D-06. RLE energy= -0.0399428336 DE(Corr)= -0.39939703E-01 E(CORR)= -1.1725699158 Delta=-3.52D-05 NORM(A)= 0.10085010D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8108245D-05 conv= 1.00D-06. RLE energy= -0.0399420507 DE(Corr)= -0.39942228E-01 E(CORR)= -1.1725724409 Delta=-2.53D-06 NORM(A)= 0.10085007D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8771629D-06 conv= 1.00D-06. RLE energy= -0.0399420983 DE(Corr)= -0.39942069E-01 E(CORR)= -1.1725722812 Delta= 1.60D-07 NORM(A)= 0.10085007D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.8302209D-07 conv= 1.00D-06. RLE energy= -0.0399420758 DE(Corr)= -0.39942076E-01 E(CORR)= -1.1725722884 Delta=-7.13D-09 NORM(A)= 0.10085006D+01 CI/CC converged in 7 iterations to DelEn=-7.13D-09 Conv= 1.00D-08 ErrA1= 5.83D-07 Conv= 1.00D-06 Largest amplitude= 4.96D-02 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 14.809624389572 Root 2 = 16.942384556150 Root 3 = 21.236754044558 Root 4 = 21.236754044558 Root 5 = 23.823865082896 Root 6 = 29.088134985342 Root 7 = 29.175990263089 Root 8 = 29.175990263089 Root 9 = 36.804145022335 Root 10 = 37.876557337520 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.75D-01 Max= 1.11D-01 Root I= 2 Norm= 3.74D-01 Max= 1.86D-01 Root I= 3 Norm= 4.23D-01 Max= 1.38D-01 Root I= 4 Norm= 4.23D-01 Max= 1.38D-01 Root I= 5 Norm= 4.88D-01 Max= 1.11D-01 Root I= 6 Norm= 3.94D-01 Max= 1.39D-01 Root I= 7 Norm= 3.72D-01 Max= 9.72D-02 Root I= 8 Norm= 3.72D-01 Max= 1.02D-01 Root I= 9 Norm= 4.90D-01 Max= 1.46D-01 Root I= 10 Norm= 3.24D-01 Max= 1.03D-01 Root I= 11 Norm= 8.88D-01 Max= 7.71D-01 Root I= 12 Norm= 8.88D-01 Max= 7.70D-01 Root I= 13 Norm= 1.14D+00 Max= 9.58D-01 Root I= 14 Norm= 1.14D+00 Max= 1.00D+00 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 13.674882584843 Root 2 = 15.811670587873 Root 3 = 20.001250244159 Root 4 = 20.001250244159 Root 5 = 22.720610228386 Root 6 = 27.511634237909 Root 7 = 27.714131251410 Root 8 = 27.714131251410 Root 9 = 35.272039251379 Root 10 = 36.753314810442 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.00D-01 Max= 2.13D-02 Root I= 2 Norm= 1.03D-01 Max= 2.93D-02 Root I= 3 Norm= 9.78D-02 Max= 1.99D-02 Root I= 4 Norm= 9.78D-02 Max= 2.00D-02 Root I= 5 Norm= 1.19D-01 Max= 1.40D-02 Root I= 6 Norm= 1.79D-01 Max= 3.24D-02 Root I= 7 Norm= 1.46D-01 Max= 3.72D-02 Root I= 8 Norm= 1.46D-01 Max= 4.36D-02 Root I= 9 Norm= 1.59D-01 Max= 3.11D-02 Root I= 10 Norm= 1.09D-01 Max= 2.54D-02 Root I= 11 Norm= 7.44D-01 Max= 5.57D-01 Root I= 12 Norm= 7.44D-01 Max= 5.39D-01 Root I= 13 Norm= 1.15D+00 Max= 1.03D+00 Root I= 14 Norm= 1.15D+00 Max= 1.03D+00 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 13.623708846520 Root 2 = 15.761945332902 Root 3 = 19.952298182797 Root 4 = 19.952298182797 Root 5 = 22.675884243104 Root 6 = 27.157780054744 Root 7 = 27.550181852593 Root 8 = 27.550181852593 Root 9 = 35.001069416283 Root 10 = 36.649551208136 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.86D-02 Max= 4.26D-03 Root I= 2 Norm= 1.78D-02 Max= 6.16D-03 Root I= 3 Norm= 1.69D-02 Max= 3.25D-03 Root I= 4 Norm= 1.69D-02 Max= 3.65D-03 Root I= 5 Norm= 1.74D-02 Max= 3.47D-03 Root I= 6 Norm= 1.20D-01 Max= 2.31D-02 Root I= 7 Norm= 4.16D-02 Max= 1.23D-02 Root I= 8 Norm= 4.16D-02 Max= 9.43D-03 Root I= 9 Norm= 1.35D-01 Max= 3.71D-02 Root I= 10 Norm= 6.22D-02 Max= 1.60D-02 Root I= 11 Norm= 8.49D-01 Max= 7.96D-01 Root I= 12 Norm= 8.49D-01 Max= 6.68D-01 Root I= 13 Norm= 1.14D+00 Max= 8.52D-01 Root I= 14 Norm= 1.14D+00 Max= 9.97D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 13.621421878378 Root 2 = 15.760490586808 Root 3 = 19.951632086253 Root 4 = 19.951632086253 Root 5 = 22.675129999382 Root 6 = 27.023540193465 Root 7 = 27.543130017874 Root 8 = 27.543130017874 Root 9 = 32.154364394555 Root 10 = 34.154481096595 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.66D-03 Max= 7.10D-04 Root I= 2 Norm= 3.16D-03 Max= 6.64D-04 Root I= 3 Norm= 2.33D-03 Max= 3.65D-04 Root I= 4 Norm= 2.33D-03 Max= 3.15D-04 Root I= 5 Norm= 3.10D-03 Max= 4.87D-04 Root I= 6 Norm= 5.61D-02 Max= 1.05D-02 Root I= 7 Norm= 8.50D-03 Max= 1.65D-03 Root I= 8 Norm= 8.50D-03 Max= 1.91D-03 Root I= 9 Norm= 3.10D-01 Max= 6.31D-02 Root I= 10 Norm= 2.32D-01 Max= 4.38D-02 Root I= 11 Norm= 7.78D-01 Max= 5.65D-01 Root I= 12 Norm= 7.78D-01 Max= 7.26D-01 Root I= 13 Norm= 1.07D+00 Max= 8.44D-01 Root I= 14 Norm= 1.07D+00 Max= 7.87D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 13.621334600500 Root 2 = 15.760411577182 Root 3 = 19.951601564754 Root 4 = 19.951601564754 Root 5 = 22.675097588897 Root 6 = 27.011422504036 Root 7 = 27.542453180999 Root 8 = 27.542453180999 Root 9 = 31.433539674196 Root 10 = 33.609531818873 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.70D-04 Max= 8.86D-05 Root I= 2 Norm= 3.81D-04 Max= 7.55D-05 Root I= 3 Norm= 2.66D-04 Max= 4.23D-05 Root I= 4 Norm= 2.66D-04 Max= 4.21D-05 Root I= 5 Norm= 4.29D-04 Max= 5.80D-05 Root I= 6 Norm= 9.42D-03 Max= 1.63D-03 Root I= 7 Norm= 1.36D-03 Max= 3.23D-04 Root I= 8 Norm= 1.36D-03 Max= 3.97D-04 Root I= 9 Norm= 6.41D-02 Max= 1.66D-02 Root I= 10 Norm= 6.01D-02 Max= 8.84D-03 Root I= 11 Norm= 7.41D-01 Max= 7.08D-01 Root I= 12 Norm= 7.41D-01 Max= 6.85D-01 Root I= 13 Norm= 1.09D+00 Max= 9.32D-01 Root I= 14 Norm= 1.09D+00 Max= 7.36D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 13.621334850625 Root 2 = 15.760415104810 Root 3 = 19.951601506227 Root 4 = 19.951601506227 Root 5 = 22.675105849006 Root 6 = 27.011202907504 Root 7 = 27.542423060991 Root 8 = 27.542423060991 Root 9 = 31.388098639399 Root 10 = 33.583696393136 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.24D-05 Max= 1.30D-05 Root I= 2 Norm= 4.91D-05 Max= 1.09D-05 Root I= 3 Norm= 2.74D-05 Max= 5.38D-06 Root I= 4 Norm= 2.74D-05 Max= 5.41D-06 Root I= 5 Norm= 5.62D-05 Max= 9.67D-06 Root I= 6 Norm= 1.42D-03 Max= 3.30D-04 Root I= 7 Norm= 2.64D-04 Max= 3.48D-05 Root I= 8 Norm= 2.64D-04 Max= 4.32D-05 Root I= 9 Norm= 1.83D-02 Max= 3.70D-03 Root I= 10 Norm= 1.15D-02 Max= 1.56D-03 Root I= 11 Norm= 1.19D+00 Max= 1.08D+00 Root I= 12 Norm= 1.19D+00 Max= 8.11D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 13.621334629804 Root 2 = 15.760415019430 Root 3 = 19.951601428013 Root 4 = 19.951601428013 Root 5 = 22.675105874552 Root 6 = 27.011166616252 Root 7 = 27.542424670009 Root 8 = 27.542424670009 Root 9 = 31.384638726035 Root 10 = 33.580586562686 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.51D-06 Max= 1.15D-06 Root I= 2 Norm= 6.24D-06 Max= 1.03D-06 Root I= 3 Norm= 3.52D-06 Max= 4.24D-07 Root I= 4 Norm= 3.52D-06 Max= 4.60D-07 Root I= 5 Norm= 6.25D-06 Max= 1.16D-06 Root I= 6 Norm= 1.97D-04 Max= 3.68D-05 Root I= 7 Norm= 3.10D-05 Max= 5.21D-06 Root I= 8 Norm= 3.10D-05 Max= 5.08D-06 Root I= 9 Norm= 2.91D-03 Max= 4.69D-04 Root I= 10 Norm= 1.60D-03 Max= 2.01D-04 Root I= 11 Norm= 1.06D+00 Max= 9.65D-01 Root I= 12 Norm= 1.06D+00 Max= 8.98D-01 New vectors created: 9 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 101, NOld= 92, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 13.621334599732 Root 2 = 15.760415061513 Root 3 = 19.951601438242 Root 4 = 19.951601438242 Root 5 = 22.675105884059 Root 6 = 27.011171392507 Root 7 = 27.542424433981 Root 8 = 27.542424433981 Root 9 = 31.384518722683 Root 10 = 33.580691849305 Norms of the Right Residuals Root I= 1 Norm= 4.62D-06 Max= 9.15D-07 Root I= 2 Norm= 4.40D-06 Max= 8.46D-07 Root I= 3 Norm= 4.06D-07 Max= 4.16D-08 Root I= 4 Norm= 4.14D-07 Max= 4.56D-08 Root I= 5 Norm= 5.75D-06 Max= 9.42D-07 Root I= 6 Norm= 3.47D-05 Max= 6.51D-06 Root I= 7 Norm= 3.22D-06 Max= 5.26D-07 Root I= 8 Norm= 3.23D-06 Max= 5.15D-07 Root I= 9 Norm= 4.73D-04 Max= 1.05D-04 Root I= 10 Norm= 2.56D-04 Max= 4.22D-05 New vectors created: 7 Right Eigenvector. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 101, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 13.621334599747 Root 2 = 15.760415069263 Root 3 = 19.951601432677 Root 4 = 19.951601432744 Root 5 = 22.675105867228 Root 6 = 27.011171237432 Root 7 = 27.542424412432 Root 8 = 27.542424412432 Root 9 = 31.384498746563 Root 10 = 33.580615891166 Norms of the Right Residuals Root I= 1 Norm= 4.62D-06 Max= 9.15D-07 Root I= 2 Norm= 4.26D-06 Max= 7.48D-07 Root I= 3 Norm= 2.53D-07 Max= 3.63D-08 Root I= 4 Norm= 2.64D-07 Max= 3.79D-08 Root I= 5 Norm= 5.72D-06 Max= 9.98D-07 Root I= 6 Norm= 4.91D-06 Max= 7.75D-07 Root I= 7 Norm= 5.00D-07 Max= 7.55D-08 Root I= 8 Norm= 5.11D-07 Max= 7.75D-08 Root I= 9 Norm= 6.33D-05 Max= 1.06D-05 Root I= 10 Norm= 5.39D-05 Max= 8.43D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 108, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 13.621334579107 Root 2 = 15.760415083239 Root 3 = 19.951601432291 Root 4 = 19.951601432547 Root 5 = 22.675105857461 Root 6 = 27.011171153109 Root 7 = 27.542424420917 Root 8 = 27.542424420917 Root 9 = 31.384494772259 Root 10 = 33.580596551162 Norms of the Right Residuals Root I= 1 Norm= 4.53D-06 Max= 9.53D-07 Root I= 2 Norm= 4.29D-06 Max= 7.66D-07 Root I= 3 Norm= 1.70D-07 Max= 2.30D-08 Root I= 4 Norm= 2.05D-07 Max= 2.51D-08 Root I= 5 Norm= 5.70D-06 Max= 1.02D-06 Root I= 6 Norm= 2.57D-06 Max= 4.18D-07 Root I= 7 Norm= 2.10D-07 Max= 3.77D-08 Root I= 8 Norm= 2.07D-07 Max= 3.56D-08 Root I= 9 Norm= 7.20D-06 Max= 1.41D-06 Root I= 10 Norm= 1.13D-05 Max= 2.12D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 114, NNew= 5 Right eigenvalues (eV) at iteration 11 Root 1 = 13.621334574413 Root 2 = 15.760415092349 Root 3 = 19.951601432278 Root 4 = 19.951601432405 Root 5 = 22.675105867625 Root 6 = 27.011171121388 Root 7 = 27.542424421538 Root 8 = 27.542424421538 Root 9 = 31.384494085567 Root 10 = 33.580589183762 Norms of the Right Residuals Root I= 1 Norm= 4.47D-06 Max= 8.93D-07 Root I= 2 Norm= 4.22D-06 Max= 7.93D-07 Root I= 3 Norm= 1.71D-07 Max= 2.33D-08 Root I= 4 Norm= 1.98D-07 Max= 2.60D-08 Root I= 5 Norm= 5.74D-06 Max= 1.06D-06 Root I= 6 Norm= 2.61D-06 Max= 3.82D-07 Root I= 7 Norm= 1.96D-07 Max= 3.81D-08 Root I= 8 Norm= 1.98D-07 Max= 3.27D-08 Root I= 9 Norm= 1.08D-06 Max= 1.62D-07 Root I= 10 Norm= 2.86D-06 Max= 3.74D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 119, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 13.621334576761 Root 2 = 15.760415092349 Root 3 = 19.951601432242 Root 4 = 19.951601432293 Root 5 = 22.675105866417 Root 6 = 27.011171121389 Root 7 = 27.542424421553 Root 8 = 27.542424421553 Root 9 = 31.384494085567 Root 10 = 33.580588472466 Norms of the Right Residuals Root I= 1 Norm= 4.42D-06 Max= 9.31D-07 Root I= 2 Norm= 4.22D-06 Max= 7.93D-07 Root I= 3 Norm= 1.78D-07 Max= 2.63D-08 Root I= 4 Norm= 1.79D-07 Max= 2.56D-08 Root I= 5 Norm= 5.60D-06 Max= 9.69D-07 Root I= 6 Norm= 2.61D-06 Max= 3.82D-07 Root I= 7 Norm= 1.87D-07 Max= 3.34D-08 Root I= 8 Norm= 1.81D-07 Max= 3.01D-08 Root I= 9 Norm= 1.08D-06 Max= 1.62D-07 Root I= 10 Norm= 4.14D-07 Max= 7.11D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 124, NOld= 122, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 13.621334576761 Root 2 = 15.760415092349 Root 3 = 19.951601432243 Root 4 = 19.951601432293 Root 5 = 22.675105866417 Root 6 = 27.011171121388 Root 7 = 27.542424421548 Root 8 = 27.542424421548 Root 9 = 31.384494085567 Root 10 = 33.580588472466 Norms of the Right Residuals Root I= 1 Norm= 4.42D-06 Max= 9.31D-07 Root I= 2 Norm= 4.22D-06 Max= 7.93D-07 Root I= 3 Norm= 1.78D-07 Max= 2.63D-08 Root I= 4 Norm= 1.79D-07 Max= 2.56D-08 Root I= 5 Norm= 5.60D-06 Max= 9.69D-07 Root I= 6 Norm= 2.61D-06 Max= 3.82D-07 Root I= 7 Norm= 1.98D-07 Max= 3.68D-08 Root I= 8 Norm= 2.04D-07 Max= 4.46D-08 Root I= 9 Norm= 1.08D-06 Max= 1.62D-07 Root I= 10 Norm= 4.14D-07 Max= 7.11D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 126, NOld= 124, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 13.621334576761 Root 2 = 15.760415092349 Root 3 = 19.951601432242 Root 4 = 19.951601432293 Root 5 = 22.675105866417 Root 6 = 27.011171121389 Root 7 = 27.542424421498 Root 8 = 27.542424421498 Root 9 = 31.384494085567 Root 10 = 33.580588472466 Norms of the Right Residuals Root I= 1 Norm= 4.42D-06 Max= 9.31D-07 Root I= 2 Norm= 4.22D-06 Max= 7.93D-07 Root I= 3 Norm= 1.78D-07 Max= 2.63D-08 Root I= 4 Norm= 1.79D-07 Max= 2.56D-08 Root I= 5 Norm= 5.60D-06 Max= 9.69D-07 Root I= 6 Norm= 2.61D-06 Max= 3.82D-07 Root I= 7 Norm= 1.73D-07 Max= 1.98D-08 Root I= 8 Norm= 1.78D-07 Max= 3.56D-08 Root I= 9 Norm= 1.08D-06 Max= 1.62D-07 Root I= 10 Norm= 4.14D-07 Max= 7.11D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.500574856707 13.621334576761 91.022055763555 2 0.579184622625 15.760415092349 78.668097772492 3 0.733207893231 19.951601432242 62.142474108187 4 0.733207893233 19.951601432293 62.142474108028 5 0.833294843903 22.675105866417 54.678548480618 6 0.992642316902 27.011171121389 45.901078107578 7 1.012165517296 27.542424421498 45.015713084874 8 1.012165517296 27.542424421498 45.015713084874 9 1.153358985580 31.384494085567 39.504918321757 10 1.234063972808 33.580588472466 36.921386188231 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 13.6213 eV 91.02 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.688229 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.688229 ---------------------------------------------- Excited State 2: Singlet-A 15.7604 eV 78.67 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.691689 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.691689 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 0.169783 ---------------------------------------------- Excited State 3: Singlet-A 19.9516 eV 62.14 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.687882 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.687882 ---------------------------------------------- Excited State 4: Singlet-A 19.9516 eV 62.14 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.677880 1 1 5 1 0.149455 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.677880 1 1 5 1 0.149455 ---------------------------------------------- Excited State 5: Singlet-A 22.6751 eV 54.68 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.691149 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.691149 ---------------------------------------------- Excited State 6: Singlet-A 27.0112 eV 45.90 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.617846 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.617846 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.298570 1 1 1 1 2 1 6 1 -0.208217 1 1 1 1 6 1 2 1 -0.208217 1 1 1 1 6 1 6 1 0.125421 ---------------------------------------------- Excited State 7: Singlet-A 27.5424 eV 45.02 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.305082 1 1 9 1 -0.601488 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.305082 1 1 9 1 -0.601488 ---------------------------------------------- Excited State 8: Singlet-A 27.5424 eV 45.02 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.577868 1 1 9 1 0.347750 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.577868 1 1 9 1 0.347750 ---------------------------------------------- Excited State 9: Singlet-A 31.3845 eV 39.50 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.296502 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.296502 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.704655 1 1 1 1 2 1 6 1 -0.360211 1 1 1 1 6 1 2 1 -0.360211 ---------------------------------------------- Excited State 10: Singlet-A 33.5806 eV 36.92 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 12 1 -0.127271 Beta Singles Amplitudes I SymI A SymA Value 1 1 12 1 -0.127271 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.508931 1 1 1 1 3 1 2 1 -0.508931 1 1 1 1 3 1 6 1 0.427763 1 1 1 1 3 1 12 1 0.111807 1 1 1 1 6 1 3 1 0.427763 1 1 1 1 12 1 3 1 0.111807 Total Energy, E(EOM-CCSD) = 0.614916844519E-01 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:17:19 2020, MaxMem= 33554432 cpu: 8.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 5 1.417295 Leave Link 108 at Fri Dec 4 12:17:19 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.750000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.750000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1782.9514677 1782.9514677 Leave Link 202 at Fri Dec 4 12:17:19 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7055696115 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:17:20 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.24D-05 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:17:20 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:17:20 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:17:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.18713441761770 Leave Link 401 at Fri Dec 4 12:17:21 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071947. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.13285349935065 DIIS: error= 7.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.13285349935065 IErMin= 1 ErrMin= 7.54D-03 ErrMax= 7.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-04 BMatP= 6.20D-04 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 3.096 Goal= None Shift= 0.000 GapD= 3.096 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.12D-04 MaxDP=1.92D-03 OVMax= 1.16D-02 Cycle 2 Pass 1 IDiag 1: E= -1.13331172731975 Delta-E= -0.000458227969 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.13331172731975 IErMin= 2 ErrMin= 1.01D-03 ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-06 BMatP= 6.20D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: -0.894D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.885D-01 0.109D+01 Gap= 0.734 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=3.99D-04 DE=-4.58D-04 OVMax= 2.12D-03 Cycle 3 Pass 1 IDiag 1: E= -1.13332166241538 Delta-E= -0.000009935096 Rises=F Damp=F DIIS: error= 7.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.13332166241538 IErMin= 3 ErrMin= 7.96D-05 ErrMax= 7.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-08 BMatP= 6.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-01-0.204D+00 0.119D+01 Coeff: 0.153D-01-0.204D+00 0.119D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=5.04D-06 MaxDP=9.43D-05 DE=-9.94D-06 OVMax= 3.19D-04 Cycle 4 Pass 1 IDiag 1: E= -1.13332183046975 Delta-E= -0.000000168054 Rises=F Damp=F DIIS: error= 7.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.13332183046975 IErMin= 4 ErrMin= 7.34D-06 ErrMax= 7.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-10 BMatP= 7.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02 0.301D-01-0.226D+00 0.120D+01 Coeff: -0.205D-02 0.301D-01-0.226D+00 0.120D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=9.27D-07 MaxDP=2.44D-05 DE=-1.68D-07 OVMax= 3.35D-05 Cycle 5 Pass 1 IDiag 1: E= -1.13332183217983 Delta-E= -0.000000001710 Rises=F Damp=F DIIS: error= 4.57D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.13332183217983 IErMin= 5 ErrMin= 4.57D-07 ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 7.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.257D-02 0.214D-01-0.154D+00 0.113D+01 Coeff: 0.167D-03-0.257D-02 0.214D-01-0.154D+00 0.113D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=8.53D-08 MaxDP=2.42D-06 DE=-1.71D-09 OVMax= 1.83D-06 Cycle 6 Pass 1 IDiag 1: E= -1.13332183218507 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.13332183218507 IErMin= 6 ErrMin= 2.22D-08 ErrMax= 2.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-15 BMatP= 2.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-04 0.184D-03-0.157D-02 0.119D-01-0.115D+00 0.111D+01 Coeff: -0.119D-04 0.184D-03-0.157D-02 0.119D-01-0.115D+00 0.111D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=3.70D-09 MaxDP=1.06D-07 DE=-5.24D-12 OVMax= 6.30D-08 SCF Done: E(RHF) = -1.13332183219 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0152 KE= 1.116336086366D+00 PE=-3.610464633128D+00 EE= 6.552371031232D-01 Leave Link 502 at Fri Dec 4 12:17:23 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.90320013D+02 Leave Link 801 at Fri Dec 4 12:17:23 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 3 was old state 4 New state 4 was old state 3 New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 13.261144509289180 Root 2 : 15.589846577147720 Root 3 : 19.786701943092430 Root 4 : 19.786701943092680 Root 5 : 22.034172623659670 Root 6 : 27.444743227158360 Root 7 : 27.572650405010070 Root 8 : 27.572650405010080 Root 9 : 35.630423333865630 Root 10 : 36.386603626177280 Root 11 : 43.093650752801410 Root 12 : 51.297495919293520 Root 13 : 51.297495919293740 Root 14 : 56.166412371870090 Root 15 : 56.166412371870240 Root 16 : 60.908515876315400 Root 17 : 64.226181626560080 Root 18 : 64.226181626561130 Root 19 : 71.894455293980070 Root 20 : 71.894455293980070 Root 21 : 72.901481509584170 Root 22 : 72.901481509584220 Root 23 : 76.131912577701730 Root 24 : 83.069974126055940 Root 25 : 92.510915926689560 Root 26 : 92.841029268870880 Root 27 : 92.841029268873560 Root 28 : 96.954676885224090 Root 29 : 118.120623866461800 Root 30 : 118.120623866463300 Root 31 : 125.076056150473700 Root 32 : 135.945798877721000 Root 33 : 135.945798877725500 Root 34 : 140.234601791638300 Root 35 : 155.503505192522000 Root 36 : 155.503505192522000 Root 37 : 168.764897175054300 Root 38 : 168.764897175054700 Root 39 : 183.713216910300700 Root 40 : 183.713216910301100 Iteration 2 Dimension 67 NMult 40 NNew 27 CISAX will form 27 AO SS matrices at one time. NMat= 27 NSing= 27 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.202296854793667 Root 4 not converged, maximum delta is 0.202296854793667 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.292308994208884 Root 8 not converged, maximum delta is 0.292308994208884 Root 9 not converged, maximum delta is 0.001224718233563 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 13.261113544941400 Change is -0.000030964347781 Root 2 : 15.589667949484550 Change is -0.000178627663164 Root 3 : 19.786587527800300 Change is -0.000114415292135 Root 4 : 19.786587527800520 Change is -0.000114415292163 Root 5 : 22.034016972822490 Change is -0.000155650837181 Root 6 : 27.444689881593640 Change is -0.000053345564720 Root 7 : 27.572631086426840 Change is -0.000019318583229 Root 8 : 27.572631086426940 Change is -0.000019318583145 Root 9 : 35.629705757033530 Change is -0.000717576832090 Root 10 : 36.386593228902650 Change is -0.000010397274620 Root 11 : 43.093174814227130 Change is -0.000475938574273 Root 12 : 51.296503460507820 Change is -0.000992458785915 Root 13 : 51.296503460507890 Change is -0.000992458785631 Root 14 : 56.165831285819100 Change is -0.000581086050999 Root 15 : 56.165831285819160 Change is -0.000581086051084 Root 16 : 60.907870332973250 Change is -0.000645543342146 Root 17 : 64.225920025296970 Change is -0.000261601263109 Root 18 : 64.225920025298020 Change is -0.000261601263097 Root 19 : 71.893364449026810 Change is -0.001090844953258 Root 20 : 71.893364449026930 Change is -0.001090844953137 Root 21 : 72.901012503094800 Change is -0.000469006489407 Root 22 : 72.901012503094800 Change is -0.000469006489371 Root 23 : 76.131539301348920 Change is -0.000373276352811 Root 24 : 83.066629633172060 Change is -0.003344492883873 Root 25 : 92.508570747111750 Change is -0.002345179577820 Root 26 : 92.840438412350840 Change is -0.000590856520047 Root 27 : 92.840438412353510 Change is -0.000590856520047 Root 28 : 96.953066200538760 Change is -0.001610684685323 Root 29 : 118.116742446800500 Change is -0.003881419661361 Root 30 : 118.116742446802000 Change is -0.003881419661336 Root 31 : 125.071427043153300 Change is -0.004629107320376 Root 32 : 135.943529957366800 Change is -0.002268920354193 Root 33 : 135.943529957371300 Change is -0.002268920354242 Root 34 : 140.232076671337400 Change is -0.002525120300950 Root 35 : 155.503505192521800 Change is -0.000000000000193 Root 36 : 155.503505192522000 Change is -0.000000000000024 Root 37 : 168.763741024837600 Change is -0.001156150216765 Root 38 : 168.763741024837900 Change is -0.001156150216813 Root 39 : 183.713216910300800 Change is -0.000000000000314 Root 40 : 183.713216910300800 Change is 0.000000000000145 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.2352 1.5258 0.4957 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.2945 1.1614 0.0000 1.4355 0.6959 4 1.1614 0.2945 0.0000 1.4355 0.6959 5 0.0000 0.0000 -0.7150 0.5112 0.2760 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0148 0.0002 0.0002 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.5064 0.2565 0.3509 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.1769 -0.6978 0.0000 0.5183 0.4752 4 -0.6978 -0.1769 0.0000 0.5183 0.4752 5 0.0000 0.0000 0.4599 0.2116 0.1742 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.0036 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.4945 0.1254 0.0000 4 0.1254 -0.4945 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 -0.1570 -0.0204 0.0000 8 -0.0204 0.1570 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.7178 0.0000 0.0000 0.0000 2 -0.6923 -0.6923 -0.6185 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.1254 -0.4945 4 0.0000 0.0000 0.0000 0.0000 -0.4945 -0.1254 5 0.0000 0.0000 0.6519 0.0000 0.0000 0.0000 6 -0.4100 -0.4100 1.5641 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.1512 1.1659 8 0.0000 0.0000 0.0000 0.0000 1.1659 0.1512 9 0.6351 0.6351 -0.0254 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.0050 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 102.9794 -102.9669 0.0000 0.0042 4 -102.9669 102.9794 0.0000 0.0042 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6256 0.6256 0.4171 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0521 -0.8104 0.0000 0.8625 0.5750 4 -0.8104 -0.0521 0.0000 0.8625 0.5750 5 0.0000 0.0000 -0.3289 0.3289 0.2192 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.0001 0.0001 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 13.2611 eV 93.49 nm f=0.4957 =0.000 1 -> 2 0.70361 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 15.5897 eV 79.53 nm f=0.0000 =0.000 1 -> 3 0.70676 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 19.7866 eV 62.66 nm f=0.6959 =0.000 1 -> 4 0.68578 1 -> 5 0.17182 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 19.7866 eV 62.66 nm f=0.6959 =0.000 1 -> 4 -0.17182 1 -> 5 0.68578 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 22.0340 eV 56.27 nm f=0.2760 =0.000 1 -> 6 0.70318 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 27.4447 eV 45.18 nm f=0.0000 =0.000 1 -> 7 0.70349 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 27.5726 eV 44.97 nm f=0.0000 =0.000 1 -> 8 0.65672 1 -> 9 0.26079 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 27.5726 eV 44.97 nm f=0.0000 =0.000 1 -> 8 -0.26079 1 -> 9 0.65672 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 35.6297 eV 34.80 nm f=0.0000 =0.000 1 -> 10 0.70355 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 36.3866 eV 34.07 nm f=0.0002 =0.000 1 -> 11 0.70647 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.203860922483 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:17:25 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.90320013D+02 Leave Link 801 at Fri Dec 4 12:17:25 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275767 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1048237942D-01 E2= -0.3321156970D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1005227526D+01 E2 = -0.3321156970D-01 EUMP2 = -0.11665334018810D+01 Leave Link 804 at Fri Dec 4 12:17:26 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.34813627D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 2.5805893D-02 conv= 1.00D-06. RLE energy= -0.0387883608 E3= -0.51256240D-02 EUMP3= -0.11716590259D+01 E4(DQ)= -0.14230049D-02 UMP4(DQ)= -0.11730820308D+01 E4(SDQ)= -0.15025764D-02 UMP4(SDQ)= -0.11731616023D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.37986559E-01 E(Corr)= -1.1713083909 NORM(A)= 0.10081463D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.7186987D-03 conv= 1.00D-06. RLE energy= -0.0404344855 DE(Corr)= -0.39906848E-01 E(CORR)= -1.1732286807 Delta=-1.92D-03 NORM(A)= 0.10091736D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1887853D-03 conv= 1.00D-06. RLE energy= -0.0404676216 DE(Corr)= -0.40426729E-01 E(CORR)= -1.1737485615 Delta=-5.20D-04 NORM(A)= 0.10092595D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9806800D-04 conv= 1.00D-06. RLE energy= -0.0404761003 DE(Corr)= -0.40471938E-01 E(CORR)= -1.1737937698 Delta=-4.52D-05 NORM(A)= 0.10092706D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1298016D-05 conv= 1.00D-06. RLE energy= -0.0404751090 DE(Corr)= -0.40475342E-01 E(CORR)= -1.1737971741 Delta=-3.40D-06 NORM(A)= 0.10092702D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.3255430D-06 conv= 1.00D-06. RLE energy= -0.0404751653 DE(Corr)= -0.40475131E-01 E(CORR)= -1.1737969630 Delta= 2.11D-07 NORM(A)= 0.10092701D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.7922627D-07 conv= 1.00D-06. RLE energy= -0.0404751395 DE(Corr)= -0.40475139E-01 E(CORR)= -1.1737969715 Delta=-8.49D-09 NORM(A)= 0.10092701D+01 CI/CC converged in 7 iterations to DelEn=-8.49D-09 Conv= 1.00D-08 ErrA1= 6.79D-07 Conv= 1.00D-06 Largest amplitude= 5.31D-02 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 14.338921086838 Root 2 = 16.651180309740 Root 3 = 20.854733459042 Root 4 = 20.854733459042 Root 5 = 23.129792468079 Root 6 = 28.525385587034 Root 7 = 28.646963745413 Root 8 = 28.646963745413 Root 9 = 36.708312191068 Root 10 = 37.461600320594 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.74D-01 Max= 1.07D-01 Root I= 2 Norm= 3.68D-01 Max= 1.81D-01 Root I= 3 Norm= 4.15D-01 Max= 9.77D-02 Root I= 4 Norm= 4.15D-01 Max= 9.77D-02 Root I= 5 Norm= 4.88D-01 Max= 1.09D-01 Root I= 6 Norm= 3.91D-01 Max= 1.34D-01 Root I= 7 Norm= 3.76D-01 Max= 8.76D-02 Root I= 8 Norm= 3.76D-01 Max= 8.46D-02 Root I= 9 Norm= 4.85D-01 Max= 1.36D-01 Root I= 10 Norm= 3.27D-01 Max= 9.66D-02 Root I= 11 Norm= 8.72D-01 Max= 5.53D-01 Root I= 12 Norm= 8.72D-01 Max= 5.53D-01 Root I= 13 Norm= 1.14D+00 Max= 8.83D-01 Root I= 14 Norm= 1.14D+00 Max= 8.53D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 13.219350589187 Root 2 = 15.543283534816 Root 3 = 19.646584011127 Root 4 = 19.646584011127 Root 5 = 22.032962318524 Root 6 = 26.867631474398 Root 7 = 27.146165182863 Root 8 = 27.146165182863 Root 9 = 35.061738019154 Root 10 = 36.286428120865 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.00D-01 Max= 2.04D-02 Root I= 2 Norm= 1.05D-01 Max= 2.92D-02 Root I= 3 Norm= 1.04D-01 Max= 2.32D-02 Root I= 4 Norm= 1.04D-01 Max= 2.29D-02 Root I= 5 Norm= 1.19D-01 Max= 1.57D-02 Root I= 6 Norm= 1.97D-01 Max= 3.72D-02 Root I= 7 Norm= 1.40D-01 Max= 4.47D-02 Root I= 8 Norm= 1.40D-01 Max= 4.86D-02 Root I= 9 Norm= 1.78D-01 Max= 3.53D-02 Root I= 10 Norm= 1.27D-01 Max= 2.76D-02 Root I= 11 Norm= 8.00D-01 Max= 7.45D-01 Root I= 12 Norm= 8.00D-01 Max= 7.28D-01 Root I= 13 Norm= 1.06D+00 Max= 8.14D-01 Root I= 14 Norm= 1.06D+00 Max= 9.68D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 13.167915189263 Root 2 = 15.492644610180 Root 3 = 19.598417286833 Root 4 = 19.598417286833 Root 5 = 21.987449498796 Root 6 = 26.351349899478 Root 7 = 26.950610397848 Root 8 = 26.950610397848 Root 9 = 34.185085502336 Root 10 = 35.526986583107 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.84D-02 Max= 3.99D-03 Root I= 2 Norm= 1.90D-02 Max= 6.12D-03 Root I= 3 Norm= 1.62D-02 Max= 3.27D-03 Root I= 4 Norm= 1.62D-02 Max= 3.57D-03 Root I= 5 Norm= 1.90D-02 Max= 4.08D-03 Root I= 6 Norm= 1.54D-01 Max= 3.02D-02 Root I= 7 Norm= 4.29D-02 Max= 1.19D-02 Root I= 8 Norm= 4.29D-02 Max= 1.28D-02 Root I= 9 Norm= 4.63D-01 Max= 1.00D-01 Root I= 10 Norm= 5.45D-01 Max= 1.27D-01 Root I= 11 Norm= 7.97D-01 Max= 7.39D-01 Root I= 12 Norm= 7.97D-01 Max= 5.96D-01 Root I= 13 Norm= 1.05D+00 Max= 7.88D-01 Root I= 14 Norm= 1.05D+00 Max= 9.38D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 13.165974829886 Root 2 = 15.491126528939 Root 3 = 19.597787896232 Root 4 = 19.597787896232 Root 5 = 21.986682642182 Root 6 = 26.132147141356 Root 7 = 26.941627337835 Root 8 = 26.941627337835 Root 9 = 30.257656330779 Root 10 = 34.503586946647 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.30D-03 Max= 7.53D-04 Root I= 2 Norm= 3.33D-03 Max= 7.79D-04 Root I= 3 Norm= 2.38D-03 Max= 2.66D-04 Root I= 4 Norm= 2.38D-03 Max= 3.46D-04 Root I= 5 Norm= 3.96D-03 Max= 7.93D-04 Root I= 6 Norm= 6.11D-02 Max= 1.12D-02 Root I= 7 Norm= 1.02D-02 Max= 2.28D-03 Root I= 8 Norm= 1.02D-02 Max= 2.03D-03 Root I= 9 Norm= 1.74D-01 Max= 3.03D-02 Root I= 10 Norm= 4.09D-01 Max= 9.74D-02 Root I= 11 Norm= 7.74D-01 Max= 6.12D-01 Root I= 12 Norm= 7.74D-01 Max= 7.43D-01 Root I= 13 Norm= 1.14D+00 Max= 1.00D+00 Root I= 14 Norm= 1.14D+00 Max= 9.14D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 13.165892434796 Root 2 = 15.491049070436 Root 3 = 19.597758336033 Root 4 = 19.597758336033 Root 5 = 21.986653959795 Root 6 = 26.115308756917 Root 7 = 26.940734782175 Root 8 = 26.940734782175 Root 9 = 30.014571402089 Root 10 = 32.198172096555 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.31D-04 Max= 7.46D-05 Root I= 2 Norm= 4.28D-04 Max= 7.70D-05 Root I= 3 Norm= 3.04D-04 Max= 4.30D-05 Root I= 4 Norm= 3.04D-04 Max= 5.43D-05 Root I= 5 Norm= 5.93D-04 Max= 8.49D-05 Root I= 6 Norm= 1.03D-02 Max= 1.90D-03 Root I= 7 Norm= 1.62D-03 Max= 4.70D-04 Root I= 8 Norm= 1.62D-03 Max= 4.92D-04 Root I= 9 Norm= 3.72D-02 Max= 8.66D-03 Root I= 10 Norm= 7.36D-02 Max= 1.92D-02 Root I= 11 Norm= 8.49D-01 Max= 7.05D-01 Root I= 12 Norm= 8.49D-01 Max= 7.89D-01 Root I= 13 Norm= 1.06D+00 Max= 9.50D-01 Root I= 14 Norm= 1.06D+00 Max= 8.48D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 13.165893834120 Root 2 = 15.491054511123 Root 3 = 19.597758907754 Root 4 = 19.597758907754 Root 5 = 21.986667232150 Root 6 = 26.114916575988 Root 7 = 26.940684264605 Root 8 = 26.940684264605 Root 9 = 30.002788970569 Root 10 = 32.111502188858 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.20D-05 Max= 1.08D-05 Root I= 2 Norm= 5.11D-05 Max= 1.27D-05 Root I= 3 Norm= 2.77D-05 Max= 5.74D-06 Root I= 4 Norm= 2.77D-05 Max= 5.85D-06 Root I= 5 Norm= 8.79D-05 Max= 1.42D-05 Root I= 6 Norm= 1.27D-03 Max= 1.76D-04 Root I= 7 Norm= 3.11D-04 Max= 4.21D-05 Root I= 8 Norm= 3.11D-04 Max= 4.02D-05 Root I= 9 Norm= 5.88D-03 Max= 1.20D-03 Root I= 10 Norm= 2.37D-02 Max= 5.99D-03 Root I= 11 Norm= 7.34D-01 Max= 7.06D-01 Root I= 12 Norm= 7.34D-01 Max= 6.70D-01 Root I= 13 Norm= 1.10D+00 Max= 7.17D-01 Root I= 14 Norm= 1.10D+00 Max= 9.72D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 13.165893600486 Root 2 = 15.491054316197 Root 3 = 19.597758822765 Root 4 = 19.597758822765 Root 5 = 21.986666995839 Root 6 = 26.114914467622 Root 7 = 26.940687379440 Root 8 = 26.940687379440 Root 9 = 30.002454376997 Root 10 = 32.108098003110 Norms of the Right Residuals Root I= 1 Norm= 6.07D-06 Max= 1.12D-06 Root I= 2 Norm= 5.26D-06 Max= 8.95D-07 Root I= 3 Norm= 3.39D-06 Max= 5.24D-07 Root I= 4 Norm= 3.40D-06 Max= 5.10D-07 Root I= 5 Norm= 9.82D-06 Max= 1.87D-06 Root I= 6 Norm= 1.67D-04 Max= 2.55D-05 Root I= 7 Norm= 3.60D-05 Max= 5.45D-06 Root I= 8 Norm= 3.60D-05 Max= 5.78D-06 Root I= 9 Norm= 7.68D-04 Max= 1.28D-04 Root I= 10 Norm= 3.33D-03 Max= 6.09D-04 New vectors created: 7 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 101, NOld= 94, NNew= 7 Right eigenvalues (eV) at iteration 8 Root 1 = 13.165893584472 Root 2 = 15.491054342730 Root 3 = 19.597758839767 Root 4 = 19.597758839819 Root 5 = 21.986667042297 Root 6 = 26.114924734381 Root 7 = 26.940687130922 Root 8 = 26.940687130922 Root 9 = 30.002503475099 Root 10 = 32.108772517643 Norms of the Right Residuals Root I= 1 Norm= 5.98D-06 Max= 1.12D-06 Root I= 2 Norm= 2.88D-06 Max= 4.71D-07 Root I= 3 Norm= 3.87D-07 Max= 4.11D-08 Root I= 4 Norm= 3.74D-07 Max= 4.02D-08 Root I= 5 Norm= 8.78D-06 Max= 1.87D-06 Root I= 6 Norm= 2.97D-05 Max= 4.71D-06 Root I= 7 Norm= 5.55D-06 Max= 9.25D-07 Root I= 8 Norm= 5.56D-06 Max= 9.58D-07 Root I= 9 Norm= 1.25D-04 Max= 2.16D-05 Root I= 10 Norm= 5.66D-04 Max= 1.37D-04 New vectors created: 7 Right Eigenvector. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 101, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 13.165893564913 Root 2 = 15.491054349860 Root 3 = 19.597758834460 Root 4 = 19.597758834460 Root 5 = 21.986667053698 Root 6 = 26.114925359568 Root 7 = 26.940687068991 Root 8 = 26.940687068991 Root 9 = 30.002506608329 Root 10 = 32.109188157964 Norms of the Right Residuals Root I= 1 Norm= 5.71D-06 Max= 1.10D-06 Root I= 2 Norm= 2.86D-06 Max= 4.76D-07 Root I= 3 Norm= 2.78D-07 Max= 3.66D-08 Root I= 4 Norm= 2.37D-07 Max= 3.05D-08 Root I= 5 Norm= 8.81D-06 Max= 1.88D-06 Root I= 6 Norm= 5.08D-06 Max= 9.41D-07 Root I= 7 Norm= 8.47D-07 Max= 1.56D-07 Root I= 8 Norm= 8.50D-07 Max= 1.24D-07 Root I= 9 Norm= 1.95D-05 Max= 3.33D-06 Root I= 10 Norm= 1.51D-04 Max= 2.31D-05 New vectors created: 6 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 108, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 13.165893555252 Root 2 = 15.491054351385 Root 3 = 19.597758833771 Root 4 = 19.597758834121 Root 5 = 21.986667033555 Root 6 = 26.114925376274 Root 7 = 26.940687077269 Root 8 = 26.940687077644 Root 9 = 30.002506918088 Root 10 = 32.109242123884 Norms of the Right Residuals Root I= 1 Norm= 5.75D-06 Max= 1.13D-06 Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 Root I= 3 Norm= 1.43D-07 Max= 1.93D-08 Root I= 4 Norm= 1.84D-07 Max= 2.82D-08 Root I= 5 Norm= 8.78D-06 Max= 1.92D-06 Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 Root I= 7 Norm= 2.64D-07 Max= 4.71D-08 Root I= 8 Norm= 2.21D-07 Max= 3.43D-08 Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 Root I= 10 Norm= 2.32D-05 Max= 3.14D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 114, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 13.165893541492 Root 2 = 15.491054351386 Root 3 = 19.597758833699 Root 4 = 19.597758833816 Root 5 = 21.986667039240 Root 6 = 26.114925376273 Root 7 = 26.940687078975 Root 8 = 26.940687079305 Root 9 = 30.002506918088 Root 10 = 32.109243717584 Norms of the Right Residuals Root I= 1 Norm= 5.50D-06 Max= 1.11D-06 Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 Root I= 3 Norm= 1.63D-07 Max= 2.39D-08 Root I= 4 Norm= 1.59D-07 Max= 3.01D-08 Root I= 5 Norm= 8.76D-06 Max= 1.90D-06 Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 Root I= 7 Norm= 2.01D-07 Max= 2.59D-08 Root I= 8 Norm= 2.14D-07 Max= 3.38D-08 Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 Root I= 10 Norm= 3.62D-06 Max= 8.93D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 118, NNew= 2 Right eigenvalues (eV) at iteration 12 Root 1 = 13.165893541492 Root 2 = 15.491054351385 Root 3 = 19.597758833779 Root 4 = 19.597758833811 Root 5 = 21.986667039239 Root 6 = 26.114925376274 Root 7 = 26.940687079047 Root 8 = 26.940687079300 Root 9 = 30.002506918088 Root 10 = 32.109243717584 Norms of the Right Residuals Root I= 1 Norm= 5.50D-06 Max= 1.11D-06 Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 Root I= 3 Norm= 1.97D-07 Max= 2.96D-08 Root I= 4 Norm= 1.97D-07 Max= 3.38D-08 Root I= 5 Norm= 8.76D-06 Max= 1.90D-06 Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 Root I= 7 Norm= 2.00D-07 Max= 2.82D-08 Root I= 8 Norm= 2.18D-07 Max= 3.54D-08 Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 Root I= 10 Norm= 3.62D-06 Max= 8.93D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 120, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 13.165893541492 Root 2 = 15.491054351386 Root 3 = 19.597758833701 Root 4 = 19.597758833800 Root 5 = 21.986667039239 Root 6 = 26.114925376274 Root 7 = 26.940687079053 Root 8 = 26.940687079473 Root 9 = 30.002506918088 Root 10 = 32.109243717584 Norms of the Right Residuals Root I= 1 Norm= 5.50D-06 Max= 1.11D-06 Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 Root I= 3 Norm= 1.47D-07 Max= 2.38D-08 Root I= 4 Norm= 1.36D-07 Max= 2.44D-08 Root I= 5 Norm= 8.76D-06 Max= 1.90D-06 Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 Root I= 7 Norm= 2.04D-07 Max= 2.69D-08 Root I= 8 Norm= 2.11D-07 Max= 3.67D-08 Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 Root I= 10 Norm= 3.62D-06 Max= 8.93D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 125, NOld= 123, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 13.165893541492 Root 2 = 15.491054351385 Root 3 = 19.597758833701 Root 4 = 19.597758833800 Root 5 = 21.986667039239 Root 6 = 26.114925376274 Root 7 = 26.940687079382 Root 8 = 26.940687079382 Root 9 = 30.002506918088 Root 10 = 32.109243717584 Norms of the Right Residuals Root I= 1 Norm= 5.50D-06 Max= 1.11D-06 Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 Root I= 3 Norm= 1.47D-07 Max= 2.38D-08 Root I= 4 Norm= 1.36D-07 Max= 2.44D-08 Root I= 5 Norm= 8.76D-06 Max= 1.90D-06 Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 Root I= 7 Norm= 2.33D-07 Max= 4.02D-08 Root I= 8 Norm= 1.93D-07 Max= 3.69D-08 Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 Root I= 10 Norm= 3.62D-06 Max= 8.93D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 127, NOld= 125, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 13.165893541492 Root 2 = 15.491054351385 Root 3 = 19.597758833701 Root 4 = 19.597758833800 Root 5 = 21.986667039240 Root 6 = 26.114925376273 Root 7 = 26.940687079388 Root 8 = 26.940687079388 Root 9 = 30.002506918088 Root 10 = 32.109243717584 Norms of the Right Residuals Root I= 1 Norm= 5.50D-06 Max= 1.11D-06 Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 Root I= 3 Norm= 1.47D-07 Max= 2.38D-08 Root I= 4 Norm= 1.36D-07 Max= 2.44D-08 Root I= 5 Norm= 8.76D-06 Max= 1.90D-06 Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 Root I= 7 Norm= 2.16D-07 Max= 3.12D-08 Root I= 8 Norm= 2.18D-07 Max= 3.67D-08 Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 Root I= 10 Norm= 3.62D-06 Max= 8.93D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 129, NOld= 127, NNew= 2 Right eigenvalues (eV) at iteration 16 Root 1 = 13.165893541492 Root 2 = 15.491054351385 Root 3 = 19.597758833701 Root 4 = 19.597758833800 Root 5 = 21.986667039239 Root 6 = 26.114925376274 Root 7 = 26.940687079324 Root 8 = 26.940687079500 Root 9 = 30.002506918088 Root 10 = 32.109243717584 Norms of the Right Residuals Root I= 1 Norm= 5.50D-06 Max= 1.11D-06 Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 Root I= 3 Norm= 1.47D-07 Max= 2.38D-08 Root I= 4 Norm= 1.36D-07 Max= 2.44D-08 Root I= 5 Norm= 8.76D-06 Max= 1.90D-06 Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 Root I= 7 Norm= 1.91D-07 Max= 2.95D-08 Root I= 8 Norm= 1.41D-07 Max= 2.61D-08 Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 Root I= 10 Norm= 3.62D-06 Max= 8.93D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 130, NOld= 129, NNew= 1 Right eigenvalues (eV) at iteration 17 Root 1 = 13.165893541492 Root 2 = 15.491054351385 Root 3 = 19.597758833701 Root 4 = 19.597758833800 Root 5 = 21.986667039239 Root 6 = 26.114925376274 Root 7 = 26.940687079371 Root 8 = 26.940687079505 Root 9 = 30.002506918088 Root 10 = 32.109243717584 Norms of the Right Residuals Root I= 1 Norm= 5.50D-06 Max= 1.11D-06 Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 Root I= 3 Norm= 1.47D-07 Max= 2.38D-08 Root I= 4 Norm= 1.36D-07 Max= 2.44D-08 Root I= 5 Norm= 8.76D-06 Max= 1.90D-06 Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 Root I= 7 Norm= 1.86D-07 Max= 3.03D-08 Root I= 8 Norm= 1.40D-07 Max= 2.50D-08 Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 Root I= 10 Norm= 3.62D-06 Max= 8.93D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.483837705903 13.165893541492 94.170735279962 2 0.569285797106 15.491054351385 80.035990275196 3 0.720204416438 19.597758833701 63.264472531824 4 0.720204416441 19.597758833800 63.264472531505 5 0.807995181427 21.986667039239 56.390624063541 6 0.959705890379 26.114925376274 47.476370602477 7 0.990052075907 26.940687079371 46.021167603010 8 0.990052075912 26.940687079505 46.021167602783 9 1.102571889468 30.002506918088 41.324609266985 10 1.179993045639 32.109243717584 38.613238179168 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 13.1659 eV 94.17 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.688905 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.688905 ---------------------------------------------- Excited State 2: Singlet-A 15.4911 eV 80.04 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.691665 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.691665 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 -0.170124 ---------------------------------------------- Excited State 3: Singlet-A 19.5978 eV 63.26 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.668036 1 1 5 1 -0.188791 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.668036 1 1 5 1 -0.188791 ---------------------------------------------- Excited State 4: Singlet-A 19.5978 eV 63.26 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.185848 1 1 5 1 0.668860 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.185848 1 1 5 1 0.668860 ---------------------------------------------- Excited State 5: Singlet-A 21.9867 eV 56.39 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.691485 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.691485 ---------------------------------------------- Excited State 6: Singlet-A 26.1149 eV 47.48 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.573777 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.573777 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.389583 1 1 1 1 2 1 6 1 0.253845 1 1 1 1 6 1 2 1 0.253845 1 1 1 1 6 1 6 1 -0.135806 ---------------------------------------------- Excited State 7: Singlet-A 26.9407 eV 46.02 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.667764 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.667764 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.154229 1 1 1 1 5 1 2 1 -0.154229 1 1 1 1 5 1 6 1 0.123524 1 1 1 1 6 1 5 1 0.123524 ---------------------------------------------- Excited State 8: Singlet-A 26.9407 eV 46.02 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.627608 1 1 9 1 0.229741 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.627608 1 1 9 1 0.229741 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 4 1 0.144335 1 1 1 1 4 1 2 1 0.144335 1 1 1 1 4 1 6 1 -0.115600 1 1 1 1 6 1 4 1 -0.115600 ---------------------------------------------- Excited State 9: Singlet-A 30.0025 eV 41.32 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.373558 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.373558 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.670300 1 1 1 1 2 1 6 1 -0.323959 1 1 1 1 6 1 2 1 -0.323959 ---------------------------------------------- Excited State 10: Singlet-A 32.1092 eV 38.61 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 12 1 0.122766 Beta Singles Amplitudes I SymI A SymA Value 1 1 12 1 0.122766 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.511499 1 1 1 1 3 1 2 1 0.511499 1 1 1 1 3 1 6 1 -0.425801 1 1 1 1 3 1 12 1 -0.106440 1 1 1 1 6 1 3 1 -0.425801 1 1 1 1 12 1 3 1 -0.106440 Total Energy, E(EOM-CCSD) = 0.619607416024E-02 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:18:43 2020, MaxMem= 33554432 cpu: 8.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 6 1.511781 Leave Link 108 at Fri Dec 4 12:18:43 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.800000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.800000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1567.0471884 1567.0471884 Leave Link 202 at Fri Dec 4 12:18:43 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.6614715107 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:18:43 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.57D-05 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:18:43 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:18:43 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:18:43 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.18395049349821 Leave Link 401 at Fri Dec 4 12:18:44 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071947. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.13034952018721 DIIS: error= 6.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.13034952018721 IErMin= 1 ErrMin= 6.87D-03 ErrMax= 6.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-04 BMatP= 5.07D-04 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.893 Goal= None Shift= 0.000 GapD= 2.893 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.09D-04 MaxDP=1.82D-03 OVMax= 1.10D-02 Cycle 2 Pass 1 IDiag 1: E= -1.13074964858914 Delta-E= -0.000400128402 Rises=F Damp=F DIIS: error= 9.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.13074964858914 IErMin= 2 ErrMin= 9.41D-04 ErrMax= 9.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-06 BMatP= 5.07D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.41D-03 Coeff-Com: -0.938D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.929D-01 0.109D+01 Gap= 0.714 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=3.66D-04 DE=-4.00D-04 OVMax= 2.07D-03 Cycle 3 Pass 1 IDiag 1: E= -1.13075886006132 Delta-E= -0.000009211472 Rises=F Damp=F DIIS: error= 7.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.13075886006132 IErMin= 3 ErrMin= 7.07D-05 ErrMax= 7.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-08 BMatP= 5.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-01-0.210D+00 0.119D+01 Coeff: 0.164D-01-0.210D+00 0.119D+01 Gap= 0.714 Goal= None Shift= 0.000 RMSDP=5.20D-06 MaxDP=1.06D-04 DE=-9.21D-06 OVMax= 3.13D-04 Cycle 4 Pass 1 IDiag 1: E= -1.13075901687237 Delta-E= -0.000000156811 Rises=F Damp=F DIIS: error= 6.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.13075901687237 IErMin= 4 ErrMin= 6.82D-06 ErrMax= 6.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-10 BMatP= 6.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.319D-01-0.231D+00 0.120D+01 Coeff: -0.228D-02 0.319D-01-0.231D+00 0.120D+01 Gap= 0.714 Goal= None Shift= 0.000 RMSDP=9.35D-07 MaxDP=2.53D-05 DE=-1.57D-07 OVMax= 3.21D-05 Cycle 5 Pass 1 IDiag 1: E= -1.13075901840778 Delta-E= -0.000000001535 Rises=F Damp=F DIIS: error= 4.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.13075901840778 IErMin= 5 ErrMin= 4.04D-07 ErrMax= 4.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-12 BMatP= 6.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-03-0.269D-02 0.215D-01-0.150D+00 0.113D+01 Coeff: 0.184D-03-0.269D-02 0.215D-01-0.150D+00 0.113D+01 Gap= 0.714 Goal= None Shift= 0.000 RMSDP=7.95D-08 MaxDP=2.29D-06 DE=-1.54D-09 OVMax= 1.63D-06 Cycle 6 Pass 1 IDiag 1: E= -1.13075901841194 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.13075901841194 IErMin= 6 ErrMin= 2.03D-08 ErrMax= 2.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-15 BMatP= 1.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04 0.173D-03-0.142D-02 0.105D-01-0.108D+00 0.110D+01 Coeff: -0.118D-04 0.173D-03-0.142D-02 0.105D-01-0.108D+00 0.110D+01 Gap= 0.714 Goal= None Shift= 0.000 RMSDP=3.28D-09 MaxDP=9.40D-08 DE=-4.16D-12 OVMax= 5.47D-08 SCF Done: E(RHF) = -1.13075901841 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0584 KE= 1.068394692642D+00 PE=-3.498738516147D+00 EE= 6.381132943561D-01 Leave Link 502 at Fri Dec 4 12:18:46 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.81823640D+02 Leave Link 801 at Fri Dec 4 12:18:46 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 3 was old state 4 New state 4 was old state 3 Excitation Energies [eV] at current iteration: Root 1 : 12.800469635863870 Root 2 : 15.311545596447550 Root 3 : 19.421116246111160 Root 4 : 19.421116246111330 Root 5 : 21.361789026488910 Root 6 : 26.885479805783640 Root 7 : 27.054848322250370 Root 8 : 27.054848322250590 Root 9 : 35.537280479223560 Root 10 : 35.905452506413570 Root 11 : 42.301031481585350 Root 12 : 50.990614758158900 Root 13 : 50.990614758158920 Root 14 : 55.733458755723060 Root 15 : 55.733458755723330 Root 16 : 60.047421297193860 Root 17 : 63.564939959183120 Root 18 : 63.564939959185470 Root 19 : 70.439125207782740 Root 20 : 70.439125207782780 Root 21 : 72.092214257296290 Root 22 : 72.092214257296310 Root 23 : 74.938999239412950 Root 24 : 83.107329341317550 Root 25 : 91.604198414903920 Root 26 : 91.604198414910610 Root 27 : 91.986820411475180 Root 28 : 96.313279998449690 Root 29 : 118.551965575547600 Root 30 : 118.551965575549300 Root 31 : 123.436566821529400 Root 32 : 134.001248398477900 Root 33 : 134.001248398492800 Root 34 : 137.755007476786800 Root 35 : 155.711953796300900 Root 36 : 155.711953796301600 Root 37 : 165.247580606676900 Root 38 : 165.247580606677100 Root 39 : 181.518404138425600 Root 40 : 181.518404138426500 Iteration 2 Dimension 67 NMult 40 NNew 27 CISAX will form 27 AO SS matrices at one time. NMat= 27 NSing= 27 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.320509076762970 Root 4 not converged, maximum delta is 0.320509076762970 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.186527493896048 Root 8 not converged, maximum delta is 0.186527493896048 Root 9 not converged, maximum delta is 0.001027868549153 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 12.800437837921000 Change is -0.000031797942872 Root 2 : 15.311395021017260 Change is -0.000150575430291 Root 3 : 19.421016350801760 Change is -0.000099895309394 Root 4 : 19.421016350801770 Change is -0.000099895309557 Root 5 : 21.361642799827830 Change is -0.000146226661078 Root 6 : 26.885437818197460 Change is -0.000041987586186 Root 7 : 27.054831114502710 Change is -0.000017207747659 Root 8 : 27.054831114502870 Change is -0.000017207747720 Root 9 : 35.536684715435470 Change is -0.000595763788090 Root 10 : 35.905436611155910 Change is -0.000015895257664 Root 11 : 42.300623451808700 Change is -0.000408029776647 Root 12 : 50.989690369045180 Change is -0.000924389113741 Root 13 : 50.989690369045490 Change is -0.000924389113409 Root 14 : 55.732926127020680 Change is -0.000532628702388 Root 15 : 55.732926127020770 Change is -0.000532628702557 Root 16 : 60.046858650128050 Change is -0.000562647065814 Root 17 : 63.564701516126470 Change is -0.000238443056655 Root 18 : 63.564701516128490 Change is -0.000238443056982 Root 19 : 70.438007284260080 Change is -0.001117923522658 Root 20 : 70.438007284260170 Change is -0.001117923522622 Root 21 : 72.091761928732580 Change is -0.000452328563707 Root 22 : 72.091761928732690 Change is -0.000452328563610 Root 23 : 74.938655292858900 Change is -0.000343946554043 Root 24 : 83.104525234408070 Change is -0.002804106909486 Root 25 : 91.603684424135310 Change is -0.000513990768605 Root 26 : 91.603684424142070 Change is -0.000513990768545 Root 27 : 91.984745834846660 Change is -0.002074576628515 Root 28 : 96.311747927110120 Change is -0.001532071339562 Root 29 : 118.548587985879900 Change is -0.003377589667772 Root 30 : 118.548587985881600 Change is -0.003377589667748 Root 31 : 123.432487978282500 Change is -0.004078843246883 Root 32 : 133.999189903108700 Change is -0.002058495369155 Root 33 : 133.999189903123600 Change is -0.002058495369276 Root 34 : 137.752722874659400 Change is -0.002284602127397 Root 35 : 155.711953796300900 Change is -0.000000000000024 Root 36 : 155.711953796301800 Change is 0.000000000000193 Root 37 : 165.246755760397800 Change is -0.000824846279182 Root 38 : 165.246755760397900 Change is -0.000824846279278 Root 39 : 181.518404138425800 Change is 0.000000000000193 Root 40 : 181.518404138426400 Change is -0.000000000000073 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.2977 1.6840 0.5281 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.3721 -1.1628 0.0000 1.4906 0.7092 4 1.1628 0.3721 0.0000 1.4906 0.7092 5 0.0000 0.0000 -0.7069 0.4996 0.2615 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0182 0.0003 0.0003 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.5069 0.2570 0.3642 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.2179 0.6809 0.0000 0.5111 0.4774 4 -0.6809 -0.2179 0.0000 0.5111 0.4774 5 0.0000 0.0000 0.4315 0.1862 0.1581 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.0020 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 -0.5147 -0.1647 0.0000 4 0.1647 -0.5147 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 -0.1785 0.0162 0.0000 8 0.0162 0.1785 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.7664 0.0000 0.0000 0.0000 2 -0.7063 -0.7063 -0.6286 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 -0.1647 0.5147 4 0.0000 0.0000 0.0000 0.0000 -0.5147 -0.1647 5 0.0000 0.0000 0.6523 0.0000 0.0000 0.0000 6 -0.4149 -0.4149 1.5960 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.1074 1.1867 8 0.0000 0.0000 0.0000 0.0000 1.1867 -0.1074 9 0.6223 0.6223 -0.0172 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 135.4414 -135.4426 0.0000 -0.0004 4 -135.4426 135.4414 0.0000 -0.0004 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6578 0.6578 0.4385 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0811 -0.7917 0.0000 0.8728 0.5819 4 -0.7917 -0.0811 0.0000 0.8728 0.5819 5 0.0000 0.0000 -0.3050 0.3050 0.2033 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 12.8004 eV 96.86 nm f=0.5281 =0.000 1 -> 2 0.70425 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 15.3114 eV 80.98 nm f=0.0000 =0.000 1 -> 3 0.70679 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 19.4210 eV 63.84 nm f=0.7092 =0.000 1 -> 4 -0.61866 1 -> 5 0.34219 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 19.4210 eV 63.84 nm f=0.7092 =0.000 1 -> 4 0.34219 1 -> 5 0.61866 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 21.3616 eV 58.04 nm f=0.2615 =0.000 1 -> 6 0.70387 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 26.8854 eV 46.12 nm f=0.0000 =0.000 1 -> 7 0.70393 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 27.0548 eV 45.83 nm f=0.0000 =0.000 1 -> 8 0.67783 1 -> 9 -0.19969 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 27.0548 eV 45.83 nm f=0.0000 =0.000 1 -> 8 0.19969 1 -> 9 0.67783 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 35.5367 eV 34.89 nm f=0.0000 =0.000 1 -> 10 0.70398 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.9054 eV 34.53 nm f=0.0003 =0.000 1 -> 11 0.70638 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.188741555144 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:18:48 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.81823640D+02 Leave Link 801 at Fri Dec 4 12:18:48 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275767 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1111057347D-01 E2= -0.3341250925D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1005539941D+01 E2 = -0.3341250925D-01 EUMP2 = -0.11641715276633D+01 Leave Link 804 at Fri Dec 4 12:18:48 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.37123214D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 2.7599454D-02 conv= 1.00D-06. RLE energy= -0.0392176690 E3= -0.53199954D-02 EUMP3= -0.11694915231D+01 E4(DQ)= -0.15370161D-02 UMP4(DQ)= -0.11710285392D+01 E4(SDQ)= -0.16327250D-02 UMP4(SDQ)= -0.11711242481D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.38358366E-01 E(Corr)= -1.1691173842 NORM(A)= 0.10087862D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.6109439D-03 conv= 1.00D-06. RLE energy= -0.0410534735 DE(Corr)= -0.40442404E-01 E(CORR)= -1.1712014220 Delta=-2.08D-03 NORM(A)= 0.10100221D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4009035D-03 conv= 1.00D-06. RLE energy= -0.0410958371 DE(Corr)= -0.41043856E-01 E(CORR)= -1.1718028748 Delta=-6.01D-04 NORM(A)= 0.10101365D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.3043677D-04 conv= 1.00D-06. RLE energy= -0.0411068070 DE(Corr)= -0.41101336E-01 E(CORR)= -1.1718603546 Delta=-5.75D-05 NORM(A)= 0.10101516D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4724603D-05 conv= 1.00D-06. RLE energy= -0.0411055628 DE(Corr)= -0.41105866E-01 E(CORR)= -1.1718648842 Delta=-4.53D-06 NORM(A)= 0.10101510D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.7445047D-06 conv= 1.00D-06. RLE energy= -0.0411056267 DE(Corr)= -0.41105588E-01 E(CORR)= -1.1718646068 Delta= 2.77D-07 NORM(A)= 0.10101510D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.5976661D-07 conv= 1.00D-06. RLE energy= -0.0411055987 DE(Corr)= -0.41105598E-01 E(CORR)= -1.1718646163 Delta=-9.56D-09 NORM(A)= 0.10101510D+01 CI/CC converged in 7 iterations to DelEn=-9.56D-09 Conv= 1.00D-08 ErrA1= 7.60D-07 Conv= 1.00D-06 Largest amplitude= 5.63D-02 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 13.894892233226 Root 2 = 16.386016945609 Root 3 = 20.503499040735 Root 4 = 20.503499040735 Root 5 = 22.476853073008 Root 6 = 27.982543644893 Root 7 = 28.144582361539 Root 8 = 28.144582361539 Root 9 = 36.631457013748 Root 10 = 36.996670373580 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.75D-01 Max= 1.03D-01 Root I= 2 Norm= 3.63D-01 Max= 1.76D-01 Root I= 3 Norm= 4.08D-01 Max= 1.09D-01 Root I= 4 Norm= 4.08D-01 Max= 1.10D-01 Root I= 5 Norm= 4.87D-01 Max= 1.07D-01 Root I= 6 Norm= 3.88D-01 Max= 1.30D-01 Root I= 7 Norm= 3.70D-01 Max= 1.02D-01 Root I= 8 Norm= 3.70D-01 Max= 9.93D-02 Root I= 9 Norm= 4.80D-01 Max= 1.27D-01 Root I= 10 Norm= 3.31D-01 Max= 9.04D-02 Root I= 11 Norm= 8.57D-01 Max= 6.31D-01 Root I= 12 Norm= 8.57D-01 Max= 6.31D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 12.787710500553 Root 2 = 15.298178179982 Root 3 = 19.320093728354 Root 4 = 19.320093728354 Root 5 = 21.379552311547 Root 6 = 26.219110309257 Root 7 = 26.635885479247 Root 8 = 26.635885479247 Root 9 = 34.820288328561 Root 10 = 35.719876672976 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.00D-01 Max= 1.93D-02 Root I= 2 Norm= 1.07D-01 Max= 2.89D-02 Root I= 3 Norm= 1.01D-01 Max= 1.89D-02 Root I= 4 Norm= 1.01D-01 Max= 2.39D-02 Root I= 5 Norm= 1.21D-01 Max= 1.65D-02 Root I= 6 Norm= 2.21D-01 Max= 4.24D-02 Root I= 7 Norm= 1.73D-01 Max= 2.94D-02 Root I= 8 Norm= 1.73D-01 Max= 3.52D-02 Root I= 9 Norm= 2.09D-01 Max= 4.08D-02 Root I= 10 Norm= 1.59D-01 Max= 3.71D-02 Root I= 11 Norm= 7.82D-01 Max= 5.86D-01 Root I= 12 Norm= 7.82D-01 Max= 7.47D-01 Root I= 13 Norm= 1.04D+00 Max= 6.92D-01 Root I= 14 Norm= 1.04D+00 Max= 8.89D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 36, NOld= 22, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 12.736240793414 Root 2 = 15.245964702956 Root 3 = 19.272476521528 Root 4 = 19.272476521528 Root 5 = 21.330957104083 Root 6 = 25.447594239894 Root 7 = 26.388602871210 Root 8 = 26.388602871210 Root 9 = 31.933459193854 Root 10 = 33.151217845727 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.78D-02 Max= 3.55D-03 Root I= 2 Norm= 2.04D-02 Max= 6.09D-03 Root I= 3 Norm= 1.56D-02 Max= 3.84D-03 Root I= 4 Norm= 1.56D-02 Max= 3.93D-03 Root I= 5 Norm= 2.33D-02 Max= 4.56D-03 Root I= 6 Norm= 1.90D-01 Max= 3.49D-02 Root I= 7 Norm= 8.03D-02 Max= 1.54D-02 Root I= 8 Norm= 8.03D-02 Max= 1.55D-02 Root I= 9 Norm= 5.19D-01 Max= 1.10D-01 Root I= 10 Norm= 4.44D-01 Max= 7.14D-02 Root I= 11 Norm= 7.57D-01 Max= 6.81D-01 Root I= 12 Norm= 7.57D-01 Max= 7.24D-01 Root I= 13 Norm= 9.89D-01 Max= 8.80D-01 Root I= 14 Norm= 9.89D-01 Max= 8.83D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 50, NOld= 36, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 12.734563512679 Root 2 = 15.244357412356 Root 3 = 19.271879064596 Root 4 = 19.271879064596 Root 5 = 21.329882656081 Root 6 = 25.140891667140 Root 7 = 26.350567962001 Root 8 = 26.350567962001 Root 9 = 29.062950602172 Root 10 = 30.889884464620 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.98D-03 Max= 6.08D-04 Root I= 2 Norm= 3.76D-03 Max= 7.88D-04 Root I= 3 Norm= 2.27D-03 Max= 2.72D-04 Root I= 4 Norm= 2.27D-03 Max= 2.74D-04 Root I= 5 Norm= 4.75D-03 Max= 8.82D-04 Root I= 6 Norm= 6.91D-02 Max= 1.28D-02 Root I= 7 Norm= 1.93D-02 Max= 4.12D-03 Root I= 8 Norm= 1.93D-02 Max= 3.39D-03 Root I= 9 Norm= 1.62D-01 Max= 4.22D-02 Root I= 10 Norm= 1.10D-01 Max= 2.05D-02 Root I= 11 Norm= 7.16D-01 Max= 6.54D-01 Root I= 12 Norm= 7.16D-01 Max= 6.81D-01 Root I= 13 Norm= 1.01D+00 Max= 7.15D-01 Root I= 14 Norm= 1.01D+00 Max= 8.52D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 64, NOld= 50, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 12.734497045608 Root 2 = 15.244269339764 Root 3 = 19.271850652845 Root 4 = 19.271850652845 Root 5 = 21.329778350446 Root 6 = 25.114821127732 Root 7 = 26.348511131563 Root 8 = 26.348511131563 Root 9 = 28.851936206954 Root 10 = 30.753342100303 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.23D-04 Max= 7.34D-05 Root I= 2 Norm= 5.12D-04 Max= 8.16D-05 Root I= 3 Norm= 2.99D-04 Max= 4.38D-05 Root I= 4 Norm= 2.99D-04 Max= 5.81D-05 Root I= 5 Norm= 7.56D-04 Max= 1.42D-04 Root I= 6 Norm= 1.29D-02 Max= 2.81D-03 Root I= 7 Norm= 3.04D-03 Max= 5.35D-04 Root I= 8 Norm= 3.04D-03 Max= 4.49D-04 Root I= 9 Norm= 4.16D-02 Max= 9.35D-03 Root I= 10 Norm= 2.66D-02 Max= 4.43D-03 Root I= 11 Norm= 8.34D-01 Max= 6.56D-01 Root I= 12 Norm= 8.34D-01 Max= 7.97D-01 Root I= 13 Norm= 1.10D+00 Max= 9.61D-01 Root I= 14 Norm= 1.10D+00 Max= 6.94D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 78, NOld= 64, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 12.734497721244 Root 2 = 15.244278337595 Root 3 = 19.271851932747 Root 4 = 19.271851932747 Root 5 = 21.329802978643 Root 6 = 25.114074162364 Root 7 = 26.348592956556 Root 8 = 26.348592956556 Root 9 = 28.837225922265 Root 10 = 30.747764171651 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.37D-05 Max= 9.02D-06 Root I= 2 Norm= 6.88D-05 Max= 1.06D-05 Root I= 3 Norm= 2.72D-05 Max= 6.14D-06 Root I= 4 Norm= 2.72D-05 Max= 6.01D-06 Root I= 5 Norm= 1.23D-04 Max= 1.93D-05 Root I= 6 Norm= 2.06D-03 Max= 3.33D-04 Root I= 7 Norm= 4.38D-04 Max= 9.85D-05 Root I= 8 Norm= 4.37D-04 Max= 1.23D-04 Root I= 9 Norm= 8.33D-03 Max= 1.31D-03 Root I= 10 Norm= 4.30D-03 Max= 6.47D-04 Root I= 11 Norm= 7.16D-01 Max= 6.90D-01 Root I= 12 Norm= 7.16D-01 Max= 6.84D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 90, NOld= 78, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 12.734497374812 Root 2 = 15.244277849938 Root 3 = 19.271851877049 Root 4 = 19.271851877049 Root 5 = 21.329802080904 Root 6 = 25.114081109198 Root 7 = 26.348576014188 Root 8 = 26.348576014188 Root 9 = 28.836910013854 Root 10 = 30.746218918002 Norms of the Right Residuals Root I= 1 Norm= 6.20D-06 Max= 1.07D-06 Root I= 2 Norm= 9.95D-06 Max= 1.59D-06 Root I= 3 Norm= 3.41D-06 Max= 5.70D-07 Root I= 4 Norm= 3.41D-06 Max= 4.90D-07 Root I= 5 Norm= 1.36D-05 Max= 2.55D-06 Root I= 6 Norm= 3.61D-04 Max= 5.69D-05 Root I= 7 Norm= 9.04D-05 Max= 1.17D-05 Root I= 8 Norm= 9.04D-05 Max= 1.56D-05 Root I= 9 Norm= 1.47D-03 Max= 2.24D-04 Root I= 10 Norm= 7.20D-04 Max= 1.38D-04 New vectors created: 8 Right Eigenvector. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 98, NOld= 90, NNew= 8 Right eigenvalues (eV) at iteration 8 Root 1 = 12.734497289477 Root 2 = 15.244277918752 Root 3 = 19.271851901123 Root 4 = 19.271851901123 Root 5 = 21.329801976853 Root 6 = 25.114116957231 Root 7 = 26.348576071532 Root 8 = 26.348576071532 Root 9 = 28.837039380173 Root 10 = 30.745895346467 Norms of the Right Residuals Root I= 1 Norm= 3.33D-06 Max= 6.11D-07 Root I= 2 Norm= 4.74D-06 Max= 8.59D-07 Root I= 3 Norm= 3.51D-07 Max= 3.81D-08 Root I= 4 Norm= 3.38D-07 Max= 3.65D-08 Root I= 5 Norm= 1.79D-06 Max= 3.17D-07 Root I= 6 Norm= 4.82D-05 Max= 1.00D-05 Root I= 7 Norm= 1.36D-05 Max= 2.08D-06 Root I= 8 Norm= 1.40D-05 Max= 1.96D-06 Root I= 9 Norm= 2.32D-04 Max= 3.74D-05 Root I= 10 Norm= 1.66D-04 Max= 3.40D-05 New vectors created: 7 Right Eigenvector. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 105, NOld= 98, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 12.734497317524 Root 2 = 15.244277924803 Root 3 = 19.271851897882 Root 4 = 19.271851897917 Root 5 = 21.329801926871 Root 6 = 25.114118212569 Root 7 = 26.348576095962 Root 8 = 26.348576096214 Root 9 = 28.837043938983 Root 10 = 30.745809361839 Norms of the Right Residuals Root I= 1 Norm= 3.23D-06 Max= 5.31D-07 Root I= 2 Norm= 4.73D-06 Max= 7.79D-07 Root I= 3 Norm= 4.38D-07 Max= 6.76D-08 Root I= 4 Norm= 4.63D-07 Max= 6.07D-08 Root I= 5 Norm= 1.23D-06 Max= 1.82D-07 Root I= 6 Norm= 5.74D-06 Max= 8.20D-07 Root I= 7 Norm= 2.57D-06 Max= 3.90D-07 Root I= 8 Norm= 2.57D-06 Max= 3.20D-07 Root I= 9 Norm= 3.65D-05 Max= 6.19D-06 Root I= 10 Norm= 2.82D-05 Max= 4.44D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 105, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 12.734497316213 Root 2 = 15.244277924777 Root 3 = 19.271851897420 Root 4 = 19.271851897737 Root 5 = 21.329801923783 Root 6 = 25.114118262233 Root 7 = 26.348576092614 Root 8 = 26.348576092926 Root 9 = 28.837044996035 Root 10 = 30.745805678716 Norms of the Right Residuals Root I= 1 Norm= 3.23D-06 Max= 5.21D-07 Root I= 2 Norm= 4.73D-06 Max= 7.78D-07 Root I= 3 Norm= 8.19D-08 Max= 1.05D-08 Root I= 4 Norm= 1.71D-07 Max= 2.20D-08 Root I= 5 Norm= 1.21D-06 Max= 1.88D-07 Root I= 6 Norm= 3.18D-06 Max= 4.47D-07 Root I= 7 Norm= 3.88D-07 Max= 6.14D-08 Root I= 8 Norm= 2.98D-07 Max= 4.85D-08 Root I= 9 Norm= 7.00D-06 Max= 1.31D-06 Root I= 10 Norm= 2.68D-06 Max= 3.86D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 12.734497315007 Root 2 = 15.244277924777 Root 3 = 19.271851897222 Root 4 = 19.271851897403 Root 5 = 21.329801923538 Root 6 = 25.114118262232 Root 7 = 26.348576094295 Root 8 = 26.348576095012 Root 9 = 28.837044996035 Root 10 = 30.745805551164 Norms of the Right Residuals Root I= 1 Norm= 3.22D-06 Max= 5.52D-07 Root I= 2 Norm= 4.73D-06 Max= 7.78D-07 Root I= 3 Norm= 1.74D-07 Max= 2.67D-08 Root I= 4 Norm= 9.54D-08 Max= 1.32D-08 Root I= 5 Norm= 1.21D-06 Max= 1.88D-07 Root I= 6 Norm= 3.18D-06 Max= 4.47D-07 Root I= 7 Norm= 1.99D-07 Max= 2.47D-08 Root I= 8 Norm= 1.53D-07 Max= 2.89D-08 Root I= 9 Norm= 7.00D-06 Max= 1.31D-06 Root I= 10 Norm= 3.01D-07 Max= 4.08D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 115, NNew= 2 Right eigenvalues (eV) at iteration 12 Root 1 = 12.734497315007 Root 2 = 15.244277924777 Root 3 = 19.271851897222 Root 4 = 19.271851897403 Root 5 = 21.329801923539 Root 6 = 25.114118262232 Root 7 = 26.348576094517 Root 8 = 26.348576095407 Root 9 = 28.837044996035 Root 10 = 30.745805551164 Norms of the Right Residuals Root I= 1 Norm= 3.22D-06 Max= 5.52D-07 Root I= 2 Norm= 4.73D-06 Max= 7.78D-07 Root I= 3 Norm= 1.74D-07 Max= 2.67D-08 Root I= 4 Norm= 9.53D-08 Max= 1.32D-08 Root I= 5 Norm= 1.21D-06 Max= 1.88D-07 Root I= 6 Norm= 3.18D-06 Max= 4.47D-07 Root I= 7 Norm= 1.67D-07 Max= 2.45D-08 Root I= 8 Norm= 1.38D-07 Max= 2.76D-08 Root I= 9 Norm= 7.00D-06 Max= 1.31D-06 Root I= 10 Norm= 3.01D-07 Max= 4.08D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 117, NNew= 1 Right eigenvalues (eV) at iteration 13 Root 1 = 12.734497315007 Root 2 = 15.244277924777 Root 3 = 19.271851897222 Root 4 = 19.271851897403 Root 5 = 21.329801923539 Root 6 = 25.114118262232 Root 7 = 26.348576094817 Root 8 = 26.348576095410 Root 9 = 28.837044996035 Root 10 = 30.745805551164 Norms of the Right Residuals Root I= 1 Norm= 3.22D-06 Max= 5.52D-07 Root I= 2 Norm= 4.73D-06 Max= 7.78D-07 Root I= 3 Norm= 1.74D-07 Max= 2.67D-08 Root I= 4 Norm= 9.53D-08 Max= 1.32D-08 Root I= 5 Norm= 1.21D-06 Max= 1.88D-07 Root I= 6 Norm= 3.18D-06 Max= 4.47D-07 Root I= 7 Norm= 1.61D-07 Max= 2.45D-08 Root I= 8 Norm= 1.38D-07 Max= 2.74D-08 Root I= 9 Norm= 7.00D-06 Max= 1.31D-06 Root I= 10 Norm= 3.01D-07 Max= 4.08D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.467984185600 12.734497315007 97.360880822432 2 0.560216929905 15.244277924777 81.331623677945 3 0.708227556380 19.271851897222 64.334340157456 4 0.708227556386 19.271851897403 64.334340156852 5 0.783855831548 21.329801923539 58.127209988376 6 0.922926904085 25.114118262232 49.368321932469 7 0.968292396664 26.348576094817 47.055365381353 8 0.968292396686 26.348576095410 47.055365380294 9 1.059741950056 28.837044996035 42.994761619662 10 1.129887612802 30.745805551164 40.325561591053 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 12.7345 eV 97.36 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.689615 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.689615 ---------------------------------------------- Excited State 2: Singlet-A 15.2443 eV 81.33 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.691595 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.691595 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 -0.170086 ---------------------------------------------- Excited State 3: Singlet-A 19.2719 eV 64.33 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.338498 1 1 5 1 -0.606094 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.338498 1 1 5 1 -0.606094 ---------------------------------------------- Excited State 4: Singlet-A 19.2719 eV 64.33 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.692052 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.692052 ---------------------------------------------- Excited State 5: Singlet-A 21.3298 eV 58.13 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.691435 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.691435 ---------------------------------------------- Excited State 6: Singlet-A 25.1141 eV 49.37 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.514050 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.514050 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.485816 1 1 1 1 2 1 6 1 -0.296285 1 1 1 1 6 1 2 1 -0.296285 1 1 1 1 6 1 6 1 0.140269 ---------------------------------------------- Excited State 7: Singlet-A 26.3486 eV 47.06 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.397209 1 1 9 1 0.527937 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.397209 1 1 9 1 0.527937 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 4 1 0.130801 1 1 1 1 2 1 5 1 -0.120531 1 1 1 1 4 1 2 1 0.130801 1 1 1 1 5 1 2 1 -0.120531 ---------------------------------------------- Excited State 8: Singlet-A 26.3486 eV 47.06 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.642033 1 1 9 1 -0.155840 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.642033 1 1 9 1 -0.155840 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 4 1 0.162456 1 1 1 1 4 1 2 1 0.162456 1 1 1 1 4 1 6 1 -0.123305 1 1 1 1 6 1 4 1 -0.123305 ---------------------------------------------- Excited State 9: Singlet-A 28.8370 eV 42.99 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.450988 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.450988 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.619358 1 1 1 1 2 1 6 1 0.276185 1 1 1 1 6 1 2 1 0.276185 ---------------------------------------------- Excited State 10: Singlet-A 30.7458 eV 40.33 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 12 1 0.117325 Beta Singles Amplitudes I SymI A SymA Value 1 1 12 1 0.117325 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.515711 1 1 1 1 3 1 2 1 0.515711 1 1 1 1 3 1 6 1 -0.422031 1 1 1 1 3 1 12 1 -0.100144 1 1 1 1 6 1 3 1 -0.422031 1 1 1 1 12 1 3 1 -0.100144 Total Energy, E(EOM-CCSD) = -0.419770035125E-01 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:19:43 2020, MaxMem= 33554432 cpu: 7.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 7 1.606267 Leave Link 108 at Fri Dec 4 12:19:43 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.850000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.850000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1388.1110042 1388.1110042 Leave Link 202 at Fri Dec 4 12:19:43 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.6225614219 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:19:43 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 6.46D-05 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:19:44 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:19:44 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:19:44 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.17882863648366 Leave Link 401 at Fri Dec 4 12:19:44 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071947. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.12546159778951 DIIS: error= 6.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.12546159778951 IErMin= 1 ErrMin= 6.30D-03 ErrMax= 6.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-04 BMatP= 4.16D-04 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.725 Goal= None Shift= 0.000 GapD= 2.725 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.05D-04 MaxDP=1.66D-03 OVMax= 1.04D-02 Cycle 2 Pass 1 IDiag 1: E= -1.12581114523899 Delta-E= -0.000349547449 Rises=F Damp=F DIIS: error= 8.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.12581114523899 IErMin= 2 ErrMin= 8.83D-04 ErrMax= 8.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-06 BMatP= 4.16D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.83D-03 Coeff-Com: -0.980D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.972D-01 0.110D+01 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=3.35D-04 DE=-3.50D-04 OVMax= 2.02D-03 Cycle 3 Pass 1 IDiag 1: E= -1.12581965955886 Delta-E= -0.000008514320 Rises=F Damp=F DIIS: error= 6.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.12581965955886 IErMin= 3 ErrMin= 6.45D-05 ErrMax= 6.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-08 BMatP= 4.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-01-0.215D+00 0.120D+01 Coeff: 0.175D-01-0.215D+00 0.120D+01 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=1.16D-04 DE=-8.51D-06 OVMax= 3.06D-04 Cycle 4 Pass 1 IDiag 1: E= -1.12581980551525 Delta-E= -0.000000145956 Rises=F Damp=F DIIS: error= 6.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.12581980551525 IErMin= 4 ErrMin= 6.29D-06 ErrMax= 6.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-10 BMatP= 5.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-02 0.332D-01-0.235D+00 0.120D+01 Coeff: -0.247D-02 0.332D-01-0.235D+00 0.120D+01 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=9.39D-07 MaxDP=2.60D-05 DE=-1.46D-07 OVMax= 3.07D-05 Cycle 5 Pass 1 IDiag 1: E= -1.12581980689684 Delta-E= -0.000000001382 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.12581980689684 IErMin= 5 ErrMin= 3.49D-07 ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 5.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03-0.282D-02 0.218D-01-0.148D+00 0.113D+01 Coeff: 0.201D-03-0.282D-02 0.218D-01-0.148D+00 0.113D+01 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=7.42D-08 MaxDP=2.16D-06 DE=-1.38D-09 OVMax= 1.46D-06 Cycle 6 Pass 1 IDiag 1: E= -1.12581980690017 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.73D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.12581980690017 IErMin= 6 ErrMin= 1.73D-08 ErrMax= 1.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-15 BMatP= 1.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.165D-03-0.131D-02 0.950D-02-0.102D+00 0.109D+01 Coeff: -0.117D-04 0.165D-03-0.131D-02 0.950D-02-0.102D+00 0.109D+01 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=2.85D-09 MaxDP=8.14D-08 DE=-3.33D-12 OVMax= 4.65D-08 SCF Done: E(RHF) = -1.12581980690 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0980 KE= 1.025314163586D+00 PE=-3.395677621357D+00 EE= 6.219822290000D-01 Leave Link 502 at Fri Dec 4 12:19:45 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.68491016D+02 Leave Link 801 at Fri Dec 4 12:19:45 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 New state 9 was old state 10 New state 10 was old state 9 Excitation Energies [eV] at current iteration: Root 1 : 12.361658889078860 Root 2 : 15.053977730803100 Root 3 : 19.081529897584130 Root 4 : 19.081529897584250 Root 5 : 20.724734988644060 Root 6 : 26.331281738342660 Root 7 : 26.558186035570940 Root 8 : 26.558186035571120 Root 9 : 35.396765727087320 Root 10 : 35.457008248569030 Root 11 : 41.600220145191020 Root 12 : 50.727471737393730 Root 13 : 50.727471737393810 Root 14 : 55.366223366166550 Root 15 : 55.366223366166560 Root 16 : 59.088033598429880 Root 17 : 62.894074842485910 Root 18 : 62.894074842486050 Root 19 : 68.971475424152540 Root 20 : 68.971475424152670 Root 21 : 71.244449643843040 Root 22 : 71.244449643843150 Root 23 : 73.803577294239700 Root 24 : 83.095956275825150 Root 25 : 90.609932711930000 Root 26 : 90.609932711931800 Root 27 : 91.426971133601740 Root 28 : 95.597199205364400 Root 29 : 119.027048569753400 Root 30 : 119.027048569753400 Root 31 : 121.796000834291800 Root 32 : 132.403924946297800 Root 33 : 132.403924946298100 Root 34 : 135.162210197914500 Root 35 : 156.143561614692700 Root 36 : 156.143561614693500 Root 37 : 162.049529187389300 Root 38 : 162.049529187389300 Root 39 : 179.427113844477800 Root 40 : 179.427113844478200 Iteration 2 Dimension 67 NMult 40 NNew 27 CISAX will form 27 AO SS matrices at one time. NMat= 27 NSing= 27 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.078300277549237 Root 4 not converged, maximum delta is 0.078300277549238 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.197016916101074 Root 8 not converged, maximum delta is 0.197016916101074 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 12.361624954143450 Change is -0.000033934935408 Root 2 : 15.053850382755470 Change is -0.000127348047637 Root 3 : 19.081442590265980 Change is -0.000087307318148 Root 4 : 19.081442590266130 Change is -0.000087307318124 Root 5 : 20.724591068514600 Change is -0.000143920129456 Root 6 : 26.331247614663080 Change is -0.000034123679580 Root 7 : 26.558170399546720 Change is -0.000015636024215 Root 8 : 26.558170399546920 Change is -0.000015636024194 Root 9 : 35.396743516278990 Change is -0.000022210808337 Root 10 : 35.456511117877650 Change is -0.000497130691387 Root 11 : 41.599850019425070 Change is -0.000370125765943 Root 12 : 50.726602499668150 Change is -0.000869237725591 Root 13 : 50.726602499668320 Change is -0.000869237725488 Root 14 : 55.365734726932060 Change is -0.000488639234488 Root 15 : 55.365734726932080 Change is -0.000488639234488 Root 16 : 59.087538268178420 Change is -0.000495330251463 Root 17 : 62.893858096010830 Change is -0.000216746475221 Root 18 : 62.893858096010990 Change is -0.000216746474919 Root 19 : 68.970347759043730 Change is -0.001127665108810 Root 20 : 68.970347759043790 Change is -0.001127665108883 Root 21 : 71.244011844490640 Change is -0.000437799352386 Root 22 : 71.244011844490800 Change is -0.000437799352350 Root 23 : 73.803241003203570 Change is -0.000336291036133 Root 24 : 83.093601635534450 Change is -0.002354640290686 Root 25 : 90.609479236570830 Change is -0.000453475359164 Root 26 : 90.609479236572770 Change is -0.000453475359043 Root 27 : 91.425049059434230 Change is -0.001922074167510 Root 28 : 95.595727626998650 Change is -0.001471578365750 Root 29 : 119.024116460940200 Change is -0.002932108813273 Root 30 : 119.024116460940200 Change is -0.002932108813152 Root 31 : 121.792413649717200 Change is -0.003587184574565 Root 32 : 132.402066161330900 Change is -0.001858784966924 Root 33 : 132.402066161331200 Change is -0.001858784966876 Root 34 : 135.160120309934500 Change is -0.002089887980073 Root 35 : 156.143561614692900 Change is 0.000000000000193 Root 36 : 156.143561614693200 Change is -0.000000000000363 Root 37 : 162.048941280610900 Change is -0.000587906778337 Root 38 : 162.048941280610900 Change is -0.000587906778313 Root 39 : 179.427113844477700 Change is -0.000000000000121 Root 40 : 179.427113844478400 Change is 0.000000000000121 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.3608 1.8517 0.5608 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.2350 0.1363 0.0000 1.5437 0.7217 4 -0.1363 1.2350 0.0000 1.5437 0.7217 5 0.0000 0.0000 -0.6957 0.4840 0.2458 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0162 0.0003 0.0002 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.5063 0.2563 0.3762 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.7055 -0.0778 0.0000 0.5037 0.4789 4 0.0778 -0.7055 0.0000 0.5037 0.4789 5 0.0000 0.0000 0.4022 0.1618 0.1416 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0053 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0625 -0.5666 0.0000 4 0.5666 0.0625 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 -0.1474 -0.1370 0.0000 8 -0.1370 0.1474 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.8133 0.0000 0.0000 0.0000 2 -0.7199 -0.7199 -0.6381 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 -0.5666 -0.0625 4 0.0000 0.0000 0.0000 0.0000 0.0625 -0.5666 5 0.0000 0.0000 0.6461 0.0000 0.0000 0.0000 6 -0.4174 -0.4174 1.6270 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.8213 0.8838 8 0.0000 0.0000 0.0000 0.0000 0.8838 0.8213 9 0.0000 0.0000 0.0085 0.0000 0.0000 0.0000 10 0.6092 0.6092 -0.0110 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -54.5995 54.5995 0.0000 0.0000 4 54.5995 -54.5995 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6890 0.6890 0.4593 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.8712 -0.0106 0.0000 0.8818 0.5879 4 -0.0106 -0.8712 0.0000 0.8818 0.5879 5 0.0000 0.0000 -0.2798 0.2798 0.1866 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0001 -0.0001 -0.0001 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 12.3616 eV 100.30 nm f=0.5608 =0.000 1 -> 2 0.70485 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 15.0539 eV 82.36 nm f=0.0000 =0.000 1 -> 3 0.70682 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 19.0814 eV 64.98 nm f=0.7217 =0.000 1 -> 4 0.70697 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 19.0814 eV 64.98 nm f=0.7217 =0.000 1 -> 5 0.70697 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 20.7246 eV 59.82 nm f=0.2458 =0.000 1 -> 6 0.70452 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 26.3312 eV 47.09 nm f=0.0000 =0.000 1 -> 7 0.70428 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 26.5582 eV 46.68 nm f=0.0000 =0.000 1 -> 8 0.66666 1 -> 9 -0.23435 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 26.5582 eV 46.68 nm f=0.0000 =0.000 1 -> 8 0.23435 1 -> 9 0.66666 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 35.3967 eV 35.03 nm f=0.0002 =0.000 1 -> 10 0.70629 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.4565 eV 34.97 nm f=0.0000 =0.000 1 -> 11 0.70432 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.177183057624 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:19:50 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.68491016D+02 Leave Link 801 at Fri Dec 4 12:19:50 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275767 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1179096607D-01 E2= -0.3365880600D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1005878206D+01 E2 = -0.3365880600D-01 EUMP2 = -0.11594786129015D+01 Leave Link 804 at Fri Dec 4 12:19:50 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.39686984D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 2.9543311D-02 conv= 1.00D-06. RLE energy= -0.0397188835 E3= -0.55357096D-02 EUMP3= -0.11650143225D+01 E4(DQ)= -0.16639737D-02 UMP4(DQ)= -0.11666782962D+01 E4(SDQ)= -0.17783660D-02 UMP4(SDQ)= -0.11667926885D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.38794272E-01 E(Corr)= -1.1646140793 NORM(A)= 0.10094984D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.6030590D-03 conv= 1.00D-06. RLE energy= -0.0417712508 DE(Corr)= -0.41061953E-01 E(CORR)= -1.1668817598 Delta=-2.27D-03 NORM(A)= 0.10109894D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6311486D-03 conv= 1.00D-06. RLE energy= -0.0418245608 DE(Corr)= -0.41759268E-01 E(CORR)= -1.1675790750 Delta=-6.97D-04 NORM(A)= 0.10111402D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.6525596D-04 conv= 1.00D-06. RLE energy= -0.0418386369 DE(Corr)= -0.41831522E-01 E(CORR)= -1.1676513289 Delta=-7.23D-05 NORM(A)= 0.10111606D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8439398D-05 conv= 1.00D-06. RLE energy= -0.0418370845 DE(Corr)= -0.41837478E-01 E(CORR)= -1.1676572844 Delta=-5.96D-06 NORM(A)= 0.10111599D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.1432035D-06 conv= 1.00D-06. RLE energy= -0.0418371547 DE(Corr)= -0.41837114E-01 E(CORR)= -1.1676569210 Delta= 3.63D-07 NORM(A)= 0.10111598D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.1694858D-07 conv= 1.00D-06. RLE energy= -0.0418371260 DE(Corr)= -0.41837124E-01 E(CORR)= -1.1676569313 Delta=-1.03D-08 NORM(A)= 0.10111598D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6539091D-07 conv= 1.00D-06. RLE energy= -0.0418371237 DE(Corr)= -0.41837123E-01 E(CORR)= -1.1676569300 Delta= 1.25D-09 NORM(A)= 0.10111598D+01 CI/CC converged in 8 iterations to DelEn= 1.25D-09 Conv= 1.00D-08 ErrA1= 1.65D-07 Conv= 1.00D-06 Largest amplitude= 5.91D-02 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 13.475871359135 Root 2 = 16.144215544112 Root 3 = 20.180916562695 Root 4 = 20.180916562695 Root 5 = 21.862317079384 Root 6 = 27.447643830378 Root 7 = 27.666141044313 Root 8 = 27.666141044313 Root 9 = 36.507232568794 Root 10 = 36.570252463891 Norms of the Right Residuals Root I= 1 Norm= 3.77D-01 Max= 9.94D-02 Root I= 2 Norm= 3.58D-01 Max= 1.70D-01 Root I= 3 Norm= 4.01D-01 Max= 1.25D-01 Root I= 4 Norm= 4.01D-01 Max= 1.25D-01 Root I= 5 Norm= 4.87D-01 Max= 1.06D-01 Root I= 6 Norm= 3.86D-01 Max= 1.27D-01 Root I= 7 Norm= 3.61D-01 Max= 9.52D-02 Root I= 8 Norm= 3.60D-01 Max= 9.51D-02 Root I= 9 Norm= 3.36D-01 Max= 8.52D-02 Root I= 10 Norm= 4.76D-01 Max= 1.17D-01 New vectors created: 10 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 20, NOld= 10, NNew= 10 Right eigenvalues (eV) at iteration 2 Root 1 = 12.378474620887 Root 2 = 15.073898727273 Root 3 = 19.037682084509 Root 4 = 19.037682084509 Root 5 = 20.758113523939 Root 6 = 25.543784750125 Root 7 = 26.115727500985 Root 8 = 26.115727500985 Root 9 = 34.446938804375 Root 10 = 35.059117544794 Norms of the Right Residuals Root I= 1 Norm= 1.01D-01 Max= 2.00D-02 Root I= 2 Norm= 1.12D-01 Max= 2.83D-02 Root I= 3 Norm= 1.18D-01 Max= 2.17D-02 Root I= 4 Norm= 1.22D-01 Max= 2.26D-02 Root I= 5 Norm= 1.24D-01 Max= 1.53D-02 Root I= 6 Norm= 2.52D-01 Max= 4.90D-02 Root I= 7 Norm= 1.76D-01 Max= 3.41D-02 Root I= 8 Norm= 1.76D-01 Max= 3.37D-02 Root I= 9 Norm= 2.82D-01 Max= 5.86D-02 Root I= 10 Norm= 2.08D-01 Max= 5.19D-02 New vectors created: 10 Right Eigenvector. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 30, NOld= 20, NNew= 10 Right eigenvalues (eV) at iteration 3 Root 1 = 12.327251830411 Root 2 = 15.019093678554 Root 3 = 18.974066857570 Root 4 = 18.974066857570 Root 5 = 20.703398405554 Root 6 = 24.329837252084 Root 7 = 25.817591720025 Root 8 = 25.817591720025 Root 9 = 29.051148158868 Root 10 = 31.048948131873 Norms of the Right Residuals Root I= 1 Norm= 1.74D-02 Max= 3.43D-03 Root I= 2 Norm= 2.18D-02 Max= 5.77D-03 Root I= 3 Norm= 2.91D-02 Max= 4.55D-03 Root I= 4 Norm= 3.03D-02 Max= 6.04D-03 Root I= 5 Norm= 2.85D-02 Max= 4.91D-03 Root I= 6 Norm= 2.09D-01 Max= 2.82D-02 Root I= 7 Norm= 9.23D-02 Max= 1.49D-02 Root I= 8 Norm= 9.23D-02 Max= 1.49D-02 Root I= 9 Norm= 3.95D-01 Max= 5.76D-02 Root I= 10 Norm= 3.81D-01 Max= 5.69D-02 New vectors created: 10 Right Eigenvector. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 40, NOld= 30, NNew= 10 Right eigenvalues (eV) at iteration 4 Root 1 = 12.325720927369 Root 2 = 15.017405189541 Root 3 = 18.971861723278 Root 4 = 18.971861723278 Root 5 = 20.701704996108 Root 6 = 24.037824790076 Root 7 = 25.767133182961 Root 8 = 25.767133182962 Root 9 = 27.960793857094 Root 10 = 29.591907023047 Norms of the Right Residuals Root I= 1 Norm= 2.89D-03 Max= 5.39D-04 Root I= 2 Norm= 4.02D-03 Max= 9.80D-04 Root I= 3 Norm= 4.50D-03 Max= 6.71D-04 Root I= 4 Norm= 4.56D-03 Max= 6.74D-04 Root I= 5 Norm= 5.81D-03 Max= 1.04D-03 Root I= 6 Norm= 5.72D-02 Max= 1.11D-02 Root I= 7 Norm= 2.95D-02 Max= 4.12D-03 Root I= 8 Norm= 2.95D-02 Max= 4.23D-03 Root I= 9 Norm= 1.08D-01 Max= 2.76D-02 Root I= 10 Norm= 9.40D-02 Max= 1.67D-02 New vectors created: 10 Right Eigenvector. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 50, NOld= 40, NNew= 10 Right eigenvalues (eV) at iteration 5 Root 1 = 12.325659495317 Root 2 = 15.017317199098 Root 3 = 18.971677108038 Root 4 = 18.971677108038 Root 5 = 20.701526141940 Root 6 = 24.017434641079 Root 7 = 25.762622643546 Root 8 = 25.762622643547 Root 9 = 27.871866063302 Root 10 = 29.490892528433 Norms of the Right Residuals Root I= 1 Norm= 4.04D-04 Max= 6.98D-05 Root I= 2 Norm= 5.87D-04 Max= 9.23D-05 Root I= 3 Norm= 6.99D-04 Max= 9.76D-05 Root I= 4 Norm= 7.02D-04 Max= 9.87D-05 Root I= 5 Norm= 9.73D-04 Max= 1.93D-04 Root I= 6 Norm= 1.15D-02 Max= 2.33D-03 Root I= 7 Norm= 5.83D-03 Max= 7.94D-04 Root I= 8 Norm= 5.83D-03 Max= 8.08D-04 Root I= 9 Norm= 2.67D-02 Max= 7.32D-03 Root I= 10 Norm= 2.13D-02 Max= 3.90D-03 New vectors created: 10 Right Eigenvector. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 60, NOld= 50, NNew= 10 Right eigenvalues (eV) at iteration 6 Root 1 = 12.325660108908 Root 2 = 15.017328776624 Root 3 = 18.971672030585 Root 4 = 18.971672030585 Root 5 = 20.701557288274 Root 6 = 24.017556216027 Root 7 = 25.762777685229 Root 8 = 25.762777685229 Root 9 = 27.867331623431 Root 10 = 29.487140951080 Norms of the Right Residuals Root I= 1 Norm= 5.02D-05 Max= 7.94D-06 Root I= 2 Norm= 8.57D-05 Max= 1.26D-05 Root I= 3 Norm= 1.70D-04 Max= 2.54D-05 Root I= 4 Norm= 1.70D-04 Max= 2.76D-05 Root I= 5 Norm= 1.58D-04 Max= 2.43D-05 Root I= 6 Norm= 2.61D-03 Max= 5.06D-04 Root I= 7 Norm= 1.11D-03 Max= 1.48D-04 Root I= 8 Norm= 1.11D-03 Max= 1.44D-04 Root I= 9 Norm= 6.86D-03 Max= 1.50D-03 Root I= 10 Norm= 3.76D-03 Max= 5.65D-04 New vectors created: 10 Right Eigenvector. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 60, NNew= 10 Right eigenvalues (eV) at iteration 7 Root 1 = 12.325659871193 Root 2 = 15.017327940936 Root 3 = 18.971670852954 Root 4 = 18.971670852954 Root 5 = 20.701556119871 Root 6 = 24.017574371300 Root 7 = 25.762787729431 Root 8 = 25.762787729501 Root 9 = 27.867255291140 Root 10 = 29.485813864453 Norms of the Right Residuals Root I= 1 Norm= 5.84D-06 Max= 9.95D-07 Root I= 2 Norm= 1.10D-05 Max= 1.90D-06 Root I= 3 Norm= 2.94D-05 Max= 4.20D-06 Root I= 4 Norm= 2.95D-05 Max= 4.39D-06 Root I= 5 Norm= 1.71D-05 Max= 2.84D-06 Root I= 6 Norm= 4.24D-04 Max= 6.51D-05 Root I= 7 Norm= 3.07D-04 Max= 4.73D-05 Root I= 8 Norm= 3.07D-04 Max= 4.53D-05 Root I= 9 Norm= 1.37D-03 Max= 2.10D-04 Root I= 10 Norm= 6.29D-04 Max= 1.21D-04 New vectors created: 9 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 79, NOld= 70, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 12.325659796655 Root 2 = 15.017327872619 Root 3 = 18.971670898765 Root 4 = 18.971670898765 Root 5 = 20.701555886994 Root 6 = 24.017594753826 Root 7 = 25.762789555614 Root 8 = 25.762789555621 Root 9 = 27.867309921556 Root 10 = 29.485533950174 Norms of the Right Residuals Root I= 1 Norm= 3.17D-06 Max= 5.62D-07 Root I= 2 Norm= 1.29D-06 Max= 2.74D-07 Root I= 3 Norm= 4.40D-06 Max= 7.69D-07 Root I= 4 Norm= 4.42D-06 Max= 8.49D-07 Root I= 5 Norm= 2.36D-06 Max= 3.97D-07 Root I= 6 Norm= 5.21D-05 Max= 1.39D-05 Root I= 7 Norm= 6.77D-05 Max= 8.06D-06 Root I= 8 Norm= 6.73D-05 Max= 9.87D-06 Root I= 9 Norm= 1.92D-04 Max= 4.20D-05 Root I= 10 Norm= 1.33D-04 Max= 2.42D-05 New vectors created: 7 Right Eigenvector. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 86, NOld= 79, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 12.325659822749 Root 2 = 15.017327882041 Root 3 = 18.971670912701 Root 4 = 18.971670912840 Root 5 = 20.701555801837 Root 6 = 24.017594645363 Root 7 = 25.762788725809 Root 8 = 25.762788725809 Root 9 = 27.867310410884 Root 10 = 29.485473496340 Norms of the Right Residuals Root I= 1 Norm= 3.08D-06 Max= 4.88D-07 Root I= 2 Norm= 3.80D-07 Max= 4.84D-08 Root I= 3 Norm= 5.35D-07 Max= 5.90D-08 Root I= 4 Norm= 5.61D-07 Max= 5.17D-08 Root I= 5 Norm= 1.44D-06 Max= 1.97D-07 Root I= 6 Norm= 5.97D-06 Max= 8.53D-07 Root I= 7 Norm= 8.50D-06 Max= 1.39D-06 Root I= 8 Norm= 8.11D-06 Max= 1.41D-06 Root I= 9 Norm= 3.17D-05 Max= 4.74D-06 Root I= 10 Norm= 2.35D-05 Max= 3.98D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 86, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 12.325659816212 Root 2 = 15.017327882002 Root 3 = 18.971670907315 Root 4 = 18.971670907315 Root 5 = 20.701555793962 Root 6 = 24.017594615460 Root 7 = 25.762788351527 Root 8 = 25.762788351527 Root 9 = 27.867310839788 Root 10 = 29.485470853748 Norms of the Right Residuals Root I= 1 Norm= 3.07D-06 Max= 4.42D-07 Root I= 2 Norm= 3.83D-07 Max= 5.00D-08 Root I= 3 Norm= 1.88D-07 Max= 2.56D-08 Root I= 4 Norm= 1.94D-07 Max= 2.51D-08 Root I= 5 Norm= 1.40D-06 Max= 2.09D-07 Root I= 6 Norm= 3.56D-06 Max= 5.35D-07 Root I= 7 Norm= 1.26D-06 Max= 1.69D-07 Root I= 8 Norm= 1.28D-06 Max= 2.22D-07 Root I= 9 Norm= 5.35D-06 Max= 1.06D-06 Root I= 10 Norm= 2.18D-06 Max= 3.27D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 96, NOld= 92, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 12.325659816212 Root 2 = 15.017327882002 Root 3 = 18.971670907133 Root 4 = 18.971670907133 Root 5 = 20.701555793962 Root 6 = 24.017594615460 Root 7 = 25.762788326277 Root 8 = 25.762788327211 Root 9 = 27.867310839788 Root 10 = 29.485470853748 Norms of the Right Residuals Root I= 1 Norm= 3.07D-06 Max= 4.42D-07 Root I= 2 Norm= 3.83D-07 Max= 5.00D-08 Root I= 3 Norm= 1.68D-07 Max= 2.86D-08 Root I= 4 Norm= 1.97D-07 Max= 2.76D-08 Root I= 5 Norm= 1.40D-06 Max= 2.09D-07 Root I= 6 Norm= 3.56D-06 Max= 5.35D-07 Root I= 7 Norm= 2.01D-07 Max= 2.52D-08 Root I= 8 Norm= 2.91D-07 Max= 3.91D-08 Root I= 9 Norm= 5.35D-06 Max= 1.06D-06 Root I= 10 Norm= 2.18D-06 Max= 3.27D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 100, NOld= 96, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 12.325659816212 Root 2 = 15.017327882002 Root 3 = 18.971670907110 Root 4 = 18.971670907110 Root 5 = 20.701555793962 Root 6 = 24.017594615460 Root 7 = 25.762788326027 Root 8 = 25.762788326027 Root 9 = 27.867310839788 Root 10 = 29.485470853748 Norms of the Right Residuals Root I= 1 Norm= 3.07D-06 Max= 4.42D-07 Root I= 2 Norm= 3.83D-07 Max= 5.00D-08 Root I= 3 Norm= 1.63D-07 Max= 2.10D-08 Root I= 4 Norm= 1.78D-07 Max= 2.61D-08 Root I= 5 Norm= 1.40D-06 Max= 2.09D-07 Root I= 6 Norm= 3.56D-06 Max= 5.35D-07 Root I= 7 Norm= 1.64D-07 Max= 2.22D-08 Root I= 8 Norm= 2.09D-07 Max= 3.80D-08 Root I= 9 Norm= 5.35D-06 Max= 1.06D-06 Root I= 10 Norm= 2.18D-06 Max= 3.27D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 102, NOld= 100, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 12.325659816212 Root 2 = 15.017327882002 Root 3 = 18.971670907110 Root 4 = 18.971670907110 Root 5 = 20.701555793962 Root 6 = 24.017594615460 Root 7 = 25.762788325279 Root 8 = 25.762788326289 Root 9 = 27.867310839788 Root 10 = 29.485470853748 Norms of the Right Residuals Root I= 1 Norm= 3.07D-06 Max= 4.42D-07 Root I= 2 Norm= 3.83D-07 Max= 5.00D-08 Root I= 3 Norm= 1.81D-07 Max= 3.16D-08 Root I= 4 Norm= 1.63D-07 Max= 2.40D-08 Root I= 5 Norm= 1.40D-06 Max= 2.09D-07 Root I= 6 Norm= 3.56D-06 Max= 5.35D-07 Root I= 7 Norm= 1.45D-07 Max= 2.27D-08 Root I= 8 Norm= 1.79D-07 Max= 2.25D-08 Root I= 9 Norm= 5.35D-06 Max= 1.06D-06 Root I= 10 Norm= 2.18D-06 Max= 3.27D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 102, NNew= 4 Right eigenvalues (eV) at iteration 14 Root 1 = 12.325659816212 Root 2 = 15.017327882002 Root 3 = 18.971670907078 Root 4 = 18.971670907078 Root 5 = 20.701555793962 Root 6 = 24.017594615460 Root 7 = 25.762788325607 Root 8 = 25.762788326346 Root 9 = 27.867310839788 Root 10 = 29.485470853749 Norms of the Right Residuals Root I= 1 Norm= 3.07D-06 Max= 4.42D-07 Root I= 2 Norm= 3.83D-07 Max= 5.00D-08 Root I= 3 Norm= 1.57D-07 Max= 2.44D-08 Root I= 4 Norm= 1.74D-07 Max= 2.75D-08 Root I= 5 Norm= 1.40D-06 Max= 2.09D-07 Root I= 6 Norm= 3.56D-06 Max= 5.35D-07 Root I= 7 Norm= 1.59D-07 Max= 2.50D-08 Root I= 8 Norm= 1.80D-07 Max= 2.25D-08 Root I= 9 Norm= 5.35D-06 Max= 1.06D-06 Root I= 10 Norm= 2.18D-06 Max= 3.27D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 106, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 12.325659816212 Root 2 = 15.017327882002 Root 3 = 18.971670907078 Root 4 = 18.971670907078 Root 5 = 20.701555793962 Root 6 = 24.017594615460 Root 7 = 25.762788325096 Root 8 = 25.762788326005 Root 9 = 27.867310839788 Root 10 = 29.485470853748 Norms of the Right Residuals Root I= 1 Norm= 3.07D-06 Max= 4.42D-07 Root I= 2 Norm= 3.83D-07 Max= 5.00D-08 Root I= 3 Norm= 1.89D-07 Max= 2.88D-08 Root I= 4 Norm= 1.74D-07 Max= 2.92D-08 Root I= 5 Norm= 1.40D-06 Max= 2.09D-07 Root I= 6 Norm= 3.56D-06 Max= 5.35D-07 Root I= 7 Norm= 1.28D-07 Max= 2.07D-08 Root I= 8 Norm= 1.69D-07 Max= 2.52D-08 Root I= 9 Norm= 5.35D-06 Max= 1.06D-06 Root I= 10 Norm= 2.18D-06 Max= 3.27D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 108, NNew= 3 Right eigenvalues (eV) at iteration 16 Root 1 = 12.325659816212 Root 2 = 15.017327882002 Root 3 = 18.971670907071 Root 4 = 18.971670907071 Root 5 = 20.701555793962 Root 6 = 24.017594615460 Root 7 = 25.762788325003 Root 8 = 25.762788325426 Root 9 = 27.867310839788 Root 10 = 29.485470853748 Norms of the Right Residuals Root I= 1 Norm= 3.07D-06 Max= 4.42D-07 Root I= 2 Norm= 3.83D-07 Max= 5.00D-08 Root I= 3 Norm= 1.54D-07 Max= 1.97D-08 Root I= 4 Norm= 1.63D-07 Max= 2.60D-08 Root I= 5 Norm= 1.40D-06 Max= 2.09D-07 Root I= 6 Norm= 3.56D-06 Max= 5.35D-07 Root I= 7 Norm= 1.38D-07 Max= 1.76D-08 Root I= 8 Norm= 1.71D-07 Max= 2.78D-08 Root I= 9 Norm= 5.35D-06 Max= 1.06D-06 Root I= 10 Norm= 2.18D-06 Max= 3.27D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.452959683322 12.325659816212 100.590304609026 2 0.551876668934 15.017327882002 82.560751497337 3 0.697196107495 18.971670907071 65.352276111743 4 0.697196107495 18.971670907071 65.352276111743 5 0.760768210103 20.701555793962 59.891241400400 6 0.882630399784 24.017594615460 51.622233419742 7 0.946765091297 25.762788325003 48.125298386927 8 0.946765091313 25.762788325426 48.125298386137 9 1.024104873999 27.867310839788 44.490904865129 10 1.083571162897 29.485470853748 42.049247969272 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 12.3257 eV 100.59 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.690325 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.690325 ---------------------------------------------- Excited State 2: Singlet-A 15.0173 eV 82.56 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.691457 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.691457 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 -0.169664 ---------------------------------------------- Excited State 3: Singlet-A 18.9717 eV 65.35 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.364861 1 1 5 1 0.590571 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.364861 1 1 5 1 0.590571 ---------------------------------------------- Excited State 4: Singlet-A 18.9717 eV 65.35 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.658386 1 1 5 1 -0.220058 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.658386 1 1 5 1 -0.220058 ---------------------------------------------- Excited State 5: Singlet-A 20.7016 eV 59.89 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.690860 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.690860 ---------------------------------------------- Excited State 6: Singlet-A 24.0176 eV 51.62 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.449207 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.449207 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.570735 1 1 1 1 2 1 6 1 0.326797 1 1 1 1 6 1 2 1 0.326797 1 1 1 1 6 1 6 1 -0.137240 ---------------------------------------------- Excited State 7: Singlet-A 25.7628 eV 48.13 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.213990 1 1 9 1 -0.615116 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.213990 1 1 9 1 -0.615116 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 4 1 0.203270 1 1 1 1 4 1 2 1 0.203270 1 1 1 1 4 1 6 1 -0.146031 1 1 1 1 6 1 4 1 -0.146031 ---------------------------------------------- Excited State 8: Singlet-A 25.7628 eV 48.13 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.526591 1 1 9 1 0.383226 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.526591 1 1 9 1 0.383226 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.191961 1 1 1 1 5 1 2 1 -0.191961 1 1 1 1 5 1 6 1 0.137907 1 1 1 1 6 1 5 1 0.137907 ---------------------------------------------- Excited State 9: Singlet-A 27.8673 eV 44.49 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.514429 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.514429 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.561340 1 1 1 1 2 1 6 1 0.224504 1 1 1 1 6 1 2 1 0.224504 ---------------------------------------------- Excited State 10: Singlet-A 29.4855 eV 42.05 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 12 1 0.111505 Beta Singles Amplitudes I SymI A SymA Value 1 1 12 1 0.111505 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.521081 1 1 1 1 3 1 2 1 0.521081 1 1 1 1 3 1 6 1 -0.416403 1 1 1 1 6 1 3 1 -0.416403 Total Energy, E(EOM-CCSD) = -0.840857671010E-01 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:20:51 2020, MaxMem= 33554432 cpu: 7.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 8 1.700754 Leave Link 108 at Fri Dec 4 12:20:51 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.900000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.900000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1238.1607414 1238.1607414 Leave Link 202 at Fri Dec 4 12:20:52 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.5879746762 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:20:52 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 9.11D-05 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:20:53 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:20:53 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:20:53 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.17233996398345 Leave Link 401 at Fri Dec 4 12:20:53 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071947. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.11884053631071 DIIS: error= 5.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.11884053631071 IErMin= 1 ErrMin= 5.82D-03 ErrMax= 5.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-04 BMatP= 3.43D-04 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.581 Goal= None Shift= 0.000 GapD= 2.581 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.02D-04 MaxDP=1.48D-03 OVMax= 9.92D-03 Cycle 2 Pass 1 IDiag 1: E= -1.11914621301031 Delta-E= -0.000305676700 Rises=F Damp=F DIIS: error= 8.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.11914621301031 IErMin= 2 ErrMin= 8.32D-04 ErrMax= 8.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-06 BMatP= 3.43D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.32D-03 Coeff-Com: -0.102D+00 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.101D+00 0.110D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=3.29D-04 DE=-3.06D-04 OVMax= 1.97D-03 Cycle 3 Pass 1 IDiag 1: E= -1.11915406798295 Delta-E= -0.000007854973 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.11915406798295 IErMin= 3 ErrMin= 6.07D-05 ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-08 BMatP= 4.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-01-0.219D+00 0.120D+01 Coeff: 0.183D-01-0.219D+00 0.120D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=1.26D-04 DE=-7.85D-06 OVMax= 2.99D-04 Cycle 4 Pass 1 IDiag 1: E= -1.11915420397792 Delta-E= -0.000000135995 Rises=F Damp=F DIIS: error= 5.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.11915420397792 IErMin= 4 ErrMin= 5.83D-06 ErrMax= 5.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 5.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-02 0.339D-01-0.236D+00 0.120D+01 Coeff: -0.261D-02 0.339D-01-0.236D+00 0.120D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=9.42D-07 MaxDP=2.65D-05 DE=-1.36D-07 OVMax= 2.95D-05 Cycle 5 Pass 1 IDiag 1: E= -1.11915420523410 Delta-E= -0.000000001256 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.11915420523410 IErMin= 5 ErrMin= 3.01D-07 ErrMax= 3.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 5.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-03-0.290D-02 0.220D-01-0.147D+00 0.113D+01 Coeff: 0.213D-03-0.290D-02 0.220D-01-0.147D+00 0.113D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=7.00D-08 MaxDP=2.05D-06 DE=-1.26D-09 OVMax= 1.33D-06 Cycle 6 Pass 1 IDiag 1: E= -1.11915420523686 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.11915420523686 IErMin= 6 ErrMin= 1.49D-08 ErrMax= 1.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-15 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.160D-03-0.125D-02 0.896D-02-0.975D-01 0.109D+01 Coeff: -0.117D-04 0.160D-03-0.125D-02 0.896D-02-0.975D-01 0.109D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=2.50D-09 MaxDP=7.02D-08 DE=-2.76D-12 OVMax= 3.98D-08 SCF Done: E(RHF) = -1.11915420524 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.1344 KE= 9.865344415907D-01 PE=-3.300432859979D+00 EE= 6.067695369399D-01 Leave Link 502 at Fri Dec 4 12:20:55 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.53213746D+02 Leave Link 801 at Fri Dec 4 12:20:55 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 9 was old state 10 New state 10 was old state 9 Excitation Energies [eV] at current iteration: Root 1 : 11.943228932389530 Root 2 : 14.815275150020420 Root 3 : 18.765731616390690 Root 4 : 18.765731616390700 Root 5 : 20.121602706086210 Root 6 : 25.779211883970830 Root 7 : 26.079420417378480 Root 8 : 26.079420417378490 Root 9 : 34.880210607723980 Root 10 : 35.391042519797310 Root 11 : 40.966484903934000 Root 12 : 50.501312748127550 Root 13 : 50.501312748128210 Root 14 : 55.061281145084290 Root 15 : 55.061281145084370 Root 16 : 58.011583846948670 Root 17 : 62.204766095925360 Root 18 : 62.204766095926020 Root 19 : 67.533914637489640 Root 20 : 67.533914637489960 Root 21 : 70.380090919473190 Root 22 : 70.380090919473450 Root 23 : 72.750346542549320 Root 24 : 83.041413825382880 Root 25 : 89.708748472056660 Root 26 : 89.708748472057270 Root 27 : 90.835347509058180 Root 28 : 94.661659485006410 Root 29 : 119.505727185228800 Root 30 : 119.505727185231500 Root 31 : 120.289172805288500 Root 32 : 131.026649592646600 Root 33 : 131.026649592651500 Root 34 : 132.502210431378300 Root 35 : 156.753507381665500 Root 36 : 156.753507381665800 Root 37 : 159.242494654450200 Root 38 : 159.242494654450600 Root 39 : 177.457960505547000 Root 40 : 177.457960505547700 Iteration 2 Dimension 67 NMult 40 NNew 27 CISAX will form 27 AO SS matrices at one time. NMat= 27 NSing= 27 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.212940380566168 Root 4 not converged, maximum delta is 0.212940380566168 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.077079106911201 Root 8 not converged, maximum delta is 0.077079106911201 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 11.943191961795110 Change is -0.000036970594422 Root 2 : 14.815166995873780 Change is -0.000108154146639 Root 3 : 18.765655303909930 Change is -0.000076312480761 Root 4 : 18.765655303909970 Change is -0.000076312480731 Root 5 : 20.121456287731730 Change is -0.000146418354487 Root 6 : 25.779182993903830 Change is -0.000028890066995 Root 7 : 26.079405852065930 Change is -0.000014565312557 Root 8 : 26.079405852065950 Change is -0.000014565312539 Root 9 : 34.880180323736700 Change is -0.000030283987279 Root 10 : 35.390625710020070 Change is -0.000416809777233 Root 11 : 40.966131183492480 Change is -0.000353720441529 Root 12 : 50.500488533133040 Change is -0.000824214994510 Root 13 : 50.500488533133550 Change is -0.000824214994655 Root 14 : 55.060832589477880 Change is -0.000448555606414 Root 15 : 55.060832589478030 Change is -0.000448555606354 Root 16 : 58.011143861720900 Change is -0.000439985227770 Root 17 : 62.204568487208980 Change is -0.000197608716371 Root 18 : 62.204568487209200 Change is -0.000197608716819 Root 19 : 67.532795550443520 Change is -0.001119087046121 Root 20 : 67.532795550443770 Change is -0.001119087046194 Root 21 : 70.379666387919470 Change is -0.000424531553726 Root 22 : 70.379666387919710 Change is -0.000424531553739 Root 23 : 72.749985418641320 Change is -0.000361123908011 Root 24 : 83.039435031385540 Change is -0.001978793997340 Root 25 : 89.708340351129210 Change is -0.000408120927437 Root 26 : 89.708340351129280 Change is -0.000408120927993 Root 27 : 90.833501202104220 Change is -0.001846306953961 Root 28 : 94.660203483809640 Change is -0.001456001196774 Root 29 : 119.503190517991200 Change is -0.002536667237619 Root 30 : 119.503190517993900 Change is -0.002536667237619 Root 31 : 120.286019257265000 Change is -0.003153548023506 Root 32 : 131.024970158401800 Change is -0.001679434244819 Root 33 : 131.024970158406700 Change is -0.001679434244867 Root 34 : 132.500276189346600 Change is -0.001934242031782 Root 35 : 156.753507381665500 Change is -0.000000000000048 Root 36 : 156.753507381665700 Change is -0.000000000000048 Root 37 : 159.242076503672100 Change is -0.000418150777996 Root 38 : 159.242076503672500 Change is -0.000418150778189 Root 39 : 177.457960505547100 Change is 0.000000000000073 Root 40 : 177.457960505547800 Change is 0.000000000000048 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.4242 2.0284 0.5935 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.1587 0.5024 0.0000 1.5949 0.7332 4 0.5024 -1.1587 0.0000 1.5949 0.7332 5 0.0000 0.0000 -0.6818 0.4648 0.2291 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0103 0.0001 0.0001 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.5046 0.2546 0.3867 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.6464 -0.2803 0.0000 0.4963 0.4798 4 -0.2803 0.6464 0.0000 0.4963 0.4798 5 0.0000 0.0000 0.3726 0.1388 0.1252 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0168 0.0003 0.0001 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.2383 -0.5496 0.0000 4 -0.5496 -0.2383 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 -0.0077 0.2240 0.0000 8 -0.2240 -0.0077 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.8581 0.0000 0.0000 0.0000 2 -0.7333 -0.7333 -0.6466 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 -0.5496 -0.2383 4 0.0000 0.0000 0.0000 0.0000 -0.2383 0.5496 5 0.0000 0.0000 0.6337 0.0000 0.0000 0.0000 6 -0.4175 -0.4175 1.6571 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 1.2199 0.0418 8 0.0000 0.0000 0.0000 0.0000 -0.0418 1.2199 9 0.0000 0.0000 0.0286 0.0000 0.0000 0.0000 10 0.5959 0.5959 -0.0071 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -195.2741 195.2644 0.0000 -0.0032 4 195.2644 -195.2741 0.0000 -0.0032 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.7186 0.7186 0.4791 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.7489 -0.1408 0.0000 0.8897 0.5931 4 -0.1408 -0.7489 0.0000 0.8897 0.5931 5 0.0000 0.0000 -0.2540 0.2540 0.1693 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0002 -0.0002 -0.0001 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 11.9432 eV 103.81 nm f=0.5935 =0.000 1 -> 2 0.70541 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 14.8152 eV 83.69 nm f=0.0000 =0.000 1 -> 3 0.70684 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 18.7657 eV 66.07 nm f=0.7332 =0.000 1 -> 5 0.69422 1 -> 6 0.13388 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 18.7657 eV 66.07 nm f=0.7332 =0.000 1 -> 5 0.13388 1 -> 6 -0.69422 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 20.1215 eV 61.62 nm f=0.2291 =0.000 1 -> 4 0.70512 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 25.7792 eV 48.09 nm f=0.0000 =0.000 1 -> 7 0.70457 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 26.0794 eV 47.54 nm f=0.0000 =0.000 1 -> 8 0.70660 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 26.0794 eV 47.54 nm f=0.0000 =0.000 1 -> 9 0.70660 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 34.8802 eV 35.55 nm f=0.0001 =0.000 1 -> 10 0.70620 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.3906 eV 35.03 nm f=0.0000 =0.000 1 -> 11 0.70460 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.181427414995 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:20:57 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.53213746D+02 Leave Link 801 at Fri Dec 4 12:20:57 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275795 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1252769699D-01 E2= -0.3395046299D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1006244353D+01 E2 = -0.3395046299D-01 EUMP2 = -0.11531046682301D+01 Leave Link 804 at Fri Dec 4 12:20:58 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.42532111D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 3.1641537D-02 conv= 1.00D-06. RLE energy= -0.0402929921 E3= -0.57733792D-02 EUMP3= -0.11588780475D+01 E4(DQ)= -0.18047136D-02 UMP4(DQ)= -0.11606827610D+01 E4(SDQ)= -0.19406141D-02 UMP4(SDQ)= -0.11608186616D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.39294614E-01 E(Corr)= -1.1584488189 NORM(A)= 0.10102906D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.6986177D-03 conv= 1.00D-06. RLE energy= -0.0425918194 DE(Corr)= -0.41767420E-01 E(CORR)= -1.1609216254 Delta=-2.47D-03 NORM(A)= 0.10120925D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8781149D-03 conv= 1.00D-06. RLE energy= -0.0426577985 DE(Corr)= -0.42576819E-01 E(CORR)= -1.1617310243 Delta=-8.09D-04 NORM(A)= 0.10122891D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.0269721D-04 conv= 1.00D-06. RLE energy= -0.0426757276 DE(Corr)= -0.42666559E-01 E(CORR)= -1.1618207644 Delta=-8.97D-05 NORM(A)= 0.10123163D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2504385D-05 conv= 1.00D-06. RLE energy= -0.0426737987 DE(Corr)= -0.42674308E-01 E(CORR)= -1.1618285129 Delta=-7.75D-06 NORM(A)= 0.10123154D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.5406764D-06 conv= 1.00D-06. RLE energy= -0.0426738739 DE(Corr)= -0.42673833E-01 E(CORR)= -1.1618280380 Delta= 4.75D-07 NORM(A)= 0.10123153D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.4437282D-07 conv= 1.00D-06. RLE energy= -0.0426738461 DE(Corr)= -0.42673843E-01 E(CORR)= -1.1618280485 Delta=-1.05D-08 NORM(A)= 0.10123153D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7555754D-07 conv= 1.00D-06. RLE energy= -0.0426738435 DE(Corr)= -0.42673843E-01 E(CORR)= -1.1618280481 Delta= 3.93D-10 NORM(A)= 0.10123153D+01 CI/CC converged in 8 iterations to DelEn= 3.93D-10 Conv= 1.00D-08 ErrA1= 1.76D-07 Conv= 1.00D-06 Largest amplitude= 6.16D-02 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 13.080539730411 Root 2 = 15.924013164350 Root 3 = 19.884874396770 Root 4 = 19.884874396770 Root 5 = 21.284851570362 Root 6 = 26.917861270130 Root 7 = 27.208486155038 Root 8 = 27.208486155038 Root 9 = 36.013026770728 Root 10 = 36.526243162607 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.79D-01 Max= 9.94D-02 Root I= 2 Norm= 3.54D-01 Max= 1.65D-01 Root I= 3 Norm= 3.96D-01 Max= 1.18D-01 Root I= 4 Norm= 3.96D-01 Max= 1.21D-01 Root I= 5 Norm= 4.86D-01 Max= 1.04D-01 Root I= 6 Norm= 3.84D-01 Max= 1.24D-01 Root I= 7 Norm= 3.60D-01 Max= 9.01D-02 Root I= 8 Norm= 3.60D-01 Max= 8.72D-02 Root I= 9 Norm= 3.41D-01 Max= 8.02D-02 Root I= 10 Norm= 4.72D-01 Max= 1.08D-01 Root I= 11 Norm= 8.33D-01 Max= 7.10D-01 Root I= 12 Norm= 8.33D-01 Max= 7.25D-01 Root I= 13 Norm= 1.07D+00 Max= 9.89D-01 Root I= 14 Norm= 1.07D+00 Max= 9.57D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 11.990467339021 Root 2 = 14.868162702238 Root 3 = 18.742931055382 Root 4 = 18.742931055382 Root 5 = 20.167818990281 Root 6 = 24.696080079367 Root 7 = 25.521156560458 Root 8 = 25.521156560458 Root 9 = 30.765712872877 Root 10 = 34.299204426535 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.02D-01 Max= 2.12D-02 Root I= 2 Norm= 1.22D-01 Max= 2.67D-02 Root I= 3 Norm= 8.99D-02 Max= 2.43D-02 Root I= 4 Norm= 8.99D-02 Max= 2.41D-02 Root I= 5 Norm= 1.28D-01 Max= 1.84D-02 Root I= 6 Norm= 2.99D-01 Max= 8.14D-02 Root I= 7 Norm= 1.64D-01 Max= 6.49D-02 Root I= 8 Norm= 1.64D-01 Max= 7.61D-02 Root I= 9 Norm= 4.55D-01 Max= 1.32D-01 Root I= 10 Norm= 2.70D-01 Max= 6.90D-02 Root I= 11 Norm= 7.00D-01 Max= 6.65D-01 Root I= 12 Norm= 7.00D-01 Max= 6.72D-01 Root I= 13 Norm= 1.08D+00 Max= 9.55D-01 Root I= 14 Norm= 1.08D+00 Max= 7.06D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 11.939656378974 Root 2 = 14.809842325841 Root 3 = 18.695593397682 Root 4 = 18.695593397682 Root 5 = 20.103537640359 Root 6 = 23.085899690746 Root 7 = 25.198959114641 Root 8 = 25.198959114641 Root 9 = 27.243322628339 Root 10 = 29.506399922087 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.72D-02 Max= 3.46D-03 Root I= 2 Norm= 2.58D-02 Max= 5.42D-03 Root I= 3 Norm= 1.58D-02 Max= 4.42D-03 Root I= 4 Norm= 1.58D-02 Max= 3.72D-03 Root I= 5 Norm= 3.40D-02 Max= 5.86D-03 Root I= 6 Norm= 1.60D-01 Max= 3.93D-02 Root I= 7 Norm= 5.95D-02 Max= 1.75D-02 Root I= 8 Norm= 5.95D-02 Max= 1.76D-02 Root I= 9 Norm= 1.56D-01 Max= 3.17D-02 Root I= 10 Norm= 3.32D-01 Max= 5.34D-02 Root I= 11 Norm= 7.28D-01 Max= 6.67D-01 Root I= 12 Norm= 7.28D-01 Max= 5.02D-01 Root I= 13 Norm= 1.08D+00 Max= 7.47D-01 Root I= 14 Norm= 1.08D+00 Max= 8.77D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 11.938236672186 Root 2 = 14.808305503946 Root 3 = 18.695049227987 Root 4 = 18.695049227987 Root 5 = 20.100884271708 Root 6 = 22.880520504397 Root 7 = 25.182421226087 Root 8 = 25.182421226087 Root 9 = 27.056050878421 Root 10 = 28.410182569965 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.86D-03 Max= 5.13D-04 Root I= 2 Norm= 4.86D-03 Max= 9.49D-04 Root I= 3 Norm= 2.41D-03 Max= 3.02D-04 Root I= 4 Norm= 2.41D-03 Max= 3.33D-04 Root I= 5 Norm= 6.92D-03 Max= 1.17D-03 Root I= 6 Norm= 4.26D-02 Max= 6.50D-03 Root I= 7 Norm= 1.12D-02 Max= 2.57D-03 Root I= 8 Norm= 1.12D-02 Max= 2.70D-03 Root I= 9 Norm= 3.98D-02 Max= 7.65D-03 Root I= 10 Norm= 8.30D-02 Max= 1.46D-02 Root I= 11 Norm= 7.12D-01 Max= 6.46D-01 Root I= 12 Norm= 7.12D-01 Max= 5.27D-01 Root I= 13 Norm= 9.43D-01 Max= 7.15D-01 Root I= 14 Norm= 9.43D-01 Max= 7.38D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 11.938178835711 Root 2 = 14.808169621075 Root 3 = 18.695022212486 Root 4 = 18.695022212486 Root 5 = 20.100612700956 Root 6 = 22.868443884995 Root 7 = 25.180693041550 Root 8 = 25.180693041550 Root 9 = 27.046426584479 Root 10 = 28.328327760034 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.98D-04 Max= 6.58D-05 Root I= 2 Norm= 6.59D-04 Max= 1.04D-04 Root I= 3 Norm= 2.55D-04 Max= 4.98D-05 Root I= 4 Norm= 2.55D-04 Max= 5.14D-05 Root I= 5 Norm= 1.18D-03 Max= 2.45D-04 Root I= 6 Norm= 8.84D-03 Max= 1.74D-03 Root I= 7 Norm= 2.60D-03 Max= 7.25D-04 Root I= 8 Norm= 2.60D-03 Max= 7.32D-04 Root I= 9 Norm= 1.17D-02 Max= 2.35D-03 Root I= 10 Norm= 1.83D-02 Max= 3.53D-03 Root I= 11 Norm= 1.03D+00 Max= 8.14D-01 Root I= 12 Norm= 1.03D+00 Max= 6.88D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 78, NOld= 66, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 11.938179576411 Root 2 = 14.808181899228 Root 3 = 18.695024762686 Root 4 = 18.695024762686 Root 5 = 20.100649382294 Root 6 = 22.868896951707 Root 7 = 25.180535247391 Root 8 = 25.180535247391 Root 9 = 27.046342333204 Root 10 = 28.325127221937 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.88D-05 Max= 8.19D-06 Root I= 2 Norm= 8.84D-05 Max= 1.30D-05 Root I= 3 Norm= 3.52D-05 Max= 5.99D-06 Root I= 4 Norm= 3.52D-05 Max= 6.47D-06 Root I= 5 Norm= 1.93D-04 Max= 3.10D-05 Root I= 6 Norm= 1.70D-03 Max= 2.70D-04 Root I= 7 Norm= 5.15D-04 Max= 6.58D-05 Root I= 8 Norm= 5.15D-04 Max= 6.28D-05 Root I= 9 Norm= 3.09D-03 Max= 4.95D-04 Root I= 10 Norm= 3.31D-03 Max= 5.13D-04 Root I= 11 Norm= 1.04D+00 Max= 7.19D-01 Root I= 12 Norm= 1.04D+00 Max= 8.12D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 90, NOld= 78, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 11.938179390026 Root 2 = 14.808180152103 Root 3 = 18.695025384282 Root 4 = 18.695025384282 Root 5 = 20.100647891599 Root 6 = 22.868823058362 Root 7 = 25.180545203852 Root 8 = 25.180545203852 Root 9 = 27.046356173834 Root 10 = 28.323976456117 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.78D-06 Max= 9.69D-07 Root I= 2 Norm= 1.14D-05 Max= 1.74D-06 Root I= 3 Norm= 6.13D-06 Max= 8.60D-07 Root I= 4 Norm= 6.12D-06 Max= 1.04D-06 Root I= 5 Norm= 2.10D-05 Max= 3.08D-06 Root I= 6 Norm= 2.54D-04 Max= 4.31D-05 Root I= 7 Norm= 5.79D-05 Max= 1.29D-05 Root I= 8 Norm= 5.79D-05 Max= 1.20D-05 Root I= 9 Norm= 4.31D-04 Max= 8.29D-05 Root I= 10 Norm= 5.66D-04 Max= 1.06D-04 Root I= 11 Norm= 1.05D+00 Max= 6.61D-01 Root I= 12 Norm= 1.05D+00 Max= 8.75D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 101, NOld= 90, NNew= 11 Right eigenvalues (eV) at iteration 8 Root 1 = 11.938179330664 Root 2 = 14.808179955997 Root 3 = 18.695025542753 Root 4 = 18.695025542753 Root 5 = 20.100647557766 Root 6 = 22.868825614733 Root 7 = 25.180544642041 Root 8 = 25.180544642041 Root 9 = 27.046362042755 Root 10 = 28.323740921925 Norms of the Right Residuals Root I= 1 Norm= 3.21D-06 Max= 5.47D-07 Root I= 2 Norm= 1.49D-06 Max= 3.14D-07 Root I= 3 Norm= 8.62D-07 Max= 1.38D-07 Root I= 4 Norm= 8.49D-07 Max= 1.31D-07 Root I= 5 Norm= 2.86D-06 Max= 4.56D-07 Root I= 6 Norm= 3.82D-05 Max= 7.65D-06 Root I= 7 Norm= 6.18D-06 Max= 1.28D-06 Root I= 8 Norm= 6.18D-06 Max= 1.00D-06 Root I= 9 Norm= 6.36D-05 Max= 1.51D-05 Root I= 10 Norm= 1.09D-04 Max= 1.72D-05 New vectors created: 7 Right Eigenvector. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 101, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 11.938179353434 Root 2 = 14.808179952423 Root 3 = 18.695025562999 Root 4 = 18.695025563176 Root 5 = 20.100647425788 Root 6 = 22.868825497859 Root 7 = 25.180544643860 Root 8 = 25.180544643860 Root 9 = 27.046363899599 Root 10 = 28.323694839403 Norms of the Right Residuals Root I= 1 Norm= 3.14D-06 Max= 4.90D-07 Root I= 2 Norm= 4.68D-07 Max= 5.72D-08 Root I= 3 Norm= 2.84D-07 Max= 2.95D-08 Root I= 4 Norm= 2.58D-07 Max= 3.29D-08 Root I= 5 Norm= 1.65D-06 Max= 2.17D-07 Root I= 6 Norm= 4.20D-06 Max= 8.81D-07 Root I= 7 Norm= 1.06D-06 Max= 1.53D-07 Root I= 8 Norm= 1.07D-06 Max= 1.63D-07 Root I= 9 Norm= 8.28D-06 Max= 1.79D-06 Root I= 10 Norm= 2.01D-05 Max= 2.90D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 113, NOld= 108, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 11.938179343546 Root 2 = 14.808179952424 Root 3 = 18.695025562753 Root 4 = 18.695025562753 Root 5 = 20.100647409822 Root 6 = 22.868825497859 Root 7 = 25.180544681072 Root 8 = 25.180544681072 Root 9 = 27.046363899599 Root 10 = 28.323692605001 Norms of the Right Residuals Root I= 1 Norm= 3.11D-06 Max= 4.65D-07 Root I= 2 Norm= 4.68D-07 Max= 5.72D-08 Root I= 3 Norm= 1.92D-07 Max= 3.16D-08 Root I= 4 Norm= 1.96D-07 Max= 2.47D-08 Root I= 5 Norm= 1.57D-06 Max= 2.15D-07 Root I= 6 Norm= 4.20D-06 Max= 8.81D-07 Root I= 7 Norm= 2.74D-07 Max= 3.42D-08 Root I= 8 Norm= 1.92D-07 Max= 2.04D-08 Root I= 9 Norm= 8.28D-06 Max= 1.79D-06 Root I= 10 Norm= 2.02D-06 Max= 3.19D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 113, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 11.938179343546 Root 2 = 14.808179952424 Root 3 = 18.695025562244 Root 4 = 18.695025562698 Root 5 = 20.100647409822 Root 6 = 22.868825497859 Root 7 = 25.180544683770 Root 8 = 25.180544684447 Root 9 = 27.046363899599 Root 10 = 28.323692605001 Norms of the Right Residuals Root I= 1 Norm= 3.11D-06 Max= 4.65D-07 Root I= 2 Norm= 4.68D-07 Max= 5.72D-08 Root I= 3 Norm= 2.06D-07 Max= 3.16D-08 Root I= 4 Norm= 2.26D-07 Max= 3.23D-08 Root I= 5 Norm= 1.57D-06 Max= 2.15D-07 Root I= 6 Norm= 4.20D-06 Max= 8.81D-07 Root I= 7 Norm= 1.89D-07 Max= 1.81D-08 Root I= 8 Norm= 1.92D-07 Max= 2.17D-08 Root I= 9 Norm= 8.28D-06 Max= 1.79D-06 Root I= 10 Norm= 2.02D-06 Max= 3.19D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 117, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 11.938179343546 Root 2 = 14.808179952423 Root 3 = 18.695025562526 Root 4 = 18.695025562526 Root 5 = 20.100647409822 Root 6 = 22.868825497859 Root 7 = 25.180544684075 Root 8 = 25.180544684575 Root 9 = 27.046363899599 Root 10 = 28.323692605001 Norms of the Right Residuals Root I= 1 Norm= 3.11D-06 Max= 4.65D-07 Root I= 2 Norm= 4.68D-07 Max= 5.72D-08 Root I= 3 Norm= 1.85D-07 Max= 2.60D-08 Root I= 4 Norm= 2.07D-07 Max= 3.98D-08 Root I= 5 Norm= 1.57D-06 Max= 2.15D-07 Root I= 6 Norm= 4.20D-06 Max= 8.81D-07 Root I= 7 Norm= 1.63D-07 Max= 1.99D-08 Root I= 8 Norm= 1.77D-07 Max= 1.97D-08 Root I= 9 Norm= 8.28D-06 Max= 1.79D-06 Root I= 10 Norm= 2.02D-06 Max= 3.19D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 11.938179343546 Root 2 = 14.808179952424 Root 3 = 18.695025562567 Root 4 = 18.695025562567 Root 5 = 20.100647409822 Root 6 = 22.868825497859 Root 7 = 25.180544684075 Root 8 = 25.180544684575 Root 9 = 27.046363899599 Root 10 = 28.323692605001 Norms of the Right Residuals Root I= 1 Norm= 3.11D-06 Max= 4.65D-07 Root I= 2 Norm= 4.68D-07 Max= 5.72D-08 Root I= 3 Norm= 1.72D-07 Max= 2.66D-08 Root I= 4 Norm= 1.55D-07 Max= 2.23D-08 Root I= 5 Norm= 1.57D-06 Max= 2.15D-07 Root I= 6 Norm= 4.20D-06 Max= 8.81D-07 Root I= 7 Norm= 1.63D-07 Max= 1.99D-08 Root I= 8 Norm= 1.77D-07 Max= 1.97D-08 Root I= 9 Norm= 8.28D-06 Max= 1.79D-06 Root I= 10 Norm= 2.02D-06 Max= 3.19D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 124, NOld= 123, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 11.938179343546 Root 2 = 14.808179952424 Root 3 = 18.695025562580 Root 4 = 18.695025562580 Root 5 = 20.100647409821 Root 6 = 22.868825497859 Root 7 = 25.180544684075 Root 8 = 25.180544684575 Root 9 = 27.046363899599 Root 10 = 28.323692605001 Norms of the Right Residuals Root I= 1 Norm= 3.11D-06 Max= 4.65D-07 Root I= 2 Norm= 4.68D-07 Max= 5.72D-08 Root I= 3 Norm= 1.39D-07 Max= 2.18D-08 Root I= 4 Norm= 1.74D-07 Max= 2.82D-08 Root I= 5 Norm= 1.57D-06 Max= 2.15D-07 Root I= 6 Norm= 4.20D-06 Max= 8.81D-07 Root I= 7 Norm= 1.63D-07 Max= 1.99D-08 Root I= 8 Norm= 1.77D-07 Max= 1.97D-08 Root I= 9 Norm= 8.28D-06 Max= 1.79D-06 Root I= 10 Norm= 2.02D-06 Max= 3.19D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.438720037347 11.938179343546 103.855189283133 2 0.544190623614 14.808179952424 83.726823917823 3 0.687029577710 18.695025562580 66.319346356052 4 0.687029577710 18.695025562580 66.319346356052 5 0.738685232360 20.100647409821 61.681688661142 6 0.840413909675 22.868825497859 54.215371731096 7 0.925368030277 25.180544684075 49.238088014994 8 0.925368030295 25.180544684575 49.238088014017 9 0.993935627760 27.046363899599 45.841351540729 10 1.040876595995 28.323692605001 43.774019606507 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 11.9382 eV 103.86 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.691008 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.691008 ---------------------------------------------- Excited State 2: Singlet-A 14.8082 eV 83.73 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.691218 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.691218 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 0.168867 ---------------------------------------------- Excited State 3: Singlet-A 18.6950 eV 66.32 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.181665 1 1 6 1 -0.669923 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.181665 1 1 6 1 -0.669923 ---------------------------------------------- Excited State 4: Singlet-A 18.6950 eV 66.32 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.632036 1 1 6 1 0.286930 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.632036 1 1 6 1 0.286930 ---------------------------------------------- Excited State 5: Singlet-A 20.1006 eV 61.68 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.689639 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.689639 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.100935 1 1 1 1 3 1 2 1 0.100935 ---------------------------------------------- Excited State 6: Singlet-A 22.8688 eV 54.22 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.390779 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.390779 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.637262 1 1 1 1 2 1 4 1 0.343206 1 1 1 1 4 1 2 1 0.343206 1 1 1 1 4 1 4 1 -0.128176 ---------------------------------------------- Excited State 7: Singlet-A 25.1805 eV 49.24 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.572308 1 1 9 1 0.286647 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.572308 1 1 9 1 0.286647 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.220830 1 1 1 1 4 1 5 1 0.149997 1 1 1 1 5 1 2 1 -0.220830 1 1 1 1 5 1 4 1 0.149997 ---------------------------------------------- Excited State 8: Singlet-A 25.1805 eV 49.24 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.179015 1 1 9 1 0.614538 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.179015 1 1 9 1 0.614538 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.229279 1 1 1 1 4 1 6 1 0.155735 1 1 1 1 6 1 2 1 -0.229279 1 1 1 1 6 1 4 1 0.155735 ---------------------------------------------- Excited State 9: Singlet-A 27.0464 eV 45.84 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.558945 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.558945 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.508118 1 1 1 1 2 1 4 1 -0.176567 1 1 1 1 4 1 2 1 -0.176567 ---------------------------------------------- Excited State 10: Singlet-A 28.3237 eV 43.77 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 12 1 -0.105622 Beta Singles Amplitudes I SymI A SymA Value 1 1 12 1 -0.105622 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.527195 1 1 1 1 3 1 2 1 -0.527195 1 1 1 1 3 1 4 1 0.408962 1 1 1 1 4 1 3 1 0.408962 Total Energy, E(EOM-CCSD) = -0.120951452095 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:21:56 2020, MaxMem= 33554432 cpu: 8.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 9 1.795240 Leave Link 108 at Fri Dec 4 12:21:57 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.950000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.950000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1111.2578400 1111.2578400 Leave Link 202 at Fri Dec 4 12:21:57 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.5570286406 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:21:57 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.26D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:21:57 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:21:57 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:21:57 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479187 trying DSYEV. Harris En= -1.16490629441860 Leave Link 401 at Fri Dec 4 12:21:57 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071919. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.11097339205082 DIIS: error= 5.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.11097339205082 IErMin= 1 ErrMin= 5.41D-03 ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-04 BMatP= 2.86D-04 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.455 Goal= None Shift= 0.000 GapD= 2.455 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.90D-05 MaxDP=1.30D-03 OVMax= 9.41D-03 Cycle 2 Pass 1 IDiag 1: E= -1.11124117305739 Delta-E= -0.000267781007 Rises=F Damp=F DIIS: error= 7.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.11124117305739 IErMin= 2 ErrMin= 7.87D-04 ErrMax= 7.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-06 BMatP= 2.86D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.87D-03 Coeff-Com: -0.105D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.655 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=3.36D-04 DE=-2.68D-04 OVMax= 1.92D-03 Cycle 3 Pass 1 IDiag 1: E= -1.11124841184340 Delta-E= -0.000007238786 Rises=F Damp=F DIIS: error= 5.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.11124841184340 IErMin= 3 ErrMin= 5.74D-05 ErrMax= 5.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-08 BMatP= 3.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-01-0.222D+00 0.120D+01 Coeff: 0.190D-01-0.222D+00 0.120D+01 Gap= 0.655 Goal= None Shift= 0.000 RMSDP=5.67D-06 MaxDP=1.35D-04 DE=-7.24D-06 OVMax= 2.92D-04 Cycle 4 Pass 1 IDiag 1: E= -1.11124853883553 Delta-E= -0.000000126992 Rises=F Damp=F DIIS: error= 5.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.11124853883553 IErMin= 4 ErrMin= 5.40D-06 ErrMax= 5.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-10 BMatP= 4.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.341D-01-0.236D+00 0.120D+01 Coeff: -0.267D-02 0.341D-01-0.236D+00 0.120D+01 Gap= 0.655 Goal= None Shift= 0.000 RMSDP=9.44D-07 MaxDP=2.69D-05 DE=-1.27D-07 OVMax= 2.85D-05 Cycle 5 Pass 1 IDiag 1: E= -1.11124853998995 Delta-E= -0.000000001154 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.11124853998995 IErMin= 5 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 4.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.290D-02 0.219D-01-0.146D+00 0.113D+01 Coeff: 0.217D-03-0.290D-02 0.219D-01-0.146D+00 0.113D+01 Gap= 0.655 Goal= None Shift= 0.000 RMSDP=6.69D-08 MaxDP=1.97D-06 DE=-1.15D-09 OVMax= 1.23D-06 Cycle 6 Pass 1 IDiag 1: E= -1.11124853999234 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.30D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.11124853999234 IErMin= 6 ErrMin= 1.30D-08 ErrMax= 1.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-15 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04 0.158D-03-0.124D-02 0.884D-02-0.958D-01 0.109D+01 Coeff: -0.118D-04 0.158D-03-0.124D-02 0.884D-02-0.958D-01 0.109D+01 Gap= 0.655 Goal= None Shift= 0.000 RMSDP=2.23D-09 MaxDP=6.11D-08 DE=-2.38D-12 OVMax= 3.48D-08 SCF Done: E(RHF) = -1.11124853999 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.1678 KE= 9.515750300089D-01 PE=-3.212259817853D+00 EE= 5.924076072308D-01 Leave Link 502 at Fri Dec 4 12:21:58 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.40790883D+02 Leave Link 801 at Fri Dec 4 12:21:58 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 9 was old state 10 New state 10 was old state 9 Excitation Energies [eV] at current iteration: Root 1 : 11.544043564705770 Root 2 : 14.594140458641010 Root 3 : 18.471698377874940 Root 4 : 18.471698377875000 Root 5 : 19.552624935493180 Root 6 : 25.236021495155090 Root 7 : 25.616591103037890 Root 8 : 25.616591103038290 Root 9 : 34.370091461670380 Root 10 : 35.342558737363400 Root 11 : 40.390594316645920 Root 12 : 50.304545199969120 Root 13 : 50.304545199969180 Root 14 : 54.814542967337200 Root 15 : 54.814542967337480 Root 16 : 56.873109744983140 Root 17 : 61.497019780700550 Root 18 : 61.497019780702940 Root 19 : 66.152913550680180 Root 20 : 66.152913550680440 Root 21 : 69.514958925512290 Root 22 : 69.514958925512360 Root 23 : 71.800700179224380 Root 24 : 82.936996958263140 Root 25 : 88.798784875835880 Root 26 : 88.798784875835960 Root 27 : 90.226502930571780 Root 28 : 93.432408433977610 Root 29 : 119.164916587718700 Root 30 : 119.953774547034400 Root 31 : 119.953774547035300 Root 32 : 129.789699651415100 Root 33 : 129.802387828946300 Root 34 : 129.802387828951400 Root 35 : 156.888410647056200 Root 36 : 156.888410647056400 Root 37 : 157.490103060881400 Root 38 : 157.490103060881500 Root 39 : 175.626391437352500 Root 40 : 175.626391437352500 Iteration 2 Dimension 67 NMult 40 NNew 27 CISAX will form 27 AO SS matrices at one time. NMat= 27 NSing= 27 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.410882623671884 Root 4 not converged, maximum delta is 0.410882623671884 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.075271238226226 Root 8 not converged, maximum delta is 0.075271238226226 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 11.544003171662460 Change is -0.000040393043314 Root 2 : 14.594048056724780 Change is -0.000092401916235 Root 3 : 18.471631645308510 Change is -0.000066732566432 Root 4 : 18.471631645308520 Change is -0.000066732566474 Root 5 : 19.552473203946860 Change is -0.000151731546328 Root 6 : 25.235996059093650 Change is -0.000025436061441 Root 7 : 25.616577233116740 Change is -0.000013869921153 Root 8 : 25.616577233117070 Change is -0.000013869921225 Root 9 : 34.370049966274920 Change is -0.000041495395454 Root 10 : 35.342207700628260 Change is -0.000351036735153 Root 11 : 40.390240713088820 Change is -0.000353603557109 Root 12 : 50.303757800307890 Change is -0.000787399661226 Root 13 : 50.303757800307910 Change is -0.000787399661275 Root 14 : 54.814131041316200 Change is -0.000411926020992 Root 15 : 54.814131041316670 Change is -0.000411926020810 Root 16 : 56.872716976058790 Change is -0.000392768924354 Root 17 : 61.496838656805410 Change is -0.000181123895140 Root 18 : 61.496838656807750 Change is -0.000181123895189 Root 19 : 66.151820337655340 Change is -0.001093213024847 Root 20 : 66.151820337655420 Change is -0.001093213025029 Root 21 : 69.514547000134000 Change is -0.000411925378289 Root 22 : 69.514547000134030 Change is -0.000411925378337 Root 23 : 71.800267792116880 Change is -0.000432387107493 Root 24 : 82.935337705147060 Change is -0.001659253116074 Root 25 : 88.798408718853790 Change is -0.000376156982084 Root 26 : 88.798408718853930 Change is -0.000376156982024 Root 27 : 90.224679045498480 Change is -0.001823885073308 Root 28 : 93.430921278202830 Change is -0.001487155774793 Root 29 : 119.162153256257400 Change is -0.002763331461286 Root 30 : 119.951588766510500 Change is -0.002185780523908 Root 31 : 119.951588766511300 Change is -0.002185780524077 Root 32 : 129.787872433237200 Change is -0.001827218177903 Root 33 : 129.800864582042200 Change is -0.001523246904043 Root 34 : 129.800864582047200 Change is -0.001523246904164 Root 35 : 156.888114166184800 Change is -0.000296480871349 Root 36 : 156.888114166185100 Change is -0.000296480871373 Root 37 : 157.490103060881300 Change is -0.000000000000169 Root 38 : 157.490103060881600 Change is 0.000000000000048 Root 39 : 175.626391437352500 Change is -0.000000000000024 Root 40 : 175.626391437352700 Change is 0.000000000000242 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.4879 2.2138 0.6261 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.2753 0.1325 0.0000 1.6440 0.7440 4 -0.1325 1.2753 0.0000 1.6440 0.7440 5 0.0000 0.0000 -0.6652 0.4425 0.2120 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0014 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.5018 0.2518 0.3956 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.6954 -0.0723 0.0000 0.4888 0.4801 4 0.0723 -0.6954 0.0000 0.4888 0.4801 5 0.0000 0.0000 0.3428 0.1175 0.1091 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0311 0.0010 0.0005 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0649 -0.6242 0.0000 4 0.6242 0.0649 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 -0.2443 -0.0416 0.0000 8 -0.0416 0.2443 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.9008 0.0000 0.0000 0.0000 2 -0.7464 -0.7464 -0.6542 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 -0.6242 -0.0649 4 0.0000 0.0000 0.0000 0.0000 0.0649 -0.6242 5 0.0000 0.0000 0.6155 0.0000 0.0000 0.0000 6 -0.4154 -0.4154 1.6865 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.2072 1.2163 8 0.0000 0.0000 0.0000 0.0000 1.2163 0.2072 9 0.0000 0.0000 0.0558 0.0000 0.0000 0.0000 10 0.5821 0.5821 -0.0055 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -58.5019 58.4981 0.0000 -0.0013 4 58.4981 -58.5019 0.0000 -0.0013 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.7466 0.7466 0.4977 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.8869 -0.0096 0.0000 0.8965 0.5977 4 -0.0096 -0.8869 0.0000 0.8965 0.5977 5 0.0000 0.0000 -0.2281 0.2281 0.1520 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 11.5440 eV 107.40 nm f=0.6261 =0.000 1 -> 2 0.70589 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 14.5940 eV 84.96 nm f=0.0000 =0.000 1 -> 3 0.70686 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 18.4716 eV 67.12 nm f=0.7440 =0.000 1 -> 5 0.16834 1 -> 6 0.68668 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 18.4716 eV 67.12 nm f=0.7440 =0.000 1 -> 5 0.68668 1 -> 6 -0.16834 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 19.5525 eV 63.41 nm f=0.2120 =0.000 1 -> 4 0.70563 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 25.2360 eV 49.13 nm f=0.0000 =0.000 1 -> 7 0.70481 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 25.6166 eV 48.40 nm f=0.0000 =0.000 1 -> 8 0.70126 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 25.6166 eV 48.40 nm f=0.0000 =0.000 1 -> 9 0.70126 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 34.3700 eV 36.07 nm f=0.0000 =0.000 1 -> 10 0.70611 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.3422 eV 35.08 nm f=0.0000 =0.000 1 -> 11 0.70483 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.187553751057 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:21:59 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.40790883D+02 Leave Link 801 at Fri Dec 4 12:21:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275795 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1332518831D-01 E2= -0.3428751333D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1006640546D+01 E2 = -0.3428751333D-01 EUMP2 = -0.11455360533271D+01 Leave Link 804 at Fri Dec 4 12:22:00 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.45688757D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 3.3897829D-02 conv= 1.00D-06. RLE energy= -0.0409412549 E3= -0.60337873D-02 EUMP3= -0.11515698406D+01 E4(DQ)= -0.19601095D-02 UMP4(DQ)= -0.11535299502D+01 E4(SDQ)= -0.21206373D-02 UMP4(SDQ)= -0.11536904780D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.39859895E-01 E(Corr)= -1.1511084346 NORM(A)= 0.10111716D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0900997D-02 conv= 1.00D-06. RLE energy= -0.0435196265 DE(Corr)= -0.42560996E-01 E(CORR)= -1.1538095355 Delta=-2.70D-03 NORM(A)= 0.10133508D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1401893D-03 conv= 1.00D-06. RLE energy= -0.0435999052 DE(Corr)= -0.43500771E-01 E(CORR)= -1.1547493111 Delta=-9.40D-04 NORM(A)= 0.10136037D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.4296860D-04 conv= 1.00D-06. RLE energy= -0.0436225921 DE(Corr)= -0.43610872E-01 E(CORR)= -1.1548594123 Delta=-1.10D-04 NORM(A)= 0.10136399D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.6988541D-05 conv= 1.00D-06. RLE energy= -0.0436202024 DE(Corr)= -0.43620861E-01 E(CORR)= -1.1548694009 Delta=-9.99D-06 NORM(A)= 0.10136386D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.9682571D-06 conv= 1.00D-06. RLE energy= -0.0436202814 DE(Corr)= -0.43620242E-01 E(CORR)= -1.1548687816 Delta= 6.19D-07 NORM(A)= 0.10136386D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.4111919D-07 conv= 1.00D-06. RLE energy= -0.0436202565 DE(Corr)= -0.43620252E-01 E(CORR)= -1.1548687918 Delta=-1.02D-08 NORM(A)= 0.10136386D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7330700D-07 conv= 1.00D-06. RLE energy= -0.0436202535 DE(Corr)= -0.43620253E-01 E(CORR)= -1.1548687928 Delta=-9.76D-10 NORM(A)= 0.10136386D+01 CI/CC converged in 8 iterations to DelEn=-9.76D-10 Conv= 1.00D-08 ErrA1= 1.73D-07 Conv= 1.00D-06 Largest amplitude= 6.35D-02 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 12.707949988684 Root 2 = 15.724224206593 Root 3 = 19.613451272926 Root 4 = 19.613451272926 Root 5 = 20.744774440539 Root 6 = 26.400067034632 Root 7 = 26.769785917665 Root 8 = 26.769785917665 Root 9 = 35.528425851592 Root 10 = 36.502737683820 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.82D-01 Max= 1.01D-01 Root I= 2 Norm= 3.50D-01 Max= 1.60D-01 Root I= 3 Norm= 3.89D-01 Max= 8.62D-02 Root I= 4 Norm= 3.89D-01 Max= 8.46D-02 Root I= 5 Norm= 4.85D-01 Max= 1.02D-01 Root I= 6 Norm= 3.83D-01 Max= 1.22D-01 Root I= 7 Norm= 3.64D-01 Max= 8.65D-02 Root I= 8 Norm= 3.64D-01 Max= 8.83D-02 Root I= 9 Norm= 3.46D-01 Max= 7.53D-02 Root I= 10 Norm= 4.69D-01 Max= 9.95D-02 Root I= 11 Norm= 8.19D-01 Max= 5.31D-01 Root I= 12 Norm= 8.19D-01 Max= 5.21D-01 Root I= 13 Norm= 1.07D+00 Max= 9.71D-01 Root I= 14 Norm= 1.07D+00 Max= 1.00D+00 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 11.622802526441 Root 2 = 14.677878781559 Root 3 = 18.488138120236 Root 4 = 18.488138120236 Root 5 = 19.609342221164 Root 6 = 24.201118132161 Root 7 = 24.995174104253 Root 8 = 24.995174104253 Root 9 = 33.012506430521 Root 10 = 33.432880589450 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.03D-01 Max= 2.21D-02 Root I= 2 Norm= 1.17D-01 Max= 2.83D-02 Root I= 3 Norm= 8.82D-02 Max= 1.98D-02 Root I= 4 Norm= 8.82D-02 Max= 2.03D-02 Root I= 5 Norm= 1.34D-01 Max= 2.00D-02 Root I= 6 Norm= 2.95D-01 Max= 7.02D-02 Root I= 7 Norm= 1.53D-01 Max= 5.36D-02 Root I= 8 Norm= 1.53D-01 Max= 6.03D-02 Root I= 9 Norm= 3.71D-01 Max= 9.73D-02 Root I= 10 Norm= 3.38D-01 Max= 8.61D-02 Root I= 11 Norm= 6.88D-01 Max= 5.93D-01 Root I= 12 Norm= 6.88D-01 Max= 6.02D-01 Root I= 13 Norm= 9.47D-01 Max= 6.27D-01 Root I= 14 Norm= 9.47D-01 Max= 6.98D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 11.572507330777 Root 2 = 14.617295493809 Root 3 = 18.440455852531 Root 4 = 18.440455852531 Root 5 = 19.531866846336 Root 6 = 22.133174025767 Root 7 = 24.622572918939 Root 8 = 24.622572918939 Root 9 = 26.863169707908 Root 10 = 28.226128484548 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.72D-02 Max= 3.46D-03 Root I= 2 Norm= 2.64D-02 Max= 5.12D-03 Root I= 3 Norm= 1.53D-02 Max= 4.22D-03 Root I= 4 Norm= 1.53D-02 Max= 4.41D-03 Root I= 5 Norm= 3.97D-02 Max= 7.13D-03 Root I= 6 Norm= 2.26D-01 Max= 4.81D-02 Root I= 7 Norm= 5.79D-02 Max= 1.50D-02 Root I= 8 Norm= 5.79D-02 Max= 1.76D-02 Root I= 9 Norm= 2.71D-01 Max= 5.79D-02 Root I= 10 Norm= 3.01D-01 Max= 5.00D-02 Root I= 11 Norm= 6.86D-01 Max= 6.37D-01 Root I= 12 Norm= 6.86D-01 Max= 6.58D-01 Root I= 13 Norm= 9.75D-01 Max= 7.28D-01 Root I= 14 Norm= 9.75D-01 Max= 5.97D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 11.571206082459 Root 2 = 14.615247866401 Root 3 = 18.439931189517 Root 4 = 18.439931189517 Root 5 = 19.527921646301 Root 6 = 21.732534237554 Root 7 = 24.603425853629 Root 8 = 24.603425853629 Root 9 = 26.351248203130 Root 10 = 27.328818744999 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.85D-03 Max= 5.00D-04 Root I= 2 Norm= 5.29D-03 Max= 8.97D-04 Root I= 3 Norm= 2.62D-03 Max= 3.28D-04 Root I= 4 Norm= 2.62D-03 Max= 3.63D-04 Root I= 5 Norm= 8.11D-03 Max= 1.31D-03 Root I= 6 Norm= 5.14D-02 Max= 8.97D-03 Root I= 7 Norm= 1.29D-02 Max= 3.80D-03 Root I= 8 Norm= 1.29D-02 Max= 3.29D-03 Root I= 9 Norm= 6.06D-02 Max= 1.25D-02 Root I= 10 Norm= 7.55D-02 Max= 1.34D-02 Root I= 11 Norm= 7.41D-01 Max= 5.51D-01 Root I= 12 Norm= 7.41D-01 Max= 6.80D-01 Root I= 13 Norm= 1.01D+00 Max= 7.68D-01 Root I= 14 Norm= 1.01D+00 Max= 7.87D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 11.571151273976 Root 2 = 14.615138452217 Root 3 = 18.439904321120 Root 4 = 18.439904321120 Root 5 = 19.527532242633 Root 6 = 21.715232542559 Root 7 = 24.601405571984 Root 8 = 24.601405571984 Root 9 = 26.332816684457 Root 10 = 27.260448221481 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.97D-04 Max= 6.12D-05 Root I= 2 Norm= 7.18D-04 Max= 1.19D-04 Root I= 3 Norm= 3.09D-04 Max= 5.68D-05 Root I= 4 Norm= 3.09D-04 Max= 5.53D-05 Root I= 5 Norm= 1.38D-03 Max= 2.99D-04 Root I= 6 Norm= 8.77D-03 Max= 1.32D-03 Root I= 7 Norm= 2.63D-03 Max= 7.80D-04 Root I= 8 Norm= 2.63D-03 Max= 8.10D-04 Root I= 9 Norm= 1.06D-02 Max= 1.87D-03 Root I= 10 Norm= 1.62D-02 Max= 3.27D-03 Root I= 11 Norm= 8.03D-01 Max= 7.01D-01 Root I= 12 Norm= 8.03D-01 Max= 7.23D-01 Root I= 13 Norm= 9.27D-01 Max= 7.47D-01 Root I= 14 Norm= 9.27D-01 Max= 7.43D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 11.571152103755 Root 2 = 14.615169922566 Root 3 = 18.439908633663 Root 4 = 18.439908633663 Root 5 = 19.527575187954 Root 6 = 21.715374570465 Root 7 = 24.601195744948 Root 8 = 24.601195744948 Root 9 = 26.331970926522 Root 10 = 27.257664760813 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.81D-05 Max= 9.09D-06 Root I= 2 Norm= 1.16D-04 Max= 1.71D-05 Root I= 3 Norm= 3.10D-05 Max= 8.89D-06 Root I= 4 Norm= 3.10D-05 Max= 8.88D-06 Root I= 5 Norm= 2.27D-04 Max= 3.71D-05 Root I= 6 Norm= 1.64D-03 Max= 2.74D-04 Root I= 7 Norm= 5.23D-04 Max= 6.94D-05 Root I= 8 Norm= 5.23D-04 Max= 6.76D-05 Root I= 9 Norm= 1.99D-03 Max= 3.66D-04 Root I= 10 Norm= 2.98D-03 Max= 4.63D-04 Root I= 11 Norm= 9.33D-01 Max= 7.39D-01 Root I= 12 Norm= 9.33D-01 Max= 6.91D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 11.571151934719 Root 2 = 14.615171861096 Root 3 = 18.439908696883 Root 4 = 18.439908696883 Root 5 = 19.527573368147 Root 6 = 21.715421776965 Root 7 = 24.601208307960 Root 8 = 24.601208307960 Root 9 = 26.331920895116 Root 10 = 27.256636663448 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.78D-06 Max= 9.44D-07 Root I= 2 Norm= 1.47D-05 Max= 2.91D-06 Root I= 3 Norm= 6.08D-06 Max= 8.22D-07 Root I= 4 Norm= 6.08D-06 Max= 1.06D-06 Root I= 5 Norm= 2.49D-05 Max= 3.78D-06 Root I= 6 Norm= 2.46D-04 Max= 4.58D-05 Root I= 7 Norm= 5.53D-05 Max= 1.12D-05 Root I= 8 Norm= 5.53D-05 Max= 1.12D-05 Root I= 9 Norm= 3.38D-04 Max= 5.30D-05 Root I= 10 Norm= 5.18D-04 Max= 8.87D-05 Root I= 11 Norm= 9.22D-01 Max= 7.05D-01 Root I= 12 Norm= 9.22D-01 Max= 7.03D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 103, NOld= 92, NNew= 11 Right eigenvalues (eV) at iteration 8 Root 1 = 11.571151887813 Root 2 = 14.615171961780 Root 3 = 18.439908745030 Root 4 = 18.439908745030 Root 5 = 19.527572991038 Root 6 = 21.715437652296 Root 7 = 24.601207633002 Root 8 = 24.601207633002 Root 9 = 26.331925857827 Root 10 = 27.256449241676 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.38D-06 Max= 5.39D-07 Root I= 2 Norm= 2.56D-06 Max= 4.08D-07 Root I= 3 Norm= 1.47D-06 Max= 2.13D-07 Root I= 4 Norm= 1.49D-06 Max= 1.93D-07 Root I= 5 Norm= 3.24D-06 Max= 4.90D-07 Root I= 6 Norm= 4.86D-05 Max= 7.89D-06 Root I= 7 Norm= 6.33D-06 Max= 1.06D-06 Root I= 8 Norm= 6.33D-06 Max= 9.68D-07 Root I= 9 Norm= 5.89D-05 Max= 1.04D-05 Root I= 10 Norm= 8.88D-05 Max= 1.39D-05 Root I= 11 Norm= 9.27D-01 Max= 7.05D-01 Root I= 12 Norm= 9.27D-01 Max= 6.63D-01 New vectors created: 9 Right Eigenvector. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 103, NNew= 9 Right eigenvalues (eV) at iteration 9 Root 1 = 11.571151903010 Root 2 = 14.615171974320 Root 3 = 18.439908735738 Root 4 = 18.439908736009 Root 5 = 19.527572803744 Root 6 = 21.715438639370 Root 7 = 24.601207661668 Root 8 = 24.601207661668 Root 9 = 26.331926562779 Root 10 = 27.256412632334 Norms of the Right Residuals Root I= 1 Norm= 3.35D-06 Max= 5.05D-07 Root I= 2 Norm= 8.26D-07 Max= 1.48D-07 Root I= 3 Norm= 2.37D-07 Max= 3.80D-08 Root I= 4 Norm= 2.93D-07 Max= 4.45D-08 Root I= 5 Norm= 1.79D-06 Max= 2.90D-07 Root I= 6 Norm= 7.10D-06 Max= 1.29D-06 Root I= 7 Norm= 9.52D-07 Max= 1.38D-07 Root I= 8 Norm= 9.53D-07 Max= 1.28D-07 Root I= 9 Norm= 1.03D-05 Max= 2.04D-06 Root I= 10 Norm= 1.72D-05 Max= 3.06D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 112, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 11.571151889106 Root 2 = 14.615171972988 Root 3 = 18.439908736229 Root 4 = 18.439908736229 Root 5 = 19.527572779997 Root 6 = 21.715438725038 Root 7 = 24.601207700579 Root 8 = 24.601207700579 Root 9 = 26.331926848747 Root 10 = 27.256410564339 Norms of the Right Residuals Root I= 1 Norm= 3.31D-06 Max= 4.79D-07 Root I= 2 Norm= 7.74D-07 Max= 1.19D-07 Root I= 3 Norm= 2.17D-07 Max= 4.07D-08 Root I= 4 Norm= 2.08D-07 Max= 3.44D-08 Root I= 5 Norm= 1.69D-06 Max= 2.89D-07 Root I= 6 Norm= 2.08D-06 Max= 4.14D-07 Root I= 7 Norm= 2.23D-07 Max= 3.42D-08 Root I= 8 Norm= 2.07D-07 Max= 3.04D-08 Root I= 9 Norm= 2.07D-06 Max= 3.94D-07 Root I= 10 Norm= 1.84D-06 Max= 2.91D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 118, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 11.571151889106 Root 2 = 14.615171972988 Root 3 = 18.439908736250 Root 4 = 18.439908736250 Root 5 = 19.527572779997 Root 6 = 21.715438725038 Root 7 = 24.601207702374 Root 8 = 24.601207702911 Root 9 = 26.331926848747 Root 10 = 27.256410564339 Norms of the Right Residuals Root I= 1 Norm= 3.31D-06 Max= 4.79D-07 Root I= 2 Norm= 7.74D-07 Max= 1.19D-07 Root I= 3 Norm= 1.57D-07 Max= 2.31D-08 Root I= 4 Norm= 1.39D-07 Max= 2.03D-08 Root I= 5 Norm= 1.69D-06 Max= 2.89D-07 Root I= 6 Norm= 2.08D-06 Max= 4.14D-07 Root I= 7 Norm= 2.33D-07 Max= 3.42D-08 Root I= 8 Norm= 2.10D-07 Max= 3.49D-08 Root I= 9 Norm= 2.07D-06 Max= 3.94D-07 Root I= 10 Norm= 1.84D-06 Max= 2.91D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 125, NOld= 122, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 11.571151889106 Root 2 = 14.615171972988 Root 3 = 18.439908736175 Root 4 = 18.439908736236 Root 5 = 19.527572779997 Root 6 = 21.715438725038 Root 7 = 24.601207702618 Root 8 = 24.601207703374 Root 9 = 26.331926848747 Root 10 = 27.256410564338 Norms of the Right Residuals Root I= 1 Norm= 3.31D-06 Max= 4.79D-07 Root I= 2 Norm= 7.74D-07 Max= 1.19D-07 Root I= 3 Norm= 1.87D-07 Max= 3.71D-08 Root I= 4 Norm= 1.73D-07 Max= 3.18D-08 Root I= 5 Norm= 1.69D-06 Max= 2.89D-07 Root I= 6 Norm= 2.08D-06 Max= 4.14D-07 Root I= 7 Norm= 1.76D-07 Max= 3.52D-08 Root I= 8 Norm= 1.38D-07 Max= 2.51D-08 Root I= 9 Norm= 2.07D-06 Max= 3.94D-07 Root I= 10 Norm= 1.84D-06 Max= 2.91D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 128, NOld= 125, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 11.571151889106 Root 2 = 14.615171972988 Root 3 = 18.439908736211 Root 4 = 18.439908736211 Root 5 = 19.527572779997 Root 6 = 21.715438725038 Root 7 = 24.601207702881 Root 8 = 24.601207703300 Root 9 = 26.331926848747 Root 10 = 27.256410564338 Norms of the Right Residuals Root I= 1 Norm= 3.31D-06 Max= 4.79D-07 Root I= 2 Norm= 7.74D-07 Max= 1.19D-07 Root I= 3 Norm= 1.39D-07 Max= 2.01D-08 Root I= 4 Norm= 1.38D-07 Max= 1.83D-08 Root I= 5 Norm= 1.69D-06 Max= 2.89D-07 Root I= 6 Norm= 2.08D-06 Max= 4.14D-07 Root I= 7 Norm= 1.98D-07 Max= 3.72D-08 Root I= 8 Norm= 1.70D-07 Max= 3.02D-08 Root I= 9 Norm= 2.07D-06 Max= 3.94D-07 Root I= 10 Norm= 1.84D-06 Max= 2.91D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 130, NOld= 128, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 11.571151889106 Root 2 = 14.615171972988 Root 3 = 18.439908736211 Root 4 = 18.439908736211 Root 5 = 19.527572779997 Root 6 = 21.715438725038 Root 7 = 24.601207702891 Root 8 = 24.601207703465 Root 9 = 26.331926848747 Root 10 = 27.256410564339 Norms of the Right Residuals Root I= 1 Norm= 3.31D-06 Max= 4.79D-07 Root I= 2 Norm= 7.74D-07 Max= 1.19D-07 Root I= 3 Norm= 2.16D-07 Max= 2.65D-08 Root I= 4 Norm= 2.73D-07 Max= 3.70D-08 Root I= 5 Norm= 1.69D-06 Max= 2.89D-07 Root I= 6 Norm= 2.08D-06 Max= 4.14D-07 Root I= 7 Norm= 1.62D-07 Max= 2.21D-08 Root I= 8 Norm= 1.37D-07 Max= 2.59D-08 Root I= 9 Norm= 2.07D-06 Max= 3.94D-07 Root I= 10 Norm= 1.84D-06 Max= 2.91D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 131 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 132 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 132, NOld= 130, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 11.571151889106 Root 2 = 14.615171972988 Root 3 = 18.439908736122 Root 4 = 18.439908736161 Root 5 = 19.527572779997 Root 6 = 21.715438725038 Root 7 = 24.601207702891 Root 8 = 24.601207703465 Root 9 = 26.331926848747 Root 10 = 27.256410564338 Norms of the Right Residuals Root I= 1 Norm= 3.31D-06 Max= 4.79D-07 Root I= 2 Norm= 7.74D-07 Max= 1.19D-07 Root I= 3 Norm= 1.33D-07 Max= 2.17D-08 Root I= 4 Norm= 1.02D-07 Max= 1.62D-08 Root I= 5 Norm= 1.69D-06 Max= 2.89D-07 Root I= 6 Norm= 2.08D-06 Max= 4.14D-07 Root I= 7 Norm= 1.62D-07 Max= 2.21D-08 Root I= 8 Norm= 1.37D-07 Max= 2.59D-08 Root I= 9 Norm= 2.07D-06 Max= 3.94D-07 Root I= 10 Norm= 1.84D-06 Max= 2.91D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.425232025994 11.571151889106 107.149390769583 2 0.537097710573 14.615171972988 84.832520459662 3 0.677654206440 18.439908736122 67.236876991222 4 0.677654206442 18.439908736161 67.236876991079 5 0.717625126312 19.527572779997 63.491857866228 6 0.798027723852 21.715438725038 57.094949409908 7 0.904077787040 24.601207702891 50.397602036192 8 0.904077787061 24.601207703465 50.397602035015 9 0.967680548103 26.331926848747 47.085117718189 10 1.001654700991 27.256410564338 45.488083344407 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 11.5712 eV 107.15 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.691638 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.691638 ---------------------------------------------- Excited State 2: Singlet-A 14.6152 eV 84.83 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.690821 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.690821 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 0.167711 ---------------------------------------------- Excited State 3: Singlet-A 18.4399 eV 67.24 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.222967 1 1 6 1 0.657194 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.222967 1 1 6 1 0.657194 ---------------------------------------------- Excited State 4: Singlet-A 18.4399 eV 67.24 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.634784 1 1 6 1 0.280479 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.634784 1 1 6 1 0.280479 ---------------------------------------------- Excited State 5: Singlet-A 19.5276 eV 63.49 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.687672 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.687672 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.115439 1 1 1 1 3 1 2 1 0.115439 ---------------------------------------------- Excited State 6: Singlet-A 21.7154 eV 57.09 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.343256 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.343256 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.688057 1 1 1 1 2 1 4 1 0.348365 1 1 1 1 4 1 2 1 0.348365 1 1 1 1 4 1 4 1 -0.115412 ---------------------------------------------- Excited State 7: Singlet-A 24.6012 eV 50.40 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.437696 1 1 9 1 -0.449213 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.437696 1 1 9 1 -0.449213 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.211366 1 1 1 1 2 1 6 1 0.149900 1 1 1 1 4 1 5 1 -0.135605 1 1 1 1 5 1 2 1 0.211366 1 1 1 1 5 1 4 1 -0.135605 1 1 1 1 6 1 2 1 0.149900 ---------------------------------------------- Excited State 8: Singlet-A 24.6012 eV 50.40 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.626421 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.626421 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.252236 1 1 1 1 4 1 5 1 -0.161826 1 1 1 1 5 1 2 1 0.252236 1 1 1 1 5 1 4 1 -0.161826 ---------------------------------------------- Excited State 9: Singlet-A 26.3319 eV 47.09 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.588046 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.588046 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.464985 1 1 1 1 2 1 4 1 -0.135002 1 1 1 1 4 1 2 1 -0.135002 ---------------------------------------------- Excited State 10: Singlet-A 27.2564 eV 45.49 nm f=? Right Eigenvector Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.533692 1 1 1 1 3 1 2 1 -0.533692 1 1 1 1 3 1 4 1 0.399815 1 1 1 1 4 1 3 1 0.399815 Total Energy, E(EOM-CCSD) = -0.153214091813 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:22:43 2020, MaxMem= 33554432 cpu: 8.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 10 1.889726 Leave Link 108 at Fri Dec 4 12:22:43 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.000000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.000000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1002.9102006 1002.9102006 Leave Link 202 at Fri Dec 4 12:22:43 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.5291772086 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:22:44 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.71D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:22:44 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:22:44 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:22:44 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.15684170111061 Leave Link 401 at Fri Dec 4 12:22:44 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071919. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.10222761692475 DIIS: error= 5.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.10222761692475 IErMin= 1 ErrMin= 5.05D-03 ErrMax= 5.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 2.41D-04 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.343 Goal= None Shift= 0.000 GapD= 2.343 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.68D-05 MaxDP=1.24D-03 OVMax= 8.94D-03 Cycle 2 Pass 1 IDiag 1: E= -1.10246274806758 Delta-E= -0.000235131143 Rises=F Damp=F DIIS: error= 7.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.10246274806758 IErMin= 2 ErrMin= 7.47D-04 ErrMax= 7.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 2.41D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.47D-03 Coeff-Com: -0.109D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.636 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=3.63D-04 DE=-2.35D-04 OVMax= 1.86D-03 Cycle 3 Pass 1 IDiag 1: E= -1.10246941370331 Delta-E= -0.000006665636 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.10246941370331 IErMin= 3 ErrMin= 5.45D-05 ErrMax= 5.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 3.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-01-0.224D+00 0.120D+01 Coeff: 0.195D-01-0.224D+00 0.120D+01 Gap= 0.636 Goal= None Shift= 0.000 RMSDP=5.81D-06 MaxDP=1.42D-04 DE=-6.67D-06 OVMax= 2.85D-04 Cycle 4 Pass 1 IDiag 1: E= -1.10246953243309 Delta-E= -0.000000118730 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.10246953243309 IErMin= 4 ErrMin= 4.98D-06 ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-10 BMatP= 4.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-02 0.339D-01-0.235D+00 0.120D+01 Coeff: -0.269D-02 0.339D-01-0.235D+00 0.120D+01 Gap= 0.636 Goal= None Shift= 0.000 RMSDP=9.44D-07 MaxDP=2.71D-05 DE=-1.19D-07 OVMax= 2.76D-05 Cycle 5 Pass 1 IDiag 1: E= -1.10246953349917 Delta-E= -0.000000001066 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.10246953349917 IErMin= 5 ErrMin= 2.76D-07 ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-13 BMatP= 4.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.287D-02 0.217D-01-0.146D+00 0.113D+01 Coeff: 0.217D-03-0.287D-02 0.217D-01-0.146D+00 0.113D+01 Gap= 0.636 Goal= None Shift= 0.000 RMSDP=6.44D-08 MaxDP=1.90D-06 DE=-1.07D-09 OVMax= 1.15D-06 Cycle 6 Pass 1 IDiag 1: E= -1.10246953350128 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.10246953350128 IErMin= 6 ErrMin= 1.15D-08 ErrMax= 1.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-15 BMatP= 9.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-04 0.159D-03-0.125D-02 0.895D-02-0.958D-01 0.109D+01 Coeff: -0.119D-04 0.159D-03-0.125D-02 0.895D-02-0.958D-01 0.109D+01 Gap= 0.636 Goal= None Shift= 0.000 RMSDP=2.03D-09 MaxDP=5.33D-08 DE=-2.10D-12 OVMax= 3.13D-08 SCF Done: E(RHF) = -1.10246953350 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.1983 KE= 9.200216655979D-01 PE=-3.130503305697D+00 EE= 5.788348980077D-01 Leave Link 502 at Fri Dec 4 12:22:44 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.32531651D+02 Leave Link 801 at Fri Dec 4 12:22:45 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 11.163208733032500 Root 2 : 14.389456479483760 Root 3 : 18.197742962323120 Root 4 : 18.197742962323250 Root 5 : 19.018219097896600 Root 6 : 24.712153313414140 Root 7 : 25.169276830310760 Root 8 : 25.169276830310950 Root 9 : 33.876311139202290 Root 10 : 35.313314300477000 Root 11 : 39.869333895079810 Root 12 : 50.131132306006680 Root 13 : 50.131132306007140 Root 14 : 54.621908037388970 Root 15 : 54.621908037388980 Root 16 : 55.759202963650620 Root 17 : 60.781107803590500 Root 18 : 60.781107803591300 Root 19 : 64.841159938721420 Root 20 : 64.841159938721870 Root 21 : 68.660420521085870 Root 22 : 68.660420521086070 Root 23 : 70.971886884655130 Root 24 : 82.755776341872800 Root 25 : 87.822529043062900 Root 26 : 87.822529043062960 Root 27 : 89.622702083525950 Root 28 : 91.945237135840390 Root 29 : 118.606008626371100 Root 30 : 120.347542225071700 Root 31 : 120.347542225072000 Root 32 : 127.009156363269600 Root 33 : 128.709710792633000 Root 34 : 128.709710792633800 Root 35 : 155.033779964904000 Root 36 : 155.033779964904300 Root 37 : 158.300007923038800 Root 38 : 158.300007923039600 Root 39 : 168.288416705631400 Root 40 : 173.944103763729600 Iteration 2 Dimension 66 NMult 40 NNew 26 CISAX will form 26 AO SS matrices at one time. NMat= 26 NSing= 26 JSym2X= 0. Root 1 has converged. Root 2 has converged. New state 3 was old state 4 Root 3 not converged, maximum delta is 0.057916428499606 New state 4 was old state 3 Root 4 not converged, maximum delta is 0.057916428499606 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.186970436540856 Root 8 not converged, maximum delta is 0.186970436540856 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 11.163172103427050 Change is -0.000036629605457 Root 2 : 14.389376791213120 Change is -0.000079688270644 Root 3 : 18.197684477421670 Change is -0.000058484901580 Root 4 : 18.197684477421720 Change is -0.000058484901396 Root 5 : 19.018101443638640 Change is -0.000117654257962 Root 6 : 24.712130107836810 Change is -0.000023205577332 Root 7 : 25.169263408338400 Change is -0.000013421972364 Root 8 : 25.169263408338790 Change is -0.000013421972165 Root 9 : 33.876283857398530 Change is -0.000027281803767 Root 10 : 35.313016771293200 Change is -0.000297529183799 Root 11 : 39.869088539693000 Change is -0.000245355386814 Root 12 : 50.130374790836230 Change is -0.000757515170461 Root 13 : 50.130374790836630 Change is -0.000757515170503 Root 14 : 54.621529654542610 Change is -0.000378382846363 Root 15 : 54.621529654542640 Change is -0.000378382846339 Root 16 : 55.758851219991890 Change is -0.000351743658724 Root 17 : 60.780940872303930 Change is -0.000166931286576 Root 18 : 60.780940872304360 Change is -0.000166931286938 Root 19 : 64.840107921427970 Change is -0.001052017293441 Root 20 : 64.840107921428360 Change is -0.001052017293526 Root 21 : 68.660020919740460 Change is -0.000399601345410 Root 22 : 68.660020919740690 Change is -0.000399601345386 Root 23 : 70.971688471283060 Change is -0.000198413372080 Root 24 : 82.754392232855520 Change is -0.001384109017280 Root 25 : 87.822174028954730 Change is -0.000355014108165 Root 26 : 87.822174028954920 Change is -0.000355014108044 Root 27 : 89.621324327998890 Change is -0.001377755527061 Root 28 : 91.943692277445290 Change is -0.001544858395093 Root 29 : 118.603602855620900 Change is -0.002405770750235 Root 30 : 120.345666092978000 Change is -0.001876132093634 Root 31 : 120.345666092978100 Change is -0.001876132093852 Root 32 : 127.007534045207400 Change is -0.001622318062214 Root 33 : 128.708322396496800 Change is -0.001388396136142 Root 34 : 128.708322396497700 Change is -0.001388396136045 Root 35 : 155.033570588281300 Change is -0.000209376622728 Root 36 : 155.033570588282100 Change is -0.000209376622269 Root 37 : 158.300007923038900 Change is 0.000000000000097 Root 38 : 158.300007923039800 Change is 0.000000000000193 Root 39 : 168.287785143806800 Change is -0.000631561824561 Root 40 : 173.944103763729500 Change is -0.000000000000097 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.5516 2.4074 0.6584 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.4019 1.2368 0.0000 1.6912 0.7540 4 1.2368 0.4019 0.0000 1.6912 0.7540 5 0.0000 0.0000 -0.6464 0.4179 0.1947 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0099 0.0001 0.0001 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4978 0.2478 0.4027 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.2144 -0.6598 0.0000 0.4814 0.4799 4 -0.6598 -0.2144 0.0000 0.4814 0.4799 5 0.0000 0.0000 0.3133 0.0981 0.0936 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0473 0.0022 0.0012 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.6235 0.2026 0.0000 4 0.2026 -0.6235 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 -0.2480 -0.1126 0.0000 8 -0.1126 0.2480 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.9408 0.0000 0.0000 0.0000 2 -0.7592 -0.7592 -0.6610 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.2026 -0.6235 4 0.0000 0.0000 0.0000 0.0000 -0.6235 -0.2026 5 0.0000 0.0000 0.5920 0.0000 0.0000 0.0000 6 -0.4113 -0.4113 1.7155 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.5154 1.1348 8 0.0000 0.0000 0.0000 0.0000 1.1348 0.5154 9 0.0000 0.0000 0.0893 0.0000 0.0000 0.0000 10 0.5677 0.5677 -0.0058 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 177.1719 -177.1838 0.0000 -0.0040 4 -177.1838 177.1719 0.0000 -0.0040 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.7724 0.7724 0.5149 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0862 -0.8161 0.0000 0.9023 0.6015 4 -0.8161 -0.0862 0.0000 0.9023 0.6015 5 0.0000 0.0000 -0.2025 0.2025 0.1350 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0005 0.0005 0.0003 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 11.1632 eV 111.07 nm f=0.6584 =0.000 1 -> 2 0.70628 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 14.3894 eV 86.16 nm f=0.0000 =0.000 1 -> 3 0.70687 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 18.1977 eV 68.13 nm f=0.7540 =0.000 1 -> 5 0.26325 1 -> 6 0.65619 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 18.1977 eV 68.13 nm f=0.7540 =0.000 1 -> 5 0.65619 1 -> 6 -0.26325 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 19.0181 eV 65.19 nm f=0.1947 =0.000 1 -> 4 0.70605 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 24.7121 eV 50.17 nm f=0.0000 =0.000 1 -> 7 0.70500 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 25.1693 eV 49.26 nm f=0.0000 =0.000 1 -> 8 0.57162 1 -> 9 -0.41556 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 25.1693 eV 49.26 nm f=0.0000 =0.000 1 -> 8 0.41556 1 -> 9 0.57162 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 33.8763 eV 36.60 nm f=0.0001 =0.000 1 -> 10 0.70603 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.3130 eV 35.11 nm f=0.0000 =0.000 1 -> 11 0.70501 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.195260010588 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:22:46 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.32531651D+02 Leave Link 801 at Fri Dec 4 12:22:46 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275795 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1418817524D-01 E2= -0.3467018682D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1007069102D+01 E2 = -0.3467018682D-01 EUMP2 = -0.11371397203248D+01 Leave Link 804 at Fri Dec 4 12:22:47 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.49190669D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 3.6315532D-02 conv= 1.00D-06. RLE energy= -0.0416652680 E3= -0.63178190D-02 EUMP3= -0.11434575393D+01 E4(DQ)= -0.21310647D-02 UMP4(DQ)= -0.11455886040D+01 E4(SDQ)= -0.23196528D-02 UMP4(SDQ)= -0.11457771921D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.40490882E-01 E(Corr)= -1.1429604152 NORM(A)= 0.10121507D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2213381D-02 conv= 1.00D-06. RLE energy= -0.0445596532 DE(Corr)= -0.43445218E-01 E(CORR)= -1.1459147518 Delta=-2.95D-03 NORM(A)= 0.10147861D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4154669D-03 conv= 1.00D-06. RLE energy= -0.0446556389 DE(Corr)= -0.44535872E-01 E(CORR)= -1.1470054051 Delta=-1.09D-03 NORM(A)= 0.10151072D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.8630129D-04 conv= 1.00D-06. RLE energy= -0.0446841780 DE(Corr)= -0.44669303E-01 E(CORR)= -1.1471388360 Delta=-1.33D-04 NORM(A)= 0.10151548D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.1964751D-05 conv= 1.00D-06. RLE energy= -0.0446812233 DE(Corr)= -0.44682075E-01 E(CORR)= -1.1471516083 Delta=-1.28D-05 NORM(A)= 0.10151531D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.4691836D-06 conv= 1.00D-06. RLE energy= -0.0446813050 DE(Corr)= -0.44681269E-01 E(CORR)= -1.1471508021 Delta= 8.06D-07 NORM(A)= 0.10151531D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.1844370D-07 conv= 1.00D-06. RLE energy= -0.0446812852 DE(Corr)= -0.44681278E-01 E(CORR)= -1.1471508115 Delta=-9.43D-09 NORM(A)= 0.10151531D+01 CI/CC converged in 7 iterations to DelEn=-9.43D-09 Conv= 1.00D-08 ErrA1= 8.18D-07 Conv= 1.00D-06 Largest amplitude= 7.19D-02 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 12.357360879288 Root 2 = 15.543848480279 Root 3 = 19.365092439560 Root 4 = 19.365092439560 Root 5 = 20.242642878061 Root 6 = 25.904848570934 Root 7 = 26.349739391035 Root 8 = 26.349739391035 Root 9 = 35.063431515595 Root 10 = 36.501650735810 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.86D-01 Max= 1.02D-01 Root I= 2 Norm= 3.46D-01 Max= 1.54D-01 Root I= 3 Norm= 3.83D-01 Max= 1.08D-01 Root I= 4 Norm= 3.83D-01 Max= 1.08D-01 Root I= 5 Norm= 4.83D-01 Max= 9.92D-02 Root I= 6 Norm= 3.82D-01 Max= 1.19D-01 Root I= 7 Norm= 3.56D-01 Max= 8.20D-02 Root I= 8 Norm= 3.56D-01 Max= 8.53D-02 Root I= 9 Norm= 3.50D-01 Max= 7.29D-02 Root I= 10 Norm= 4.66D-01 Max= 9.11D-02 Root I= 11 Norm= 8.08D-01 Max= 6.84D-01 Root I= 12 Norm= 8.08D-01 Max= 6.83D-01 Root I= 13 Norm= 1.03D+00 Max= 9.33D-01 Root I= 14 Norm= 1.03D+00 Max= 8.97D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 11.274911063957 Root 2 = 14.506481511278 Root 3 = 18.253581726222 Root 4 = 18.253581726222 Root 5 = 19.083455467054 Root 6 = 23.471816176205 Root 7 = 24.474743350094 Root 8 = 24.474743350094 Root 9 = 32.459423706963 Root 10 = 33.146789353949 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.04D-01 Max= 2.28D-02 Root I= 2 Norm= 1.23D-01 Max= 2.75D-02 Root I= 3 Norm= 9.32D-02 Max= 2.25D-02 Root I= 4 Norm= 9.32D-02 Max= 2.60D-02 Root I= 5 Norm= 1.41D-01 Max= 2.02D-02 Root I= 6 Norm= 3.37D-01 Max= 7.96D-02 Root I= 7 Norm= 1.84D-01 Max= 9.38D-02 Root I= 8 Norm= 1.84D-01 Max= 8.18D-02 Root I= 9 Norm= 4.00D-01 Max= 1.01D-01 Root I= 10 Norm= 3.10D-01 Max= 7.67D-02 Root I= 11 Norm= 7.28D-01 Max= 6.92D-01 Root I= 12 Norm= 7.28D-01 Max= 5.54D-01 Root I= 13 Norm= 1.08D+00 Max= 9.23D-01 Root I= 14 Norm= 1.08D+00 Max= 7.85D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 11.225130505826 Root 2 = 14.439058476895 Root 3 = 18.205192427513 Root 4 = 18.205192427513 Root 5 = 18.989116289779 Root 6 = 20.998329705004 Root 7 = 24.050392367817 Root 8 = 24.050392367817 Root 9 = 26.230261917237 Root 10 = 27.092727859854 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.72D-02 Max= 3.42D-03 Root I= 2 Norm= 2.99D-02 Max= 5.25D-03 Root I= 3 Norm= 1.69D-02 Max= 3.59D-03 Root I= 4 Norm= 1.69D-02 Max= 4.95D-03 Root I= 5 Norm= 4.57D-02 Max= 7.44D-03 Root I= 6 Norm= 2.25D-01 Max= 4.81D-02 Root I= 7 Norm= 6.36D-02 Max= 1.96D-02 Root I= 8 Norm= 6.36D-02 Max= 2.15D-02 Root I= 9 Norm= 2.75D-01 Max= 6.18D-02 Root I= 10 Norm= 2.78D-01 Max= 4.23D-02 Root I= 11 Norm= 7.33D-01 Max= 5.83D-01 Root I= 12 Norm= 7.33D-01 Max= 7.05D-01 Root I= 13 Norm= 1.00D+00 Max= 7.46D-01 Root I= 14 Norm= 1.00D+00 Max= 6.28D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 11.223952984253 Root 2 = 14.436651571446 Root 3 = 18.204682168663 Root 4 = 18.204682168663 Root 5 = 18.983640281671 Root 6 = 20.608034214036 Root 7 = 24.028928805906 Root 8 = 24.028928805906 Root 9 = 25.717922245877 Root 10 = 26.340205411919 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.83D-03 Max= 4.82D-04 Root I= 2 Norm= 5.92D-03 Max= 1.07D-03 Root I= 3 Norm= 2.61D-03 Max= 3.57D-04 Root I= 4 Norm= 2.61D-03 Max= 3.48D-04 Root I= 5 Norm= 9.31D-03 Max= 1.53D-03 Root I= 6 Norm= 4.91D-02 Max= 8.10D-03 Root I= 7 Norm= 1.29D-02 Max= 4.00D-03 Root I= 8 Norm= 1.29D-02 Max= 3.50D-03 Root I= 9 Norm= 6.15D-02 Max= 1.33D-02 Root I= 10 Norm= 6.93D-02 Max= 1.18D-02 Root I= 11 Norm= 7.10D-01 Max= 6.58D-01 Root I= 12 Norm= 7.10D-01 Max= 6.72D-01 Root I= 13 Norm= 9.53D-01 Max= 5.39D-01 Root I= 14 Norm= 9.53D-01 Max= 7.08D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 11.223899729392 Root 2 = 14.436532019277 Root 3 = 18.204655000024 Root 4 = 18.204655000024 Root 5 = 18.983108624332 Root 6 = 20.591090428685 Root 7 = 24.026642108331 Root 8 = 24.026642108331 Root 9 = 25.699365289117 Root 10 = 26.283043106941 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.97D-04 Max= 5.86D-05 Root I= 2 Norm= 8.65D-04 Max= 1.38D-04 Root I= 3 Norm= 2.84D-04 Max= 4.37D-05 Root I= 4 Norm= 2.84D-04 Max= 4.81D-05 Root I= 5 Norm= 1.58D-03 Max= 3.52D-04 Root I= 6 Norm= 8.28D-03 Max= 1.12D-03 Root I= 7 Norm= 2.84D-03 Max= 8.44D-04 Root I= 8 Norm= 2.84D-03 Max= 8.59D-04 Root I= 9 Norm= 1.06D-02 Max= 1.74D-03 Root I= 10 Norm= 1.44D-02 Max= 3.03D-03 Root I= 11 Norm= 6.87D-01 Max= 5.80D-01 Root I= 12 Norm= 6.87D-01 Max= 6.48D-01 Root I= 13 Norm= 9.10D-01 Max= 5.92D-01 Root I= 14 Norm= 9.10D-01 Max= 5.12D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 11.223900555738 Root 2 = 14.436575637108 Root 3 = 18.204660558319 Root 4 = 18.204660558319 Root 5 = 18.983159351434 Root 6 = 20.591251016145 Root 7 = 24.026375500102 Root 8 = 24.026375500102 Root 9 = 25.698491388508 Root 10 = 26.280660433683 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.75D-05 Max= 8.76D-06 Root I= 2 Norm= 1.40D-04 Max= 1.93D-05 Root I= 3 Norm= 3.96D-05 Max= 1.22D-05 Root I= 4 Norm= 3.96D-05 Max= 1.26D-05 Root I= 5 Norm= 2.59D-04 Max= 4.20D-05 Root I= 6 Norm= 1.60D-03 Max= 2.80D-04 Root I= 7 Norm= 5.95D-04 Max= 7.27D-05 Root I= 8 Norm= 5.95D-04 Max= 8.37D-05 Root I= 9 Norm= 2.01D-03 Max= 3.85D-04 Root I= 10 Norm= 2.70D-03 Max= 4.19D-04 Root I= 11 Norm= 9.66D-01 Max= 7.42D-01 Root I= 12 Norm= 9.66D-01 Max= 5.93D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 11.223900343111 Root 2 = 14.436578312521 Root 3 = 18.204660256485 Root 4 = 18.204660256485 Root 5 = 18.983157264764 Root 6 = 20.591293118567 Root 7 = 24.026390583109 Root 8 = 24.026390583109 Root 9 = 25.698431567086 Root 10 = 26.279736708233 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.77D-06 Max= 9.27D-07 Root I= 2 Norm= 1.66D-05 Max= 2.49D-06 Root I= 3 Norm= 7.61D-06 Max= 1.41D-06 Root I= 4 Norm= 7.58D-06 Max= 1.40D-06 Root I= 5 Norm= 2.85D-05 Max= 4.47D-06 Root I= 6 Norm= 2.83D-04 Max= 5.83D-05 Root I= 7 Norm= 6.14D-05 Max= 1.48D-05 Root I= 8 Norm= 6.14D-05 Max= 1.12D-05 Root I= 9 Norm= 4.63D-04 Max= 8.16D-05 Root I= 10 Norm= 4.73D-04 Max= 7.55D-05 Root I= 11 Norm= 9.72D-01 Max= 6.90D-01 Root I= 12 Norm= 9.72D-01 Max= 7.50D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 103, NOld= 92, NNew= 11 Right eigenvalues (eV) at iteration 8 Root 1 = 11.223900304895 Root 2 = 14.436578410780 Root 3 = 18.204660167735 Root 4 = 18.204660167795 Root 5 = 18.983156909651 Root 6 = 20.591303025237 Root 7 = 24.026389765447 Root 8 = 24.026389765447 Root 9 = 25.698433919174 Root 10 = 26.279593624118 Norms of the Right Residuals Root I= 1 Norm= 3.67D-06 Max= 5.22D-07 Root I= 2 Norm= 2.36D-06 Max= 3.68D-07 Root I= 3 Norm= 2.03D-06 Max= 2.57D-07 Root I= 4 Norm= 2.04D-06 Max= 2.82D-07 Root I= 5 Norm= 3.51D-06 Max= 5.65D-07 Root I= 6 Norm= 5.24D-05 Max= 8.55D-06 Root I= 7 Norm= 6.82D-06 Max= 1.11D-06 Root I= 8 Norm= 6.83D-06 Max= 1.11D-06 Root I= 9 Norm= 1.07D-04 Max= 1.78D-05 Root I= 10 Norm= 7.33D-05 Max= 1.17D-05 New vectors created: 7 Right Eigenvector. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 110, NOld= 103, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 11.223900307418 Root 2 = 14.436578384953 Root 3 = 18.204660138196 Root 4 = 18.204660138379 Root 5 = 18.983156666166 Root 6 = 20.591300303448 Root 7 = 24.026389799367 Root 8 = 24.026389799367 Root 9 = 25.698434867347 Root 10 = 26.279563981007 Norms of the Right Residuals Root I= 1 Norm= 3.66D-06 Max= 5.17D-07 Root I= 2 Norm= 1.02D-06 Max= 1.76D-07 Root I= 3 Norm= 2.31D-07 Max= 3.09D-08 Root I= 4 Norm= 3.25D-07 Max= 4.22D-08 Root I= 5 Norm= 1.88D-06 Max= 3.26D-07 Root I= 6 Norm= 7.94D-06 Max= 1.44D-06 Root I= 7 Norm= 1.14D-06 Max= 1.62D-07 Root I= 8 Norm= 1.14D-06 Max= 1.49D-07 Root I= 9 Norm= 1.98D-05 Max= 3.78D-06 Root I= 10 Norm= 1.45D-05 Max= 2.82D-06 New vectors created: 7 Right Eigenvector. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 110, NNew= 7 Right eigenvalues (eV) at iteration 10 Root 1 = 11.223900289992 Root 2 = 14.436578371573 Root 3 = 18.204660137831 Root 4 = 18.204660137850 Root 5 = 18.983156636219 Root 6 = 20.591299661923 Root 7 = 24.026389858874 Root 8 = 24.026389858874 Root 9 = 25.698435372824 Root 10 = 26.279562160931 Norms of the Right Residuals Root I= 1 Norm= 3.61D-06 Max= 5.35D-07 Root I= 2 Norm= 9.30D-07 Max= 1.31D-07 Root I= 3 Norm= 1.85D-07 Max= 2.41D-08 Root I= 4 Norm= 2.03D-07 Max= 3.46D-08 Root I= 5 Norm= 1.78D-06 Max= 3.22D-07 Root I= 6 Norm= 1.26D-06 Max= 2.21D-07 Root I= 7 Norm= 3.48D-07 Max= 3.79D-08 Root I= 8 Norm= 3.57D-07 Max= 3.83D-08 Root I= 9 Norm= 3.57D-06 Max= 5.89D-07 Root I= 10 Norm= 1.62D-06 Max= 2.34D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 117, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 11.223900289992 Root 2 = 14.436578371573 Root 3 = 18.204660137756 Root 4 = 18.204660137894 Root 5 = 18.983156636219 Root 6 = 20.591299661922 Root 7 = 24.026389862596 Root 8 = 24.026389863786 Root 9 = 25.698435372824 Root 10 = 26.279562160930 Norms of the Right Residuals Root I= 1 Norm= 3.61D-06 Max= 5.35D-07 Root I= 2 Norm= 9.30D-07 Max= 1.31D-07 Root I= 3 Norm= 1.41D-07 Max= 1.78D-08 Root I= 4 Norm= 1.47D-07 Max= 2.64D-08 Root I= 5 Norm= 1.78D-06 Max= 3.22D-07 Root I= 6 Norm= 1.26D-06 Max= 2.21D-07 Root I= 7 Norm= 2.19D-07 Max= 2.93D-08 Root I= 8 Norm= 1.34D-07 Max= 1.96D-08 Root I= 9 Norm= 3.57D-06 Max= 5.89D-07 Root I= 10 Norm= 1.62D-06 Max= 2.34D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 Right eigenvalues (eV) at iteration 12 Root 1 = 11.223900289992 Root 2 = 14.436578371573 Root 3 = 18.204660137853 Root 4 = 18.204660137915 Root 5 = 18.983156636218 Root 6 = 20.591299661923 Root 7 = 24.026389863070 Root 8 = 24.026389863764 Root 9 = 25.698435372824 Root 10 = 26.279562160931 Norms of the Right Residuals Root I= 1 Norm= 3.61D-06 Max= 5.35D-07 Root I= 2 Norm= 9.30D-07 Max= 1.31D-07 Root I= 3 Norm= 1.49D-07 Max= 1.88D-08 Root I= 4 Norm= 1.59D-07 Max= 2.95D-08 Root I= 5 Norm= 1.78D-06 Max= 3.22D-07 Root I= 6 Norm= 1.26D-06 Max= 2.21D-07 Root I= 7 Norm= 2.02D-07 Max= 2.87D-08 Root I= 8 Norm= 1.40D-07 Max= 1.99D-08 Root I= 9 Norm= 3.57D-06 Max= 5.89D-07 Root I= 10 Norm= 1.62D-06 Max= 2.34D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 126, NOld= 123, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 11.223900289992 Root 2 = 14.436578371573 Root 3 = 18.204660137872 Root 4 = 18.204660137885 Root 5 = 18.983156636218 Root 6 = 20.591299661922 Root 7 = 24.026389863739 Root 8 = 24.026389863764 Root 9 = 25.698435372824 Root 10 = 26.279562160930 Norms of the Right Residuals Root I= 1 Norm= 3.61D-06 Max= 5.35D-07 Root I= 2 Norm= 9.30D-07 Max= 1.31D-07 Root I= 3 Norm= 2.60D-07 Max= 3.05D-08 Root I= 4 Norm= 2.55D-07 Max= 3.88D-08 Root I= 5 Norm= 1.78D-06 Max= 3.22D-07 Root I= 6 Norm= 1.26D-06 Max= 2.21D-07 Root I= 7 Norm= 5.58D-07 Max= 8.27D-08 Root I= 8 Norm= 5.42D-07 Max= 8.24D-08 Root I= 9 Norm= 3.57D-06 Max= 5.89D-07 Root I= 10 Norm= 1.62D-06 Max= 2.34D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 130, NOld= 126, NNew= 4 Right eigenvalues (eV) at iteration 14 Root 1 = 11.223900289992 Root 2 = 14.436578371573 Root 3 = 18.204660137797 Root 4 = 18.204660137876 Root 5 = 18.983156636218 Root 6 = 20.591299661923 Root 7 = 24.026389863812 Root 8 = 24.026389864471 Root 9 = 25.698435372824 Root 10 = 26.279562160931 Norms of the Right Residuals Root I= 1 Norm= 3.61D-06 Max= 5.35D-07 Root I= 2 Norm= 9.30D-07 Max= 1.31D-07 Root I= 3 Norm= 1.06D-07 Max= 1.43D-08 Root I= 4 Norm= 1.30D-07 Max= 1.64D-08 Root I= 5 Norm= 1.78D-06 Max= 3.22D-07 Root I= 6 Norm= 1.26D-06 Max= 2.21D-07 Root I= 7 Norm= 1.27D-07 Max= 2.17D-08 Root I= 8 Norm= 4.96D-08 Max= 1.08D-08 Root I= 9 Norm= 3.57D-06 Max= 5.89D-07 Root I= 10 Norm= 1.62D-06 Max= 2.34D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.412470763984 11.223900289992 110.464441360508 2 0.530534516201 14.436578371573 85.881975874654 3 0.669008979151 18.204660137797 68.105741389032 4 0.669008979154 18.204660137876 68.105741388734 5 0.697618200292 18.983156636218 65.312734819586 6 0.756716371629 20.591299661923 60.211929104830 7 0.882953619228 24.026389863812 51.603336266820 8 0.882953619252 24.026389864471 51.603336265404 9 0.944400163718 25.698435372824 48.245811755961 10 0.965756181151 26.279562160931 47.178939581545 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 11.2239 eV 110.46 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.692191 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.692191 ---------------------------------------------- Excited State 2: Singlet-A 14.4366 eV 85.88 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.690170 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.690170 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 0.166208 ---------------------------------------------- Excited State 3: Singlet-A 18.2047 eV 68.11 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.693568 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.693568 ---------------------------------------------- Excited State 4: Singlet-A 18.2047 eV 68.11 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.281388 1 1 6 1 -0.634161 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.281388 1 1 6 1 -0.634161 ---------------------------------------------- Excited State 5: Singlet-A 18.9832 eV 65.31 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.684880 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.684880 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.131221 1 1 1 1 3 1 2 1 -0.131221 ---------------------------------------------- Excited State 6: Singlet-A 20.5913 eV 60.21 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.305931 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.305931 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.728034 1 1 1 1 2 1 4 1 -0.345666 1 1 1 1 4 1 2 1 -0.345666 1 1 1 1 4 1 4 1 0.100579 ---------------------------------------------- Excited State 7: Singlet-A 24.0264 eV 51.60 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.322483 1 1 9 1 0.521167 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.322483 1 1 9 1 0.521167 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.285758 1 1 1 1 4 1 6 1 -0.173013 1 1 1 1 6 1 2 1 0.285758 1 1 1 1 6 1 4 1 -0.173013 ---------------------------------------------- Excited State 8: Singlet-A 24.0264 eV 51.60 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.526033 1 1 9 1 -0.314483 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.526033 1 1 9 1 -0.314483 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.285203 1 1 1 1 4 1 5 1 -0.172678 1 1 1 1 5 1 2 1 0.285203 1 1 1 1 5 1 4 1 -0.172678 ---------------------------------------------- Excited State 9: Singlet-A 25.6984 eV 48.25 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.606746 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.606746 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.431789 ---------------------------------------------- Excited State 10: Singlet-A 26.2796 eV 47.18 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.117630 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.117630 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.540224 1 1 1 1 3 1 2 1 -0.540224 1 1 1 1 3 1 4 1 0.389122 1 1 1 1 4 1 3 1 0.389122 Total Energy, E(EOM-CCSD) = -0.181394630365 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:24:18 2020, MaxMem= 33554432 cpu: 8.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 11 1.984212 Leave Link 108 at Fri Dec 4 12:24:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.050000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.050000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 909.6691162 909.6691162 Leave Link 202 at Fri Dec 4 12:24:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.5039782939 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:24:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.24D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:24:18 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:24:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:24:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.14838119494084 Leave Link 401 at Fri Dec 4 12:24:19 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071919. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.09288205141408 DIIS: error= 4.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.09288205141408 IErMin= 1 ErrMin= 4.73D-03 ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 2.04D-04 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.243 Goal= None Shift= 0.000 GapD= 2.243 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.39D-05 MaxDP=1.29D-03 OVMax= 8.48D-03 Cycle 2 Pass 1 IDiag 1: E= -1.09308903282124 Delta-E= -0.000206981407 Rises=F Damp=F DIIS: error= 7.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.09308903282124 IErMin= 2 ErrMin= 7.09D-04 ErrMax= 7.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 2.04D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 Coeff-Com: -0.111D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.617 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=4.05D-04 DE=-2.07D-04 OVMax= 1.80D-03 Cycle 3 Pass 1 IDiag 1: E= -1.09309516511630 Delta-E= -0.000006132295 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.09309516511630 IErMin= 3 ErrMin= 5.19D-05 ErrMax= 5.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 3.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-01-0.226D+00 0.121D+01 Coeff: 0.200D-01-0.226D+00 0.121D+01 Gap= 0.618 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=1.49D-04 DE=-6.13D-06 OVMax= 2.78D-04 Cycle 4 Pass 1 IDiag 1: E= -1.09309527600186 Delta-E= -0.000000110886 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.09309527600186 IErMin= 4 ErrMin= 4.57D-06 ErrMax= 4.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 3.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.337D-01-0.233D+00 0.120D+01 Coeff: -0.270D-02 0.337D-01-0.233D+00 0.120D+01 Gap= 0.618 Goal= None Shift= 0.000 RMSDP=9.39D-07 MaxDP=2.72D-05 DE=-1.11D-07 OVMax= 2.66D-05 Cycle 5 Pass 1 IDiag 1: E= -1.09309527698166 Delta-E= -0.000000000980 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.09309527698166 IErMin= 5 ErrMin= 2.66D-07 ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-13 BMatP= 3.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-03-0.284D-02 0.215D-01-0.145D+00 0.113D+01 Coeff: 0.216D-03-0.284D-02 0.215D-01-0.145D+00 0.113D+01 Gap= 0.618 Goal= None Shift= 0.000 RMSDP=6.17D-08 MaxDP=1.82D-06 DE=-9.80D-10 OVMax= 1.08D-06 Cycle 6 Pass 1 IDiag 1: E= -1.09309527698351 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.00D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.09309527698351 IErMin= 6 ErrMin= 1.00D-08 ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-15 BMatP= 8.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-04 0.161D-03-0.126D-02 0.912D-02-0.963D-01 0.109D+01 Coeff: -0.121D-04 0.161D-03-0.126D-02 0.912D-02-0.963D-01 0.109D+01 Gap= 0.618 Goal= None Shift= 0.000 RMSDP=1.85D-09 MaxDP=4.60D-08 DE=-1.86D-12 OVMax= 2.86D-08 SCF Done: E(RHF) = -1.09309527698 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.2261 KE= 8.915150012439D-01 PE=-3.054583812380D+00 EE= 5.659952402570D-01 Leave Link 502 at Fri Dec 4 12:24:20 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.27246337D+02 Leave Link 801 at Fri Dec 4 12:24:20 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 3 was old state 4 New state 4 was old state 3 New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 10.799991452705410 Root 2 : 14.200080632707350 Root 3 : 17.942555944519490 Root 4 : 17.942575893676320 Root 5 : 18.518044412752570 Root 6 : 24.213774877357600 Root 7 : 24.738001610468680 Root 8 : 24.738001610468700 Root 9 : 33.403302833092280 Root 10 : 35.301753754025330 Root 11 : 39.399022003083200 Root 12 : 49.977830575925750 Root 13 : 49.978317253881940 Root 14 : 54.479829715811520 Root 15 : 54.479829715811640 Root 16 : 54.733714377329420 Root 17 : 60.072687691648340 Root 18 : 60.072687691648890 Root 19 : 63.600412105164490 Root 20 : 63.601227635763460 Root 21 : 67.824639029098220 Root 22 : 67.824639029098290 Root 23 : 70.266224226607480 Root 24 : 82.446204506784510 Root 25 : 86.756226205389570 Root 26 : 86.756226205389620 Root 27 : 89.043585541726740 Root 28 : 90.348281526424770 Root 29 : 118.604922162704600 Root 30 : 120.675512014634900 Root 31 : 120.675977643087600 Root 32 : 124.136472624593700 Root 33 : 127.750708991287000 Root 34 : 127.750708991287400 Root 35 : 153.704305303585700 Root 36 : 153.704305303586200 Root 37 : 159.133080450461200 Root 38 : 159.133080450461200 Root 39 : 160.088901049720300 Root 40 : 170.992819548939500 Iteration 2 Dimension 65 NMult 40 NNew 25 CISAX will form 25 AO SS matrices at one time. NMat= 25 NSing= 25 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.302827334837559 Root 4 not converged, maximum delta is 0.302827479004823 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.373268607998440 Root 8 not converged, maximum delta is 0.373268607998440 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 10.799952860449690 Change is -0.000038592255720 Root 2 : 14.200010920340260 Change is -0.000069712367090 Root 3 : 17.942524356874290 Change is -0.000031587645196 Root 4 : 17.942524356874360 Change is -0.000051536801965 Root 5 : 18.517929592744060 Change is -0.000114820008517 Root 6 : 24.213752915253670 Change is -0.000021962103936 Root 7 : 24.737988478979990 Change is -0.000013131488687 Root 8 : 24.737988478980240 Change is -0.000013131488461 Root 9 : 33.403274476627680 Change is -0.000028356464605 Root 10 : 35.301498694570260 Change is -0.000255059455065 Root 11 : 39.398801226679520 Change is -0.000220776403688 Root 12 : 49.977583406089640 Change is -0.000247169836119 Root 13 : 49.977583406089740 Change is -0.000733847792207 Root 14 : 54.479482080468140 Change is -0.000347635343502 Root 15 : 54.479482080468160 Change is -0.000347635343357 Root 16 : 54.733397809742610 Change is -0.000316567586819 Root 17 : 60.072533055100920 Change is -0.000154636547422 Root 18 : 60.072533055101040 Change is -0.000154636547845 Root 19 : 63.600230167231840 Change is -0.000181937932650 Root 20 : 63.600230167231980 Change is -0.000997468531484 Root 21 : 67.824251701003420 Change is -0.000387328094865 Root 22 : 67.824251701003460 Change is -0.000387328094756 Root 23 : 70.266057157732190 Change is -0.000167068875286 Root 24 : 82.445054761561310 Change is -0.001149745223203 Root 25 : 86.755884324632600 Change is -0.000341880756967 Root 26 : 86.755884324632600 Change is -0.000341880757027 Root 27 : 89.042330491505240 Change is -0.001255050221505 Root 28 : 90.346680261134150 Change is -0.001601265290623 Root 29 : 118.602844557403300 Change is -0.002077605301226 Root 30 : 120.674371440120000 Change is -0.001140574514893 Root 31 : 120.674371440121600 Change is -0.001606202965994 Root 32 : 124.135061141214000 Change is -0.001411483379632 Root 33 : 127.749437638088700 Change is -0.001271353198268 Root 34 : 127.749437638089300 Change is -0.001271353198074 Root 35 : 153.704158109411100 Change is -0.000147194174615 Root 36 : 153.704158109411200 Change is -0.000147194175026 Root 37 : 159.133080450461100 Change is -0.000000000000169 Root 38 : 159.133080450461400 Change is 0.000000000000290 Root 39 : 160.088174064306800 Change is -0.000726985413569 Root 40 : 170.992323034327100 Change is -0.000496514612301 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.6152 2.6088 0.6903 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.2469 1.2943 0.0000 1.7362 0.7632 4 1.2943 -0.2469 0.0000 1.7362 0.7632 5 0.0000 0.0000 -0.6256 0.3913 0.1775 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0231 0.0005 0.0004 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4929 0.2429 0.4081 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.1290 -0.6762 0.0000 0.4739 0.4791 4 -0.6762 0.1290 0.0000 0.4739 0.4791 5 0.0000 0.0000 0.2841 0.0807 0.0791 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0645 0.0042 0.0023 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.6709 -0.1280 0.0000 4 -0.1280 -0.6709 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 -0.2861 -0.0819 0.0000 8 -0.0819 0.2861 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.9780 0.0000 0.0000 0.0000 2 -0.7717 -0.7717 -0.6670 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 -0.1280 -0.6709 4 0.0000 0.0000 0.0000 0.0000 -0.6709 0.1280 5 0.0000 0.0000 0.5637 0.0000 0.0000 0.0000 6 -0.4056 -0.4056 1.7444 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.3463 1.2095 8 0.0000 0.0000 0.0000 0.0000 1.2095 0.3463 9 0.0000 0.0000 0.1280 0.0000 0.0000 0.0000 10 0.5526 0.5526 -0.0074 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -117.1166 117.1135 0.0000 -0.0010 4 117.1135 -117.1166 0.0000 -0.0010 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.7961 0.7961 0.5307 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0318 -0.8753 0.0000 0.9071 0.6047 4 -0.8753 -0.0318 0.0000 0.9071 0.6047 5 0.0000 0.0000 -0.1777 0.1777 0.1185 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0015 0.0015 0.0010 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 10.8000 eV 114.80 nm f=0.6903 =0.000 1 -> 2 0.70657 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 14.2000 eV 87.31 nm f=0.0000 =0.000 1 -> 3 0.70688 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 17.9425 eV 69.10 nm f=0.7632 =0.000 1 -> 5 0.65405 1 -> 6 -0.26853 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 17.9425 eV 69.10 nm f=0.7632 =0.000 1 -> 5 0.26853 1 -> 6 0.65405 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 18.5179 eV 66.95 nm f=0.1775 =0.000 1 -> 4 0.70636 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 24.2138 eV 51.20 nm f=0.0000 =0.000 1 -> 7 0.70515 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 24.7380 eV 50.12 nm f=0.0000 =0.000 1 -> 8 0.68837 1 -> 9 0.16005 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 24.7380 eV 50.12 nm f=0.0000 =0.000 1 -> 8 -0.16005 1 -> 9 0.68837 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 33.4033 eV 37.12 nm f=0.0004 =0.000 1 -> 10 0.70595 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.3015 eV 35.12 nm f=0.0000 =0.000 1 -> 11 0.70515 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.204210985556 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:24:21 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.27246337D+02 Leave Link 801 at Fri Dec 4 12:24:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275795 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1512173059D-01 E2= -0.3509896571D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1007532496D+01 E2 = -0.3509896571D-01 EUMP2 = -0.11281942426895D+01 Leave Link 804 at Fri Dec 4 12:24:21 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.53075710D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 3.8897661D-02 conv= 1.00D-06. RLE energy= -0.0424669525 E3= -0.66264214D-02 EUMP3= -0.11348206640D+01 E4(DQ)= -0.23185071D-02 UMP4(DQ)= -0.11371391711D+01 E4(SDQ)= -0.25389250D-02 UMP4(SDQ)= -0.11373595891D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.41188613E-01 E(Corr)= -1.1342838902 NORM(A)= 0.10132382D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3638748D-02 conv= 1.00D-06. RLE energy= -0.0457174155 DE(Corr)= -0.44422979E-01 E(CORR)= -1.1375182556 Delta=-3.23D-03 NORM(A)= 0.10164226D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.7016822D-03 conv= 1.00D-06. RLE energy= -0.0458301194 DE(Corr)= -0.45687343E-01 E(CORR)= -1.1387826198 Delta=-1.26D-03 NORM(A)= 0.10168251D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.3295172D-04 conv= 1.00D-06. RLE energy= -0.0458658320 DE(Corr)= -0.45847069E-01 E(CORR)= -1.1389423460 Delta=-1.60D-04 NORM(A)= 0.10168871D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.7506426D-05 conv= 1.00D-06. RLE energy= -0.0458621832 DE(Corr)= -0.45863284E-01 E(CORR)= -1.1389585607 Delta=-1.62D-05 NORM(A)= 0.10168850D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.0935865D-06 conv= 1.00D-06. RLE energy= -0.0458622671 DE(Corr)= -0.45862236E-01 E(CORR)= -1.1389575130 Delta= 1.05D-06 NORM(A)= 0.10168850D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.0798221D-07 conv= 1.00D-06. RLE energy= -0.0458622550 DE(Corr)= -0.45862244E-01 E(CORR)= -1.1389575212 Delta=-8.25D-09 NORM(A)= 0.10168850D+01 CI/CC converged in 7 iterations to DelEn=-8.25D-09 Conv= 1.00D-08 ErrA1= 8.08D-07 Conv= 1.00D-06 Largest amplitude= 8.34D-02 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 12.028236449719 Root 2 = 15.381879548968 Root 3 = 19.138628498937 Root 4 = 19.138628498937 Root 5 = 19.778156987405 Root 6 = 25.438538910082 Root 7 = 25.949012197591 Root 8 = 25.949012197591 Root 9 = 34.622535854569 Root 10 = 36.521612411698 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.90D-01 Max= 1.04D-01 Root I= 2 Norm= 3.43D-01 Max= 1.49D-01 Root I= 3 Norm= 3.78D-01 Max= 8.20D-02 Root I= 4 Norm= 3.78D-01 Max= 8.82D-02 Root I= 5 Norm= 4.82D-01 Max= 9.67D-02 Root I= 6 Norm= 3.82D-01 Max= 1.18D-01 Root I= 7 Norm= 3.57D-01 Max= 8.61D-02 Root I= 8 Norm= 3.57D-01 Max= 9.16D-02 Root I= 9 Norm= 3.54D-01 Max= 7.69D-02 Root I= 10 Norm= 4.64D-01 Max= 8.50D-02 Root I= 11 Norm= 8.00D-01 Max= 5.34D-01 Root I= 12 Norm= 8.00D-01 Max= 5.75D-01 Root I= 13 Norm= 1.03D+00 Max= 9.59D-01 Root I= 14 Norm= 1.03D+00 Max= 9.19D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 10.946285260444 Root 2 = 14.349756561620 Root 3 = 18.038032208741 Root 4 = 18.038032208741 Root 5 = 18.589913903090 Root 6 = 22.708105395645 Root 7 = 23.960363619978 Root 8 = 23.960363619978 Root 9 = 31.384530715186 Root 10 = 32.704394532388 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.06D-01 Max= 2.33D-02 Root I= 2 Norm= 1.30D-01 Max= 2.68D-02 Root I= 3 Norm= 9.54D-02 Max= 2.60D-02 Root I= 4 Norm= 9.54D-02 Max= 2.72D-02 Root I= 5 Norm= 1.49D-01 Max= 2.20D-02 Root I= 6 Norm= 3.81D-01 Max= 9.05D-02 Root I= 7 Norm= 1.83D-01 Max= 7.76D-02 Root I= 8 Norm= 1.83D-01 Max= 9.87D-02 Root I= 9 Norm= 4.49D-01 Max= 1.12D-01 Root I= 10 Norm= 2.99D-01 Max= 7.51D-02 Root I= 11 Norm= 7.44D-01 Max= 7.10D-01 Root I= 12 Norm= 7.44D-01 Max= 5.33D-01 Root I= 13 Norm= 1.02D+00 Max= 8.23D-01 Root I= 14 Norm= 1.02D+00 Max= 6.95D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 10.896986507235 Root 2 = 14.273298941496 Root 3 = 17.988550052648 Root 4 = 17.988550052648 Root 5 = 18.475273046008 Root 6 = 19.878751681699 Root 7 = 23.485338569906 Root 8 = 23.485338569906 Root 9 = 25.610731782561 Root 10 = 26.066797149599 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.75D-02 Max= 3.33D-03 Root I= 2 Norm= 3.40D-02 Max= 6.17D-03 Root I= 3 Norm= 1.63D-02 Max= 4.50D-03 Root I= 4 Norm= 1.63D-02 Max= 3.57D-03 Root I= 5 Norm= 5.14D-02 Max= 7.76D-03 Root I= 6 Norm= 2.14D-01 Max= 4.56D-02 Root I= 7 Norm= 5.92D-02 Max= 1.57D-02 Root I= 8 Norm= 5.92D-02 Max= 1.70D-02 Root I= 9 Norm= 2.66D-01 Max= 6.28D-02 Root I= 10 Norm= 2.59D-01 Max= 3.54D-02 Root I= 11 Norm= 6.84D-01 Max= 6.44D-01 Root I= 12 Norm= 6.84D-01 Max= 6.53D-01 Root I= 13 Norm= 8.88D-01 Max= 5.17D-01 Root I= 14 Norm= 8.88D-01 Max= 4.75D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 10.895935485377 Root 2 = 14.270358005716 Root 3 = 17.988048026377 Root 4 = 17.988048026377 Root 5 = 18.468173060056 Root 6 = 19.531306095337 Root 7 = 23.462047541601 Root 8 = 23.462047541601 Root 9 = 25.148679624632 Root 10 = 25.438695178021 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.83D-03 Max= 4.54D-04 Root I= 2 Norm= 6.57D-03 Max= 1.21D-03 Root I= 3 Norm= 2.68D-03 Max= 3.37D-04 Root I= 4 Norm= 2.68D-03 Max= 3.60D-04 Root I= 5 Norm= 1.04D-02 Max= 1.73D-03 Root I= 6 Norm= 4.55D-02 Max= 7.16D-03 Root I= 7 Norm= 1.44D-02 Max= 4.02D-03 Root I= 8 Norm= 1.44D-02 Max= 4.30D-03 Root I= 9 Norm= 6.12D-02 Max= 1.29D-02 Root I= 10 Norm= 6.34D-02 Max= 1.05D-02 Root I= 11 Norm= 6.92D-01 Max= 4.84D-01 Root I= 12 Norm= 6.92D-01 Max= 6.10D-01 Root I= 13 Norm= 1.01D+00 Max= 7.13D-01 Root I= 14 Norm= 1.01D+00 Max= 6.49D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 10.895882972897 Root 2 = 14.270224400895 Root 3 = 17.988020269398 Root 4 = 17.988020269398 Root 5 = 18.467480647636 Root 6 = 19.516040249537 Root 7 = 23.459537296984 Root 8 = 23.459537296984 Root 9 = 25.130869211958 Root 10 = 25.391578924637 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.97D-04 Max= 5.74D-05 Root I= 2 Norm= 1.02D-03 Max= 1.56D-04 Root I= 3 Norm= 3.17D-04 Max= 6.19D-05 Root I= 4 Norm= 3.17D-04 Max= 6.44D-05 Root I= 5 Norm= 1.74D-03 Max= 3.98D-04 Root I= 6 Norm= 7.74D-03 Max= 1.07D-03 Root I= 7 Norm= 3.36D-03 Max= 9.44D-04 Root I= 8 Norm= 3.36D-03 Max= 8.07D-04 Root I= 9 Norm= 1.11D-02 Max= 1.54D-03 Root I= 10 Norm= 1.28D-02 Max= 2.78D-03 Root I= 11 Norm= 7.01D-01 Max= 5.68D-01 Root I= 12 Norm= 7.01D-01 Max= 6.71D-01 Root I= 13 Norm= 1.01D+00 Max= 7.50D-01 Root I= 14 Norm= 1.01D+00 Max= 5.38D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 10.895883607422 Root 2 = 14.270280620186 Root 3 = 17.988026604067 Root 4 = 17.988026604067 Root 5 = 18.467541561567 Root 6 = 19.516225833323 Root 7 = 23.459214780860 Root 8 = 23.459214780860 Root 9 = 25.129906218708 Root 10 = 25.389581450580 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.69D-05 Max= 8.11D-06 Root I= 2 Norm= 1.76D-04 Max= 2.65D-05 Root I= 3 Norm= 4.49D-05 Max= 1.33D-05 Root I= 4 Norm= 4.49D-05 Max= 1.10D-05 Root I= 5 Norm= 2.85D-04 Max= 4.51D-05 Root I= 6 Norm= 1.54D-03 Max= 2.63D-04 Root I= 7 Norm= 6.37D-04 Max= 9.38D-05 Root I= 8 Norm= 6.37D-04 Max= 7.15D-05 Root I= 9 Norm= 2.12D-03 Max= 3.90D-04 Root I= 10 Norm= 2.42D-03 Max= 3.89D-04 Root I= 11 Norm= 9.74D-01 Max= 6.05D-01 Root I= 12 Norm= 9.74D-01 Max= 6.76D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 10.895883282909 Root 2 = 14.270284683187 Root 3 = 17.988025646131 Root 4 = 17.988025646131 Root 5 = 18.467539197356 Root 6 = 19.516276847226 Root 7 = 23.459232103440 Root 8 = 23.459232103440 Root 9 = 25.129834914799 Root 10 = 25.388751579658 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.78D-06 Max= 9.32D-07 Root I= 2 Norm= 2.07D-05 Max= 2.91D-06 Root I= 3 Norm= 8.73D-06 Max= 1.53D-06 Root I= 4 Norm= 8.73D-06 Max= 1.72D-06 Root I= 5 Norm= 3.14D-05 Max= 5.12D-06 Root I= 6 Norm= 2.80D-04 Max= 5.17D-05 Root I= 7 Norm= 5.72D-05 Max= 1.49D-05 Root I= 8 Norm= 5.72D-05 Max= 1.50D-05 Root I= 9 Norm= 5.18D-04 Max= 9.95D-05 Root I= 10 Norm= 4.25D-04 Max= 6.95D-05 Root I= 11 Norm= 8.84D-01 Max= 6.08D-01 Root I= 12 Norm= 8.84D-01 Max= 5.86D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 103, NOld= 92, NNew= 11 Right eigenvalues (eV) at iteration 8 Root 1 = 10.895883248029 Root 2 = 14.270285096535 Root 3 = 17.988025396903 Root 4 = 17.988025397051 Root 5 = 18.467538899869 Root 6 = 19.516285551876 Root 7 = 23.459231093018 Root 8 = 23.459231093018 Root 9 = 25.129828562902 Root 10 = 25.388643277974 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.01D-06 Max= 5.83D-07 Root I= 2 Norm= 2.65D-06 Max= 4.78D-07 Root I= 3 Norm= 1.74D-06 Max= 2.26D-07 Root I= 4 Norm= 1.75D-06 Max= 2.27D-07 Root I= 5 Norm= 3.66D-06 Max= 6.02D-07 Root I= 6 Norm= 4.24D-05 Max= 6.56D-06 Root I= 7 Norm= 7.67D-06 Max= 1.20D-06 Root I= 8 Norm= 7.67D-06 Max= 1.25D-06 Root I= 9 Norm= 9.39D-05 Max= 1.69D-05 Root I= 10 Norm= 6.13D-05 Max= 9.70D-06 Root I= 11 Norm= 1.00D+00 Max= 7.29D-01 Root I= 12 Norm= 1.00D+00 Max= 6.74D-01 New vectors created: 9 Right Eigenvector. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 103, NNew= 9 Right eigenvalues (eV) at iteration 9 Root 1 = 10.895883235617 Root 2 = 14.270285123209 Root 3 = 17.988025347637 Root 4 = 17.988025347637 Root 5 = 18.467538610082 Root 6 = 19.516283511615 Root 7 = 23.459231159203 Root 8 = 23.459231159989 Root 9 = 25.129828072403 Root 10 = 25.388619426080 Norms of the Right Residuals Root I= 1 Norm= 4.01D-06 Max= 5.82D-07 Root I= 2 Norm= 1.11D-06 Max= 1.95D-07 Root I= 3 Norm= 3.32D-07 Max= 4.71D-08 Root I= 4 Norm= 3.33D-07 Max= 4.69D-08 Root I= 5 Norm= 1.94D-06 Max= 3.51D-07 Root I= 6 Norm= 6.31D-06 Max= 1.09D-06 Root I= 7 Norm= 1.13D-06 Max= 1.69D-07 Root I= 8 Norm= 1.12D-06 Max= 1.51D-07 Root I= 9 Norm= 1.64D-05 Max= 3.14D-06 Root I= 10 Norm= 1.21D-05 Max= 2.34D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 112, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 10.895883215067 Root 2 = 14.270285108569 Root 3 = 17.988025345854 Root 4 = 17.988025346383 Root 5 = 18.467538575587 Root 6 = 19.516282968923 Root 7 = 23.459231216815 Root 8 = 23.459231216815 Root 9 = 25.129828512936 Root 10 = 25.388617917057 Norms of the Right Residuals Root I= 1 Norm= 3.95D-06 Max= 5.80D-07 Root I= 2 Norm= 9.85D-07 Max= 1.57D-07 Root I= 3 Norm= 1.68D-07 Max= 2.61D-08 Root I= 4 Norm= 2.17D-07 Max= 4.08D-08 Root I= 5 Norm= 1.86D-06 Max= 3.41D-07 Root I= 6 Norm= 1.81D-06 Max= 3.38D-07 Root I= 7 Norm= 2.65D-07 Max= 4.89D-08 Root I= 8 Norm= 1.76D-07 Max= 1.93D-08 Root I= 9 Norm= 3.56D-06 Max= 6.00D-07 Root I= 10 Norm= 1.39D-06 Max= 1.82D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 118, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 10.895883215067 Root 2 = 14.270285108569 Root 3 = 17.988025345777 Root 4 = 17.988025345777 Root 5 = 18.467538575587 Root 6 = 19.516282968923 Root 7 = 23.459231219305 Root 8 = 23.459231219738 Root 9 = 25.129828512936 Root 10 = 25.388617917057 Norms of the Right Residuals Root I= 1 Norm= 3.95D-06 Max= 5.80D-07 Root I= 2 Norm= 9.85D-07 Max= 1.57D-07 Root I= 3 Norm= 1.94D-07 Max= 3.15D-08 Root I= 4 Norm= 2.19D-07 Max= 4.04D-08 Root I= 5 Norm= 1.86D-06 Max= 3.41D-07 Root I= 6 Norm= 1.81D-06 Max= 3.38D-07 Root I= 7 Norm= 1.68D-07 Max= 2.51D-08 Root I= 8 Norm= 1.38D-07 Max= 1.86D-08 Root I= 9 Norm= 3.56D-06 Max= 6.00D-07 Root I= 10 Norm= 1.39D-06 Max= 1.82D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 126, NOld= 122, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 10.895883215067 Root 2 = 14.270285108569 Root 3 = 17.988025345645 Root 4 = 17.988025345645 Root 5 = 18.467538575587 Root 6 = 19.516282968923 Root 7 = 23.459231219832 Root 8 = 23.459231219832 Root 9 = 25.129828512936 Root 10 = 25.388617917057 Norms of the Right Residuals Root I= 1 Norm= 3.95D-06 Max= 5.80D-07 Root I= 2 Norm= 9.85D-07 Max= 1.57D-07 Root I= 3 Norm= 1.37D-07 Max= 2.44D-08 Root I= 4 Norm= 1.39D-07 Max= 2.15D-08 Root I= 5 Norm= 1.86D-06 Max= 3.41D-07 Root I= 6 Norm= 1.81D-06 Max= 3.38D-07 Root I= 7 Norm= 1.56D-07 Max= 2.42D-08 Root I= 8 Norm= 1.93D-07 Max= 3.29D-08 Root I= 9 Norm= 3.56D-06 Max= 6.00D-07 Root I= 10 Norm= 1.39D-06 Max= 1.82D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 128, NOld= 126, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 10.895883215067 Root 2 = 14.270285108569 Root 3 = 17.988025345645 Root 4 = 17.988025345645 Root 5 = 18.467538575587 Root 6 = 19.516282968923 Root 7 = 23.459231219915 Root 8 = 23.459231219915 Root 9 = 25.129828512936 Root 10 = 25.388617917057 Norms of the Right Residuals Root I= 1 Norm= 3.95D-06 Max= 5.80D-07 Root I= 2 Norm= 9.85D-07 Max= 1.57D-07 Root I= 3 Norm= 1.49D-07 Max= 2.52D-08 Root I= 4 Norm= 1.42D-07 Max= 2.31D-08 Root I= 5 Norm= 1.86D-06 Max= 3.41D-07 Root I= 6 Norm= 1.81D-06 Max= 3.38D-07 Root I= 7 Norm= 1.42D-07 Max= 2.22D-08 Root I= 8 Norm= 1.43D-07 Max= 2.15D-08 Root I= 9 Norm= 3.56D-06 Max= 6.00D-07 Root I= 10 Norm= 1.39D-06 Max= 1.82D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 129, NOld= 128, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 10.895883215067 Root 2 = 14.270285108569 Root 3 = 17.988025345645 Root 4 = 17.988025345645 Root 5 = 18.467538575587 Root 6 = 19.516282968923 Root 7 = 23.459231219942 Root 8 = 23.459231219942 Root 9 = 25.129828512936 Root 10 = 25.388617917057 Norms of the Right Residuals Root I= 1 Norm= 3.95D-06 Max= 5.80D-07 Root I= 2 Norm= 9.85D-07 Max= 1.57D-07 Root I= 3 Norm= 1.53D-07 Max= 2.67D-08 Root I= 4 Norm= 1.43D-07 Max= 2.64D-08 Root I= 5 Norm= 1.86D-06 Max= 3.41D-07 Root I= 6 Norm= 1.81D-06 Max= 3.38D-07 Root I= 7 Norm= 1.45D-07 Max= 2.23D-08 Root I= 8 Norm= 1.46D-07 Max= 2.41D-08 Root I= 9 Norm= 3.56D-06 Max= 6.00D-07 Root I= 10 Norm= 1.39D-06 Max= 1.82D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.400416357762 10.895883215067 113.789937992865 2 0.524423350967 14.270285108569 86.882768353067 3 0.661047796682 17.988025345645 68.925957774469 4 0.661047796682 17.988025345645 68.925957774469 5 0.678669584402 18.467538575587 67.136281878897 6 0.717210233371 19.516282968923 63.528586739303 7 0.862110921672 23.459231219942 52.850916715720 8 0.862110921672 23.459231219942 52.850916715720 9 0.923504245200 25.129828512936 49.337458661199 10 0.933014581222 25.388617917057 48.834555684382 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 10.8959 eV 113.79 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.692648 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.692648 ---------------------------------------------- Excited State 2: Singlet-A 14.2703 eV 86.88 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.689092 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.689092 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 -0.164362 ---------------------------------------------- Excited State 3: Singlet-A 17.9880 eV 68.93 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.569601 1 1 6 1 0.395600 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.569601 1 1 6 1 0.395600 ---------------------------------------------- Excited State 4: Singlet-A 17.9880 eV 68.93 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.101674 1 1 6 1 0.686008 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.101674 1 1 6 1 0.686008 ---------------------------------------------- Excited State 5: Singlet-A 18.4675 eV 67.14 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.681215 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.681215 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.148141 1 1 1 1 3 1 2 1 -0.148141 ---------------------------------------------- Excited State 6: Singlet-A 19.5163 eV 63.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.276732 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.276732 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.760764 1 1 1 1 2 1 4 1 0.337410 1 1 1 1 4 1 2 1 0.337410 ---------------------------------------------- Excited State 7: Singlet-A 23.4592 eV 52.85 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.574050 1 1 9 1 0.165788 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.574050 1 1 9 1 0.165788 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.219201 1 1 1 1 2 1 6 1 0.227595 1 1 1 1 4 1 5 1 0.125163 1 1 1 1 4 1 6 1 -0.129956 1 1 1 1 5 1 2 1 -0.219201 1 1 1 1 5 1 4 1 0.125163 1 1 1 1 6 1 2 1 0.227595 1 1 1 1 6 1 4 1 -0.129956 ---------------------------------------------- Excited State 8: Singlet-A 23.4592 eV 52.85 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.368742 1 1 9 1 -0.470158 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.368742 1 1 9 1 -0.470158 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.128918 1 1 1 1 2 1 6 1 0.288493 1 1 1 1 4 1 6 1 -0.164729 1 1 1 1 5 1 2 1 0.128918 1 1 1 1 6 1 2 1 0.288493 1 1 1 1 6 1 4 1 -0.164729 ---------------------------------------------- Excited State 9: Singlet-A 25.1298 eV 49.34 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.618627 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.618627 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.406734 1 1 1 1 4 1 4 1 -0.100776 ---------------------------------------------- Excited State 10: Singlet-A 25.3886 eV 48.83 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.138398 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.138398 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.546452 1 1 1 1 3 1 2 1 -0.546452 1 1 1 1 3 1 4 1 0.377086 1 1 1 1 4 1 3 1 0.377086 Total Energy, E(EOM-CCSD) = -0.205942940022 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:25:00 2020, MaxMem= 33554432 cpu: 7.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 12 2.078699 Leave Link 108 at Fri Dec 4 12:25:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.100000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.100000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 828.8514054 828.8514054 Leave Link 202 at Fri Dec 4 12:25:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.4810701896 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:25:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.84D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:25:00 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:25:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:25:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.13970139880014 Leave Link 401 at Fri Dec 4 12:25:01 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071919. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.08314922184198 DIIS: error= 4.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.08314922184198 IErMin= 1 ErrMin= 4.44D-03 ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.153 Goal= None Shift= 0.000 GapD= 2.153 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.04D-05 MaxDP=1.34D-03 OVMax= 8.06D-03 Cycle 2 Pass 1 IDiag 1: E= -1.08333183754794 Delta-E= -0.000182615706 Rises=F Damp=F DIIS: error= 6.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.08333183754794 IErMin= 2 ErrMin= 6.75D-04 ErrMax= 6.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-06 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.75D-03 Coeff-Com: -0.114D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.114D+00 0.111D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=4.43D-04 DE=-1.83D-04 OVMax= 1.75D-03 Cycle 3 Pass 1 IDiag 1: E= -1.08333747289703 Delta-E= -0.000005635349 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.08333747289703 IErMin= 3 ErrMin= 4.92D-05 ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 2.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-01-0.229D+00 0.121D+01 Coeff: 0.205D-01-0.229D+00 0.121D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=1.54D-04 DE=-5.64D-06 OVMax= 2.71D-04 Cycle 4 Pass 1 IDiag 1: E= -1.08333757616879 Delta-E= -0.000000103272 Rises=F Damp=F DIIS: error= 4.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.08333757616879 IErMin= 4 ErrMin= 4.12D-06 ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 3.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.337D-01-0.232D+00 0.120D+01 Coeff: -0.274D-02 0.337D-01-0.232D+00 0.120D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=9.27D-07 MaxDP=2.70D-05 DE=-1.03D-07 OVMax= 2.55D-05 Cycle 5 Pass 1 IDiag 1: E= -1.08333757705788 Delta-E= -0.000000000889 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.08333757705788 IErMin= 5 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-13 BMatP= 3.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.283D-02 0.214D-01-0.144D+00 0.113D+01 Coeff: 0.218D-03-0.283D-02 0.214D-01-0.144D+00 0.113D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=1.72D-06 DE=-8.89D-10 OVMax= 1.01D-06 Cycle 6 Pass 1 IDiag 1: E= -1.08333757705949 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.63D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.08333757705949 IErMin= 6 ErrMin= 8.63D-09 ErrMax= 8.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-15 BMatP= 7.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-04 0.163D-03-0.127D-02 0.923D-02-0.967D-01 0.109D+01 Coeff: -0.124D-04 0.163D-03-0.127D-02 0.923D-02-0.967D-01 0.109D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=1.68D-09 MaxDP=3.86D-08 DE=-1.62D-12 OVMax= 2.66D-08 SCF Done: E(RHF) = -1.08333757706 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.2513 KE= 8.657414047572D-01 PE=-2.983986504469D+00 EE= 5.538373330255D-01 Leave Link 502 at Fri Dec 4 12:25:01 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.23760917D+02 Leave Link 801 at Fri Dec 4 12:25:01 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 3 was old state 4 New state 4 was old state 3 Excitation Energies [eV] at current iteration: Root 1 : 10.453718107682630 Root 2 : 14.024801195143710 Root 3 : 17.705248927494740 Root 4 : 17.705266121913490 Root 5 : 18.050631998988320 Root 6 : 23.738781018265240 Root 7 : 24.323489435758060 Root 8 : 24.323489435758220 Root 9 : 32.949095025549950 Root 10 : 35.303012214059600 Root 11 : 38.973642185528650 Root 12 : 49.846396505880280 Root 13 : 49.846868299492600 Root 14 : 53.808072268370720 Root 15 : 54.385615259015130 Root 16 : 54.385615259015180 Root 17 : 59.387195057320750 Root 18 : 59.387195057321220 Root 19 : 62.428802712259250 Root 20 : 62.429551284073680 Root 21 : 67.013462523960870 Root 22 : 67.013462523960920 Root 23 : 69.658879366593350 Root 24 : 81.931265236911000 Root 25 : 85.598245874717690 Root 26 : 85.598245874717820 Root 27 : 88.499278811996090 Root 28 : 88.846645773310370 Root 29 : 118.985798354739900 Root 30 : 120.938815136535000 Root 31 : 120.939123242049700 Root 32 : 121.173754068711000 Root 33 : 126.931823853563400 Root 34 : 126.931823853569300 Root 35 : 152.900808811876300 Root 36 : 152.900808811877000 Root 37 : 153.571302094429900 Root 38 : 159.946173858847900 Root 39 : 159.946173858848500 Root 40 : 166.525593377016300 Iteration 2 Dimension 65 NMult 40 NNew 25 CISAX will form 25 AO SS matrices at one time. NMat= 25 NSing= 25 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.396909398114888 Root 4 not converged, maximum delta is 0.396909428228012 Root 5 has converged. Root 6 has converged. New state 7 was old state 8 Root 7 not converged, maximum delta is 0.450982019107462 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.450982019107462 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 10.453677667802540 Change is -0.000040439880084 Root 2 : 14.024739070153870 Change is -0.000062124989838 Root 3 : 17.705220243399610 Change is -0.000028684095137 Root 4 : 17.705220243399770 Change is -0.000045878513716 Root 5 : 18.050519269503460 Change is -0.000112729484855 Root 6 : 23.738759318191160 Change is -0.000021700074082 Root 7 : 24.323476488739900 Change is -0.000012947018311 Root 8 : 24.323476488739940 Change is -0.000012947018120 Root 9 : 32.949065604855200 Change is -0.000029420694749 Root 10 : 35.302789672374940 Change is -0.000222541684665 Root 11 : 38.973439958688990 Change is -0.000202226839667 Root 12 : 49.846152101790420 Change is -0.000244404089861 Root 13 : 49.846152101791120 Change is -0.000716197701478 Root 14 : 53.807784882620300 Change is -0.000287385750416 Root 15 : 54.385295794983620 Change is -0.000319464031504 Root 16 : 54.385295794983650 Change is -0.000319464031528 Root 17 : 59.387051102224250 Change is -0.000143955096501 Root 18 : 59.387051102224350 Change is -0.000143955096864 Root 19 : 62.428620347042230 Change is -0.000930937031453 Root 20 : 62.428620347042260 Change is -0.000182365216981 Root 21 : 67.013087556744590 Change is -0.000374967216334 Root 22 : 67.013087556744910 Change is -0.000374967215959 Root 23 : 69.658735648348100 Change is -0.000143718245251 Root 24 : 81.930300558664840 Change is -0.000964678246158 Root 25 : 85.597911695036230 Change is -0.000334179681459 Root 26 : 85.597911695036260 Change is -0.000334179681555 Root 27 : 88.498123240799070 Change is -0.001155571197017 Root 28 : 88.845016238067420 Change is -0.001629535242953 Root 29 : 118.984020373237400 Change is -0.001777981502528 Root 30 : 120.937747329246400 Change is -0.001067807288568 Root 31 : 120.937747329246700 Change is -0.001375912803014 Root 32 : 121.172563779697300 Change is -0.001190289013700 Root 33 : 126.930655157184100 Change is -0.001168696379290 Root 34 : 126.930655157190000 Change is -0.001168696379338 Root 35 : 152.900705807661600 Change is -0.000103004214701 Root 36 : 152.900705807662300 Change is -0.000103004214677 Root 37 : 153.570500462534000 Change is -0.000801631895970 Root 38 : 159.946173858848000 Change is 0.000000000000097 Root 39 : 159.946173858848400 Change is -0.000000000000048 Root 40 : 166.525179075279900 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.6786 2.8176 0.7216 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 1.2507 -0.4637 0.0000 1.7792 0.7718 4 0.4637 1.2507 0.0000 1.7792 0.7718 5 0.0000 0.0000 -0.6030 0.3636 0.1608 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0376 0.0014 0.0011 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4870 0.2371 0.4115 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.6404 0.2375 0.0000 0.4665 0.4780 4 -0.2375 -0.6404 0.0000 0.4665 0.4780 5 0.0000 0.0000 0.2556 0.0653 0.0656 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0822 0.0068 0.0037 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 -0.2468 -0.6656 0.0000 4 0.6656 -0.2468 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 -0.2903 0.1428 0.0000 8 0.1428 0.2903 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.0123 0.0000 0.0000 0.0000 2 -0.7838 -0.7838 -0.6725 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 -0.6656 0.2468 4 0.0000 0.0000 0.0000 0.0000 -0.2468 -0.6656 5 0.0000 0.0000 0.5313 0.0000 0.0000 0.0000 6 -0.3987 -0.3987 1.7730 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.5602 1.1390 8 0.0000 0.0000 0.0000 0.0000 1.1390 -0.5602 9 0.0000 0.0000 0.1709 0.0000 0.0000 0.0000 10 0.5364 0.5364 -0.0091 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 218.2903 -218.2823 0.0000 0.0027 4 -218.2823 218.2903 0.0000 0.0027 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8174 0.8174 0.5450 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.8010 -0.1101 0.0000 0.9111 0.6074 4 -0.1101 -0.8010 0.0000 0.9111 0.6074 5 0.0000 0.0000 -0.1541 0.1541 0.1027 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0031 0.0031 0.0021 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 10.4537 eV 118.60 nm f=0.7216 =0.000 1 -> 2 0.70674 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 14.0247 eV 88.40 nm f=0.0000 =0.000 1 -> 3 0.70689 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 17.7052 eV 70.03 nm f=0.7718 =0.000 1 -> 5 0.65234 1 -> 6 -0.27267 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 17.7052 eV 70.03 nm f=0.7718 =0.000 1 -> 5 0.27267 1 -> 6 0.65234 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 18.0505 eV 68.69 nm f=0.1608 =0.000 1 -> 4 0.70655 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 23.7388 eV 52.23 nm f=0.0000 =0.000 1 -> 7 0.70529 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 24.3235 eV 50.97 nm f=0.0000 =0.000 1 -> 8 -0.22430 1 -> 9 0.67021 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 24.3235 eV 50.97 nm f=0.0000 =0.000 1 -> 8 0.67021 1 -> 9 0.22430 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 32.9491 eV 37.63 nm f=0.0011 =0.000 1 -> 10 0.70588 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.3028 eV 35.12 nm f=0.0000 =0.000 1 -> 11 0.70527 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.214016128043 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:25:04 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.23760917D+02 Leave Link 801 at Fri Dec 4 12:25:04 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275795 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1613126397D-01 E2= -0.3557453914D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1008033365D+01 E2 = -0.3557453914D-01 EUMP2 = -0.11189121162034D+01 Leave Link 804 at Fri Dec 4 12:25:05 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.57386228D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 4.1646913D-02 conv= 1.00D-06. RLE energy= -0.0433484934 E3= -0.69605973D-02 EUMP3= -0.11258727135D+01 E4(DQ)= -0.25233859D-02 UMP4(DQ)= -0.11283960994D+01 E4(SDQ)= -0.27797619D-02 UMP4(SDQ)= -0.11286524753D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.41954344E-01 E(Corr)= -1.1252919207 NORM(A)= 0.10144453D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5179830D-02 conv= 1.00D-06. RLE energy= -0.0469988879 DE(Corr)= -0.45497451E-01 E(CORR)= -1.1288350277 Delta=-3.54D-03 NORM(A)= 0.10182878D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.9961508D-03 conv= 1.00D-06. RLE energy= -0.0471287014 DE(Corr)= -0.46960791E-01 E(CORR)= -1.1302983684 Delta=-1.46D-03 NORM(A)= 0.10187853D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.8321720D-04 conv= 1.00D-06. RLE energy= -0.0471731801 DE(Corr)= -0.47149644E-01 E(CORR)= -1.1304872210 Delta=-1.89D-04 NORM(A)= 0.10188658D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.3684470D-05 conv= 1.00D-06. RLE energy= -0.0471686760 DE(Corr)= -0.47170099E-01 E(CORR)= -1.1305076757 Delta=-2.05D-05 NORM(A)= 0.10188629D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.8904074D-06 conv= 1.00D-06. RLE energy= -0.0471687626 DE(Corr)= -0.47168739E-01 E(CORR)= -1.1305063157 Delta= 1.36D-06 NORM(A)= 0.10188630D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.6034699D-07 conv= 1.00D-06. RLE energy= -0.0471687618 DE(Corr)= -0.47168746E-01 E(CORR)= -1.1305063227 Delta=-7.06D-09 NORM(A)= 0.10188630D+01 CI/CC converged in 7 iterations to DelEn=-7.06D-09 Conv= 1.00D-08 ErrA1= 8.60D-07 Conv= 1.00D-06 Largest amplitude= 9.61D-02 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 11.720094563548 Root 2 = 15.237250008795 Root 3 = 18.933281458485 Root 4 = 18.933281458485 Root 5 = 19.350012259176 Root 6 = 24.999177033172 Root 7 = 25.568474197492 Root 8 = 25.568474197492 Root 9 = 34.203899529958 Root 10 = 36.557947285710 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.94D-01 Max= 1.06D-01 Root I= 2 Norm= 3.40D-01 Max= 1.44D-01 Root I= 3 Norm= 3.73D-01 Max= 9.48D-02 Root I= 4 Norm= 3.73D-01 Max= 9.94D-02 Root I= 5 Norm= 4.80D-01 Max= 9.39D-02 Root I= 6 Norm= 3.82D-01 Max= 1.16D-01 Root I= 7 Norm= 3.67D-01 Max= 9.30D-02 Root I= 8 Norm= 3.67D-01 Max= 9.96D-02 Root I= 9 Norm= 3.56D-01 Max= 8.09D-02 Root I= 10 Norm= 4.62D-01 Max= 8.41D-02 Root I= 11 Norm= 7.92D-01 Max= 6.37D-01 Root I= 12 Norm= 7.92D-01 Max= 6.68D-01 Root I= 13 Norm= 1.05D+00 Max= 9.10D-01 Root I= 14 Norm= 1.05D+00 Max= 6.95D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 10.636556211286 Root 2 = 14.206549138010 Root 3 = 17.840619316748 Root 4 = 17.840619316748 Root 5 = 18.127329764874 Root 6 = 21.894471153490 Root 7 = 23.453110947796 Root 8 = 23.453110947796 Root 9 = 30.215133148449 Root 10 = 31.891370531989 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.09D-01 Max= 2.36D-02 Root I= 2 Norm= 1.40D-01 Max= 2.60D-02 Root I= 3 Norm= 8.60D-02 Max= 1.97D-02 Root I= 4 Norm= 8.60D-02 Max= 2.22D-02 Root I= 5 Norm= 1.58D-01 Max= 2.35D-02 Root I= 6 Norm= 4.26D-01 Max= 1.02D-01 Root I= 7 Norm= 1.80D-01 Max= 9.91D-02 Root I= 8 Norm= 1.80D-01 Max= 9.34D-02 Root I= 9 Norm= 4.82D-01 Max= 1.18D-01 Root I= 10 Norm= 6.32D-01 Max= 1.22D-01 Root I= 11 Norm= 6.68D-01 Max= 6.36D-01 Root I= 12 Norm= 6.68D-01 Max= 6.14D-01 Root I= 13 Norm= 9.52D-01 Max= 6.52D-01 Root I= 14 Norm= 9.52D-01 Max= 6.92D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 10.587631065929 Root 2 = 14.117615746187 Root 3 = 17.789636082336 Root 4 = 17.789636082336 Root 5 = 17.989549932147 Root 6 = 18.803134155578 Root 7 = 22.931105401589 Root 8 = 22.931105401589 Root 9 = 25.002246189244 Root 10 = 25.135007874784 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.80D-02 Max= 3.21D-03 Root I= 2 Norm= 3.77D-02 Max= 6.82D-03 Root I= 3 Norm= 1.63D-02 Max= 4.47D-03 Root I= 4 Norm= 1.63D-02 Max= 4.00D-03 Root I= 5 Norm= 5.68D-02 Max= 8.41D-03 Root I= 6 Norm= 1.94D-01 Max= 3.73D-02 Root I= 7 Norm= 6.01D-02 Max= 1.67D-02 Root I= 8 Norm= 6.01D-02 Max= 1.54D-02 Root I= 9 Norm= 2.21D-01 Max= 4.83D-02 Root I= 10 Norm= 2.41D-01 Max= 3.19D-02 Root I= 11 Norm= 6.61D-01 Max= 6.12D-01 Root I= 12 Norm= 6.61D-01 Max= 6.32D-01 Root I= 13 Norm= 8.68D-01 Max= 6.21D-01 Root I= 14 Norm= 8.68D-01 Max= 6.26D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 10.586698484279 Root 2 = 14.113571956700 Root 3 = 17.789135109935 Root 4 = 17.789135109935 Root 5 = 17.980886913979 Root 6 = 18.514133759587 Root 7 = 22.906589240206 Root 8 = 22.906589240206 Root 9 = 24.619022268648 Root 10 = 24.632646937117 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.86D-03 Max= 4.17D-04 Root I= 2 Norm= 7.34D-03 Max= 1.34D-03 Root I= 3 Norm= 2.75D-03 Max= 4.45D-04 Root I= 4 Norm= 2.75D-03 Max= 4.13D-04 Root I= 5 Norm= 1.14D-02 Max= 1.90D-03 Root I= 6 Norm= 4.02D-02 Max= 6.70D-03 Root I= 7 Norm= 1.29D-02 Max= 3.81D-03 Root I= 8 Norm= 1.29D-02 Max= 3.24D-03 Root I= 9 Norm= 5.76D-02 Max= 9.14D-03 Root I= 10 Norm= 6.15D-02 Max= 1.35D-02 Root I= 11 Norm= 6.76D-01 Max= 6.48D-01 Root I= 12 Norm= 6.76D-01 Max= 5.94D-01 Root I= 13 Norm= 8.78D-01 Max= 5.89D-01 Root I= 14 Norm= 8.78D-01 Max= 6.26D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 10.586646187463 Root 2 = 14.113453244615 Root 3 = 17.789105862392 Root 4 = 17.789105862392 Root 5 = 17.980030929173 Root 6 = 18.501111540165 Root 7 = 22.903909003936 Root 8 = 22.903909003936 Root 9 = 24.581001535596 Root 10 = 24.611765178616 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.97D-04 Max= 5.78D-05 Root I= 2 Norm= 1.17D-03 Max= 1.88D-04 Root I= 3 Norm= 3.42D-04 Max= 6.21D-05 Root I= 4 Norm= 3.42D-04 Max= 7.28D-05 Root I= 5 Norm= 1.86D-03 Max= 4.36D-04 Root I= 6 Norm= 6.93D-03 Max= 1.04D-03 Root I= 7 Norm= 3.40D-03 Max= 9.37D-04 Root I= 8 Norm= 3.40D-03 Max= 7.17D-04 Root I= 9 Norm= 1.11D-02 Max= 2.51D-03 Root I= 10 Norm= 1.09D-02 Max= 1.86D-03 Root I= 11 Norm= 6.81D-01 Max= 4.75D-01 Root I= 12 Norm= 6.81D-01 Max= 5.94D-01 Root I= 13 Norm= 9.85D-01 Max= 5.67D-01 Root I= 14 Norm= 9.85D-01 Max= 7.04D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 10.586646453237 Root 2 = 14.113504905270 Root 3 = 17.789112272384 Root 4 = 17.789112272384 Root 5 = 17.980103738740 Root 6 = 18.501372979137 Root 7 = 22.903535569149 Root 8 = 22.903535569149 Root 9 = 24.579325149069 Root 10 = 24.611037439659 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.67D-05 Max= 7.32D-06 Root I= 2 Norm= 2.13D-04 Max= 2.82D-05 Root I= 3 Norm= 5.18D-05 Max= 1.75D-05 Root I= 4 Norm= 5.18D-05 Max= 1.63D-05 Root I= 5 Norm= 3.03D-04 Max= 4.60D-05 Root I= 6 Norm= 1.46D-03 Max= 2.07D-04 Root I= 7 Norm= 5.82D-04 Max= 7.81D-05 Root I= 8 Norm= 5.82D-04 Max= 7.81D-05 Root I= 9 Norm= 2.13D-03 Max= 3.46D-04 Root I= 10 Norm= 2.28D-03 Max= 3.63D-04 Root I= 11 Norm= 6.65D-01 Max= 5.26D-01 Root I= 12 Norm= 6.65D-01 Max= 5.95D-01 Root I= 13 Norm= 8.64D-01 Max= 6.02D-01 Root I= 14 Norm= 8.64D-01 Max= 6.02D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 10.586645947828 Root 2 = 14.113504787122 Root 3 = 17.789110538949 Root 4 = 17.789110538949 Root 5 = 17.980101086363 Root 6 = 18.501455104103 Root 7 = 22.903554861328 Root 8 = 22.903554861328 Root 9 = 24.578575054155 Root 10 = 24.611089016717 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.84D-06 Max= 9.89D-07 Root I= 2 Norm= 3.17D-05 Max= 3.95D-06 Root I= 3 Norm= 9.08D-06 Max= 1.55D-06 Root I= 4 Norm= 9.07D-06 Max= 1.60D-06 Root I= 5 Norm= 3.31D-05 Max= 5.44D-06 Root I= 6 Norm= 2.56D-04 Max= 3.42D-05 Root I= 7 Norm= 5.69D-05 Max= 1.53D-05 Root I= 8 Norm= 5.69D-05 Max= 1.41D-05 Root I= 9 Norm= 3.77D-04 Max= 6.24D-05 Root I= 10 Norm= 6.69D-04 Max= 1.05D-04 Root I= 11 Norm= 6.74D-01 Max= 6.27D-01 Root I= 12 Norm= 6.74D-01 Max= 6.46D-01 Root I= 13 Norm= 8.80D-01 Max= 5.19D-01 Root I= 14 Norm= 8.80D-01 Max= 5.97D-01 New vectors created: 13 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 107, NOld= 94, NNew= 13 Right eigenvalues (eV) at iteration 8 Root 1 = 10.586645910774 Root 2 = 14.113505560137 Root 3 = 17.789110150849 Root 4 = 17.789110150849 Root 5 = 17.980100855582 Root 6 = 18.501481058447 Root 7 = 22.903553609639 Root 8 = 22.903553609639 Root 9 = 24.578490358315 Root 10 = 24.611106104627 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.36D-06 Max= 6.45D-07 Root I= 2 Norm= 3.69D-06 Max= 4.78D-07 Root I= 3 Norm= 1.38D-06 Max= 2.65D-07 Root I= 4 Norm= 1.41D-06 Max= 2.15D-07 Root I= 5 Norm= 3.67D-06 Max= 5.92D-07 Root I= 6 Norm= 3.01D-05 Max= 4.70D-06 Root I= 7 Norm= 7.40D-06 Max= 1.29D-06 Root I= 8 Norm= 7.40D-06 Max= 1.32D-06 Root I= 9 Norm= 5.23D-05 Max= 8.27D-06 Root I= 10 Norm= 9.04D-05 Max= 1.65D-05 Root I= 11 Norm= 9.50D-01 Max= 6.09D-01 Root I= 12 Norm= 9.50D-01 Max= 5.92D-01 New vectors created: 9 Right Eigenvector. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 107, NNew= 9 Right eigenvalues (eV) at iteration 9 Root 1 = 10.586645884859 Root 2 = 14.113505690507 Root 3 = 17.789110107116 Root 4 = 17.789110107116 Root 5 = 17.980100539785 Root 6 = 18.501483076481 Root 7 = 22.903553691768 Root 8 = 22.903553691768 Root 9 = 24.578471580266 Root 10 = 24.611109526473 Norms of the Right Residuals Root I= 1 Norm= 4.36D-06 Max= 6.38D-07 Root I= 2 Norm= 1.23D-06 Max= 1.99D-07 Root I= 3 Norm= 3.06D-07 Max= 5.74D-08 Root I= 4 Norm= 2.55D-07 Max= 3.47D-08 Root I= 5 Norm= 2.02D-06 Max= 3.64D-07 Root I= 6 Norm= 3.45D-06 Max= 4.81D-07 Root I= 7 Norm= 1.08D-06 Max= 1.62D-07 Root I= 8 Norm= 1.07D-06 Max= 1.83D-07 Root I= 9 Norm= 9.98D-06 Max= 1.85D-06 Root I= 10 Norm= 1.77D-05 Max= 3.23D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 116, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 10.586645861020 Root 2 = 14.113505691105 Root 3 = 17.789110104630 Root 4 = 17.789110105313 Root 5 = 17.980100501635 Root 6 = 18.501483087479 Root 7 = 22.903553755924 Root 8 = 22.903553757610 Root 9 = 24.578470357365 Root 10 = 24.611109887208 Norms of the Right Residuals Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 Root I= 3 Norm= 1.14D-07 Max= 1.22D-08 Root I= 4 Norm= 2.03D-07 Max= 4.13D-08 Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 Root I= 7 Norm= 2.74D-07 Max= 3.96D-08 Root I= 8 Norm= 1.81D-07 Max= 2.05D-08 Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 125, NOld= 122, NNew= 3 Right eigenvalues (eV) at iteration 11 Root 1 = 10.586645861020 Root 2 = 14.113505691105 Root 3 = 17.789110104618 Root 4 = 17.789110105008 Root 5 = 17.980100501635 Root 6 = 18.501483087480 Root 7 = 22.903553759677 Root 8 = 22.903553760374 Root 9 = 24.578470357365 Root 10 = 24.611109887208 Norms of the Right Residuals Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 Root I= 3 Norm= 1.13D-07 Max= 1.26D-08 Root I= 4 Norm= 1.56D-07 Max= 2.48D-08 Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 Root I= 7 Norm= 1.95D-07 Max= 3.28D-08 Root I= 8 Norm= 1.44D-07 Max= 1.61D-08 Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 128, NOld= 125, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 10.586645861020 Root 2 = 14.113505691105 Root 3 = 17.789110104620 Root 4 = 17.789110104981 Root 5 = 17.980100501635 Root 6 = 18.501483087479 Root 7 = 22.903553760065 Root 8 = 22.903553760494 Root 9 = 24.578470357365 Root 10 = 24.611109887208 Norms of the Right Residuals Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 Root I= 3 Norm= 1.13D-07 Max= 1.25D-08 Root I= 4 Norm= 1.52D-07 Max= 2.47D-08 Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 Root I= 7 Norm= 1.87D-07 Max= 2.85D-08 Root I= 8 Norm= 1.76D-07 Max= 2.00D-08 Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 130, NOld= 128, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 10.586645861020 Root 2 = 14.113505691104 Root 3 = 17.789110104620 Root 4 = 17.789110104981 Root 5 = 17.980100501635 Root 6 = 18.501483087479 Root 7 = 22.903553760266 Root 8 = 22.903553760872 Root 9 = 24.578470357365 Root 10 = 24.611109887208 Norms of the Right Residuals Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 Root I= 3 Norm= 1.13D-07 Max= 1.25D-08 Root I= 4 Norm= 1.52D-07 Max= 2.47D-08 Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 Root I= 7 Norm= 1.79D-07 Max= 3.48D-08 Root I= 8 Norm= 1.32D-07 Max= 1.59D-08 Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 131 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 131, NOld= 130, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 10.586645861020 Root 2 = 14.113505691105 Root 3 = 17.789110104620 Root 4 = 17.789110104981 Root 5 = 17.980100501635 Root 6 = 18.501483087480 Root 7 = 22.903553760378 Root 8 = 22.903553760857 Root 9 = 24.578470357365 Root 10 = 24.611109887208 Norms of the Right Residuals Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 Root I= 3 Norm= 1.13D-07 Max= 1.25D-08 Root I= 4 Norm= 1.52D-07 Max= 2.47D-08 Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 Root I= 7 Norm= 1.81D-07 Max= 3.56D-08 Root I= 8 Norm= 1.36D-07 Max= 1.70D-08 Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 132 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 132, NOld= 131, NNew= 1 Right eigenvalues (eV) at iteration 15 Root 1 = 10.586645861020 Root 2 = 14.113505691105 Root 3 = 17.789110104619 Root 4 = 17.789110104981 Root 5 = 17.980100501635 Root 6 = 18.501483087480 Root 7 = 22.903553760601 Root 8 = 22.903553760836 Root 9 = 24.578470357365 Root 10 = 24.611109887208 Norms of the Right Residuals Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 Root I= 3 Norm= 1.13D-07 Max= 1.25D-08 Root I= 4 Norm= 1.52D-07 Max= 2.47D-08 Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 Root I= 7 Norm= 1.94D-07 Max= 4.04D-08 Root I= 8 Norm= 1.57D-07 Max= 2.27D-08 Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 133 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 133, NOld= 132, NNew= 1 Right eigenvalues (eV) at iteration 16 Root 1 = 10.586645861020 Root 2 = 14.113505691105 Root 3 = 17.789110104620 Root 4 = 17.789110104981 Root 5 = 17.980100501634 Root 6 = 18.501483087480 Root 7 = 22.903553760741 Root 8 = 22.903553760799 Root 9 = 24.578470357365 Root 10 = 24.611109887208 Norms of the Right Residuals Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 Root I= 3 Norm= 1.13D-07 Max= 1.25D-08 Root I= 4 Norm= 1.52D-07 Max= 2.47D-08 Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 Root I= 7 Norm= 2.85D-07 Max= 4.67D-08 Root I= 8 Norm= 2.67D-07 Max= 4.11D-08 Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 134 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 135 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 135, NOld= 133, NNew= 2 Right eigenvalues (eV) at iteration 17 Root 1 = 10.586645861020 Root 2 = 14.113505691105 Root 3 = 17.789110104620 Root 4 = 17.789110104981 Root 5 = 17.980100501634 Root 6 = 18.501483087480 Root 7 = 22.903553760840 Root 8 = 22.903553761210 Root 9 = 24.578470357365 Root 10 = 24.611109887208 Norms of the Right Residuals Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 Root I= 3 Norm= 1.13D-07 Max= 1.25D-08 Root I= 4 Norm= 1.52D-07 Max= 2.47D-08 Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 Root I= 7 Norm= 1.54D-07 Max= 2.90D-08 Root I= 8 Norm= 9.55D-08 Max= 1.22D-08 Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 136 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 136, NOld= 135, NNew= 1 Right eigenvalues (eV) at iteration 18 Root 1 = 10.586645861020 Root 2 = 14.113505691105 Root 3 = 17.789110104620 Root 4 = 17.789110104981 Root 5 = 17.980100501635 Root 6 = 18.501483087479 Root 7 = 22.903553760896 Root 8 = 22.903553761223 Root 9 = 24.578470357365 Root 10 = 24.611109887208 Norms of the Right Residuals Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 Root I= 3 Norm= 1.13D-07 Max= 1.25D-08 Root I= 4 Norm= 1.52D-07 Max= 2.47D-08 Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 Root I= 7 Norm= 1.47D-07 Max= 2.90D-08 Root I= 8 Norm= 9.72D-08 Max= 1.25D-08 Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.389052093613 10.586645861020 117.113757435212 2 0.518661813139 14.113505691105 87.847902750443 3 0.653737795763 17.789110104620 69.696677806161 4 0.653737795776 17.789110104981 69.696677804746 5 0.660756564011 17.980100501635 68.956337330109 6 0.679917022315 18.501483087479 67.013107519961 7 0.841690149914 22.903553760896 54.133165899208 8 0.841690149926 22.903553761223 54.133165898435 9 0.903242204931 24.578470357365 50.444224453068 10 0.904441685634 24.611109887208 50.377324757077 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 10.5866 eV 117.11 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.692991 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.692991 ---------------------------------------------- Excited State 2: Singlet-A 14.1135 eV 87.85 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.687253 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.687253 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 -0.162163 ---------------------------------------------- Excited State 3: Singlet-A 17.7891 eV 69.70 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.544962 1 1 6 1 0.428291 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.544962 1 1 6 1 0.428291 ---------------------------------------------- Excited State 4: Singlet-A 17.7891 eV 69.70 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.410575 1 1 6 1 -0.558430 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.410575 1 1 6 1 -0.558430 ---------------------------------------------- Excited State 5: Singlet-A 17.9801 eV 68.96 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.676669 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.676669 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.165981 1 1 1 1 3 1 2 1 -0.165981 ---------------------------------------------- Excited State 6: Singlet-A 18.5015 eV 67.01 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.253777 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.253777 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.788189 1 1 1 1 2 1 4 1 -0.324876 1 1 1 1 4 1 2 1 -0.324876 ---------------------------------------------- Excited State 7: Singlet-A 22.9036 eV 54.13 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.576305 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.576305 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.197919 1 1 1 1 2 1 6 1 -0.280206 1 1 1 1 4 1 5 1 -0.106542 1 1 1 1 4 1 6 1 0.150838 1 1 1 1 5 1 2 1 0.197919 1 1 1 1 5 1 4 1 -0.106542 1 1 1 1 6 1 2 1 -0.280206 1 1 1 1 6 1 4 1 0.150838 ---------------------------------------------- Excited State 8: Singlet-A 22.9036 eV 54.13 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.191435 1 1 9 1 0.549183 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.191435 1 1 9 1 0.549183 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.314006 1 1 1 1 2 1 6 1 -0.138157 1 1 1 1 4 1 5 1 0.169033 1 1 1 1 5 1 2 1 -0.314006 1 1 1 1 5 1 4 1 0.169033 1 1 1 1 6 1 2 1 -0.138157 ---------------------------------------------- Excited State 9: Singlet-A 24.5785 eV 50.44 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.159585 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.159585 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.552058 1 1 1 1 3 1 2 1 0.552058 1 1 1 1 3 1 4 1 -0.363953 1 1 1 1 4 1 3 1 -0.363953 ---------------------------------------------- Excited State 10: Singlet-A 24.6111 eV 50.38 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.625828 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.625828 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.388045 1 1 1 1 4 1 4 1 -0.117149 Total Energy, E(EOM-CCSD) = -0.226064637109 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:26:20 2020, MaxMem= 33554432 cpu: 9.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 13 2.173185 Leave Link 108 at Fri Dec 4 12:26:20 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.150000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.150000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 758.3441970 758.3441970 Leave Link 202 at Fri Dec 4 12:26:20 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.4601540944 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:26:20 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.50D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:26:20 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:26:20 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:26:20 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.13093542370289 Leave Link 401 at Fri Dec 4 12:26:21 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071919. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.07319171969204 DIIS: error= 4.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.07319171969204 IErMin= 1 ErrMin= 4.18D-03 ErrMax= 4.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.072 Goal= None Shift= 0.000 GapD= 2.072 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.73D-05 MaxDP=1.39D-03 OVMax= 7.66D-03 Cycle 2 Pass 1 IDiag 1: E= -1.07335312089083 Delta-E= -0.000161401199 Rises=F Damp=F DIIS: error= 6.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.07335312089083 IErMin= 2 ErrMin= 6.42D-04 ErrMax= 6.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.42D-03 Coeff-Com: -0.117D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+00 0.112D+01 Gap= 0.581 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=4.76D-04 DE=-1.61D-04 OVMax= 1.69D-03 Cycle 3 Pass 1 IDiag 1: E= -1.07335829357177 Delta-E= -0.000005172681 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.07335829357177 IErMin= 3 ErrMin= 4.66D-05 ErrMax= 4.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-08 BMatP= 2.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-01-0.233D+00 0.121D+01 Coeff: 0.212D-01-0.233D+00 0.121D+01 Gap= 0.582 Goal= None Shift= 0.000 RMSDP=6.08D-06 MaxDP=1.58D-04 DE=-5.17D-06 OVMax= 2.63D-04 Cycle 4 Pass 1 IDiag 1: E= -1.07335838950646 Delta-E= -0.000000095935 Rises=F Damp=F DIIS: error= 3.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.07335838950646 IErMin= 4 ErrMin= 3.92D-06 ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 3.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-02 0.341D-01-0.231D+00 0.120D+01 Coeff: -0.282D-02 0.341D-01-0.231D+00 0.120D+01 Gap= 0.582 Goal= None Shift= 0.000 RMSDP=9.07D-07 MaxDP=2.65D-05 DE=-9.59D-08 OVMax= 2.42D-05 Cycle 5 Pass 1 IDiag 1: E= -1.07335839030217 Delta-E= -0.000000000796 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.07335839030217 IErMin= 5 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-13 BMatP= 3.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.286D-02 0.212D-01-0.143D+00 0.112D+01 Coeff: 0.224D-03-0.286D-02 0.212D-01-0.143D+00 0.112D+01 Gap= 0.582 Goal= None Shift= 0.000 RMSDP=5.48D-08 MaxDP=1.61D-06 DE=-7.96D-10 OVMax= 9.29D-07 Cycle 6 Pass 1 IDiag 1: E= -1.07335839030355 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.24D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.07335839030355 IErMin= 6 ErrMin= 7.24D-09 ErrMax= 7.24D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-16 BMatP= 6.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-04 0.166D-03-0.128D-02 0.930D-02-0.971D-01 0.109D+01 Coeff: -0.129D-04 0.166D-03-0.128D-02 0.930D-02-0.971D-01 0.109D+01 Gap= 0.582 Goal= None Shift= 0.000 RMSDP=1.52D-09 MaxDP=3.13D-08 DE=-1.38D-12 OVMax= 2.53D-08 SCF Done: E(RHF) = -1.07335839030 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.2741 KE= 8.424259501725D-01 PE=-2.918252868974D+00 EE= 5.423144340715D-01 Leave Link 502 at Fri Dec 4 12:26:23 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.20791986D+02 Leave Link 801 at Fri Dec 4 12:26:23 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 3 was old state 4 New state 4 was old state 3 New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 10.123778739579150 Root 2 : 13.862379800467120 Root 3 : 17.485108207281770 Root 4 : 17.485123713112630 Root 5 : 17.613943456653200 Root 6 : 23.279488897075560 Root 7 : 23.926124993265940 Root 8 : 23.926124993266130 Root 9 : 32.506962948681640 Root 10 : 35.310790569857580 Root 11 : 38.586873929716660 Root 12 : 49.739382013249160 Root 13 : 49.739844721730620 Root 14 : 52.951652271672660 Root 15 : 54.337343394751590 Root 16 : 54.337343394751780 Root 17 : 58.736059987330500 Root 18 : 58.736059987333410 Root 19 : 61.319348172818880 Root 20 : 61.320021400015480 Root 21 : 66.231037829582410 Root 22 : 66.231037829582430 Root 23 : 69.099844116703100 Root 24 : 81.131688805495680 Root 25 : 84.359987282510700 Root 26 : 84.359987282510890 Root 27 : 87.616125721812070 Root 28 : 87.994450994507130 Root 29 : 118.176673593795400 Root 30 : 119.525712271801800 Root 31 : 121.142975059526700 Root 32 : 121.143159489969500 Root 33 : 126.252274651048000 Root 34 : 126.252274651053800 Root 35 : 148.388499106550300 Root 36 : 152.597450238905000 Root 37 : 152.597450238905100 Root 38 : 160.705491840142900 Root 39 : 160.705491840143800 Root 40 : 162.657890777578800 Iteration 2 Dimension 65 NMult 40 NNew 25 CISAX will form 25 AO SS matrices at one time. NMat= 25 NSing= 25 JSym2X= 0. Root 1 has converged. Root 2 has converged. New state 3 was old state 4 Root 3 not converged, maximum delta is 0.035339050201349 New state 4 was old state 3 Root 4 not converged, maximum delta is 0.035338983031719 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.020906436652595 Root 8 not converged, maximum delta is 0.020906436652595 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 10.123736825026420 Change is -0.000041914552733 Root 2 : 13.862323342926430 Change is -0.000056457540683 Root 3 : 17.485082202708210 Change is -0.000041510404417 Root 4 : 17.485082202708240 Change is -0.000026004573527 Root 5 : 17.613832995858470 Change is -0.000110460794727 Root 6 : 23.279466401702460 Change is -0.000022495373099 Root 7 : 23.926112150597130 Change is -0.000012842668811 Root 8 : 23.926112150597530 Change is -0.000012842668603 Root 9 : 32.506932465093550 Change is -0.000030483588095 Root 10 : 35.310592059397670 Change is -0.000198510459914 Root 11 : 38.586686431512830 Change is -0.000187498203828 Root 12 : 49.739140033493500 Change is -0.000241979755655 Root 13 : 49.739140033493730 Change is -0.000704688236893 Root 14 : 52.951388018432920 Change is -0.000264253239737 Root 15 : 54.337049685444890 Change is -0.000293709306703 Root 16 : 54.337049685444930 Change is -0.000293709306842 Root 17 : 58.735925287687490 Change is -0.000134699643007 Root 18 : 58.735925287690240 Change is -0.000134699643164 Root 19 : 61.319168291988020 Change is -0.000179880830855 Root 20 : 61.319168291988200 Change is -0.000853108027275 Root 21 : 66.230675386646680 Change is -0.000362442935725 Root 22 : 66.230675386646690 Change is -0.000362442935737 Root 23 : 69.099716295162470 Change is -0.000127821540634 Root 24 : 81.130840781332410 Change is -0.000848024163281 Root 25 : 84.359657495737140 Change is -0.000329786773566 Root 26 : 84.359657495737220 Change is -0.000329786773663 Root 27 : 87.614521939832370 Change is -0.001603781979691 Root 28 : 87.993379618167580 Change is -0.001071376339553 Root 29 : 118.175686738301800 Change is -0.000986855493575 Root 30 : 119.524204704412200 Change is -0.001507567389609 Root 31 : 121.141973558121500 Change is -0.001185931848056 Root 32 : 121.141973558122500 Change is -0.001001501404183 Root 33 : 126.251196900136200 Change is -0.001077750911806 Root 34 : 126.251196900141900 Change is -0.001077750911951 Root 35 : 148.387650346391800 Change is -0.000848760158540 Root 36 : 152.597378445856100 Change is -0.000071793049011 Root 37 : 152.597378445856300 Change is -0.000071793048672 Root 38 : 160.705491840143300 Change is 0.000000000000435 Root 39 : 160.705491840143500 Change is -0.000000000000387 Root 40 : 162.657552363200400 Change is -0.000338414378439 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.7417 3.0335 0.7524 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.9075 0.9982 0.0000 1.8201 0.7797 4 0.9982 -0.9075 0.0000 1.8201 0.7797 5 0.0000 0.0000 -0.5791 0.3354 0.1447 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0529 0.0028 0.0022 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4802 0.2306 0.4131 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.4559 -0.5015 0.0000 0.4593 0.4766 4 -0.5015 0.4559 0.0000 0.4593 0.4766 5 0.0000 0.0000 0.2279 0.0519 0.0535 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.1000 0.0100 0.0056 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.5449 -0.4954 0.0000 4 -0.4954 -0.5449 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 -0.1567 0.3131 0.0000 8 -0.3131 -0.1567 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.0435 0.0000 0.0000 0.0000 2 -0.7954 -0.7954 -0.6776 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 -0.4954 -0.5449 4 0.0000 0.0000 0.0000 0.0000 -0.5449 0.4954 5 0.0000 0.0000 0.4952 0.0000 0.0000 0.0000 6 -0.3911 -0.3911 1.8012 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 1.1447 0.5729 8 0.0000 0.0000 0.0000 0.0000 -0.5729 1.1447 9 0.0000 0.0000 0.2172 0.0000 0.0000 0.0000 10 0.5190 0.5190 -0.0096 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -349.7087 349.7081 0.0000 -0.0002 4 349.7081 -349.7087 0.0000 -0.0002 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8363 0.8363 0.5575 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.4138 -0.5006 0.0000 0.9144 0.6096 4 -0.5006 -0.4138 0.0000 0.9144 0.6096 5 0.0000 0.0000 -0.1320 0.1320 0.0880 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0053 0.0053 0.0035 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 10.1237 eV 122.47 nm f=0.7524 =0.000 1 -> 2 0.70680 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 13.8623 eV 89.44 nm f=0.0000 =0.000 1 -> 3 0.70690 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 17.4851 eV 70.91 nm f=0.7797 =0.000 1 -> 5 0.24744 1 -> 6 0.66232 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 17.4851 eV 70.91 nm f=0.7797 =0.000 1 -> 5 0.66232 1 -> 6 -0.24744 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 17.6138 eV 70.39 nm f=0.1447 =0.000 1 -> 4 0.70662 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 23.2795 eV 53.26 nm f=0.0000 =0.000 1 -> 7 0.70541 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 23.9261 eV 51.82 nm f=0.0000 =0.000 1 -> 8 0.68298 1 -> 9 0.18180 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 23.9261 eV 51.82 nm f=0.0000 =0.000 1 -> 8 -0.18180 1 -> 9 0.68298 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 32.5069 eV 38.14 nm f=0.0022 =0.000 1 -> 10 0.70582 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.3106 eV 35.11 nm f=0.0000 =0.000 1 -> 11 0.70537 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.224282047259 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:26:24 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.20791986D+02 Leave Link 801 at Fri Dec 4 12:26:24 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275795 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1722249870D-01 E2= -0.3609773943D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1008574488D+01 E2 = -0.3609773943D-01 EUMP2 = -0.11094561297352D+01 Leave Link 804 at Fri Dec 4 12:26:24 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.62169327D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 4.4565643D-02 conv= 1.00D-06. RLE energy= -0.0443122657 E3= -0.73214021D-02 EUMP3= -0.11167775319D+01 E4(DQ)= -0.27466642D-02 UMP4(DQ)= -0.11195241961D+01 E4(SDQ)= -0.30435070D-02 UMP4(SDQ)= -0.11198210389D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.42789474E-01 E(Corr)= -1.1161478644 NORM(A)= 0.10157838D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6839050D-02 conv= 1.00D-06. RLE energy= -0.0484103956 DE(Corr)= -0.46672006E-01 E(CORR)= -1.1200303960 Delta=-3.88D-03 NORM(A)= 0.10204117D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2957126D-03 conv= 1.00D-06. RLE energy= -0.0485568081 DE(Corr)= -0.48362085E-01 E(CORR)= -1.1217204754 Delta=-1.69D-03 NORM(A)= 0.10210182D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.3746038D-04 conv= 1.00D-06. RLE energy= -0.0486119694 DE(Corr)= -0.48582590E-01 E(CORR)= -1.1219409803 Delta=-2.21D-04 NORM(A)= 0.10211219D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.0565332D-05 conv= 1.00D-06. RLE energy= -0.0486064079 DE(Corr)= -0.48608248E-01 E(CORR)= -1.1219666382 Delta=-2.57D-05 NORM(A)= 0.10211179D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.9013779D-06 conv= 1.00D-06. RLE energy= -0.0486064997 DE(Corr)= -0.48606484E-01 E(CORR)= -1.1219648743 Delta= 1.76D-06 NORM(A)= 0.10211181D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0248482D-06 conv= 1.00D-06. RLE energy= -0.0486065149 DE(Corr)= -0.48606491E-01 E(CORR)= -1.1219648810 Delta=-6.67D-09 NORM(A)= 0.10211181D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.0533249D-07 conv= 1.00D-06. RLE energy= -0.0486065078 DE(Corr)= -0.48606508E-01 E(CORR)= -1.1219648982 Delta=-1.72D-08 NORM(A)= 0.10211181D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.7318064D-08 conv= 1.00D-06. RLE energy= -0.0486065032 DE(Corr)= -0.48606505E-01 E(CORR)= -1.1219648954 Delta= 2.80D-09 NORM(A)= 0.10211181D+01 CI/CC converged in 9 iterations to DelEn= 2.80D-09 Conv= 1.00D-08 ErrA1= 4.73D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.109934D+00 Largest amplitude= 1.10D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 11.432511544123 Root 2 = 15.108869063035 Root 3 = 18.748502048361 Root 4 = 18.748502048361 Root 5 = 18.956291426935 Root 6 = 24.579194757921 Root 7 = 25.208656761928 Root 8 = 25.208656761928 Root 9 = 33.800965595917 Root 10 = 36.604583996791 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.98D-01 Max= 1.07D-01 Root I= 2 Norm= 3.38D-01 Max= 1.38D-01 Root I= 3 Norm= 3.75D-01 Max= 8.04D-02 Root I= 4 Norm= 3.75D-01 Max= 9.51D-02 Root I= 5 Norm= 4.78D-01 Max= 9.09D-02 Root I= 6 Norm= 3.83D-01 Max= 1.14D-01 Root I= 7 Norm= 3.52D-01 Max= 8.62D-02 Root I= 8 Norm= 3.52D-01 Max= 7.81D-02 Root I= 9 Norm= 3.59D-01 Max= 8.47D-02 Root I= 10 Norm= 4.62D-01 Max= 8.31D-02 Root I= 11 Norm= 7.99D-01 Max= 5.59D-01 Root I= 12 Norm= 7.99D-01 Max= 6.61D-01 Root I= 13 Norm= 9.96D-01 Max= 8.32D-01 Root I= 14 Norm= 9.96D-01 Max= 8.84D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 10.345421220867 Root 2 = 14.075314221004 Root 3 = 17.660701361999 Root 4 = 17.660701361999 Root 5 = 17.693468949276 Root 6 = 21.011109124297 Root 7 = 22.954316081229 Root 8 = 22.954316081229 Root 9 = 28.961763897685 Root 10 = 30.266148498624 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.12D-01 Max= 2.36D-02 Root I= 2 Norm= 1.51D-01 Max= 2.56D-02 Root I= 3 Norm= 9.96D-02 Max= 2.50D-02 Root I= 4 Norm= 9.96D-02 Max= 2.94D-02 Root I= 5 Norm= 1.67D-01 Max= 2.44D-02 Root I= 6 Norm= 4.66D-01 Max= 1.12D-01 Root I= 7 Norm= 1.85D-01 Max= 1.04D-01 Root I= 8 Norm= 1.85D-01 Max= 9.81D-02 Root I= 9 Norm= 4.96D-01 Max= 1.20D-01 Root I= 10 Norm= 8.19D-01 Max= 1.94D-01 Root I= 11 Norm= 7.71D-01 Max= 7.39D-01 Root I= 12 Norm= 7.71D-01 Max= 5.33D-01 Root I= 13 Norm= 9.30D-01 Max= 7.43D-01 Root I= 14 Norm= 9.30D-01 Max= 6.51D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 10.296677607560 Root 2 = 13.968054963637 Root 3 = 17.530800136834 Root 4 = 17.607784409130 Root 5 = 17.607784409130 Root 6 = 17.805784085166 Root 7 = 22.391507943081 Root 8 = 22.391507943081 Root 9 = 24.290397560245 Root 10 = 24.461707428128 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.87D-02 Max= 3.08D-03 Root I= 2 Norm= 4.30D-02 Max= 7.68D-03 Root I= 3 Norm= 6.13D-02 Max= 9.03D-03 Root I= 4 Norm= 1.67D-02 Max= 4.93D-03 Root I= 5 Norm= 1.67D-02 Max= 4.74D-03 Root I= 6 Norm= 1.76D-01 Max= 3.20D-02 Root I= 7 Norm= 7.10D-02 Max= 1.97D-02 Root I= 8 Norm= 7.10D-02 Max= 2.55D-02 Root I= 9 Norm= 2.22D-01 Max= 2.83D-02 Root I= 10 Norm= 1.99D-01 Max= 4.93D-02 Root I= 11 Norm= 6.51D-01 Max= 5.03D-01 Root I= 12 Norm= 6.51D-01 Max= 5.34D-01 Root I= 13 Norm= 9.98D-01 Max= 5.36D-01 Root I= 14 Norm= 9.98D-01 Max= 6.85D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 10.295847781238 Root 2 = 13.962411123315 Root 3 = 17.520807699551 Root 4 = 17.564467732765 Root 5 = 17.607277713087 Root 6 = 17.607277713087 Root 7 = 22.366395672178 Root 8 = 22.366395672178 Root 9 = 23.875657426220 Root 10 = 24.148429156840 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.93D-03 Max= 4.35D-04 Root I= 2 Norm= 7.99D-03 Max= 1.46D-03 Root I= 3 Norm= 1.20D-02 Max= 2.00D-03 Root I= 4 Norm= 3.62D-02 Max= 6.15D-03 Root I= 5 Norm= 2.83D-03 Max= 4.73D-04 Root I= 6 Norm= 2.83D-03 Max= 4.53D-04 Root I= 7 Norm= 1.35D-02 Max= 4.44D-03 Root I= 8 Norm= 1.35D-02 Max= 3.90D-03 Root I= 9 Norm= 5.16D-02 Max= 7.68D-03 Root I= 10 Norm= 6.16D-02 Max= 1.33D-02 Root I= 11 Norm= 6.61D-01 Max= 5.69D-01 Root I= 12 Norm= 6.61D-01 Max= 4.78D-01 Root I= 13 Norm= 8.98D-01 Max= 6.06D-01 Root I= 14 Norm= 8.98D-01 Max= 5.90D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 10.295796263769 Root 2 = 13.962253115543 Root 3 = 17.519809580415 Root 4 = 17.553523500693 Root 5 = 17.607244367730 Root 6 = 17.607244367730 Root 7 = 22.363600946413 Root 8 = 22.363600946413 Root 9 = 23.845955370895 Root 10 = 24.127731241910 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.96D-04 Max= 5.96D-05 Root I= 2 Norm= 1.36D-03 Max= 2.20D-04 Root I= 3 Norm= 1.92D-03 Max= 4.61D-04 Root I= 4 Norm= 6.15D-03 Max= 9.46D-04 Root I= 5 Norm= 3.65D-04 Max= 8.25D-05 Root I= 6 Norm= 3.65D-04 Max= 7.13D-05 Root I= 7 Norm= 3.34D-03 Max= 8.69D-04 Root I= 8 Norm= 3.34D-03 Max= 6.66D-04 Root I= 9 Norm= 9.54D-03 Max= 2.20D-03 Root I= 10 Norm= 1.09D-02 Max= 1.88D-03 Root I= 11 Norm= 6.56D-01 Max= 5.66D-01 Root I= 12 Norm= 6.56D-01 Max= 6.09D-01 Root I= 13 Norm= 9.55D-01 Max= 6.56D-01 Root I= 14 Norm= 9.55D-01 Max= 5.20D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 10.295795914142 Root 2 = 13.962314464005 Root 3 = 17.519893348064 Root 4 = 17.553840282107 Root 5 = 17.607250372165 Root 6 = 17.607250372165 Root 7 = 22.363184656100 Root 8 = 22.363184656100 Root 9 = 23.844473966724 Root 10 = 24.127036374444 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.66D-05 Max= 5.96D-06 Root I= 2 Norm= 2.60D-04 Max= 3.62D-05 Root I= 3 Norm= 3.08D-04 Max= 4.55D-05 Root I= 4 Norm= 1.28D-03 Max= 1.78D-04 Root I= 5 Norm= 6.18D-05 Max= 2.07D-05 Root I= 6 Norm= 6.18D-05 Max= 1.63D-05 Root I= 7 Norm= 5.85D-04 Max= 8.02D-05 Root I= 8 Norm= 5.85D-04 Max= 7.99D-05 Root I= 9 Norm= 1.86D-03 Max= 3.01D-04 Root I= 10 Norm= 2.03D-03 Max= 3.23D-04 Root I= 11 Norm= 6.95D-01 Max= 4.95D-01 Root I= 12 Norm= 6.95D-01 Max= 6.32D-01 Root I= 13 Norm= 8.64D-01 Max= 5.88D-01 Root I= 14 Norm= 8.64D-01 Max= 5.38D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 10.295795191367 Root 2 = 13.962315330930 Root 3 = 17.519890522696 Root 4 = 17.553930388870 Root 5 = 17.607247882763 Root 6 = 17.607247882763 Root 7 = 22.363205588458 Root 8 = 22.363205588458 Root 9 = 23.843727865361 Root 10 = 24.127091522074 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.97D-06 Max= 1.01D-06 Root I= 2 Norm= 3.80D-05 Max= 4.54D-06 Root I= 3 Norm= 3.38D-05 Max= 5.68D-06 Root I= 4 Norm= 2.13D-04 Max= 2.96D-05 Root I= 5 Norm= 1.04D-05 Max= 2.25D-06 Root I= 6 Norm= 1.04D-05 Max= 2.16D-06 Root I= 7 Norm= 6.12D-05 Max= 1.40D-05 Root I= 8 Norm= 6.12D-05 Max= 1.62D-05 Root I= 9 Norm= 3.50D-04 Max= 5.92D-05 Root I= 10 Norm= 5.67D-04 Max= 9.66D-05 Root I= 11 Norm= 9.62D-01 Max= 6.61D-01 Root I= 12 Norm= 9.62D-01 Max= 5.05D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 105, NOld= 94, NNew= 11 Right eigenvalues (eV) at iteration 8 Root 1 = 10.295795133933 Root 2 = 13.962316640819 Root 3 = 17.519890540358 Root 4 = 17.553950415922 Root 5 = 17.607247395974 Root 6 = 17.607247395974 Root 7 = 22.363204091045 Root 8 = 22.363204091045 Root 9 = 23.843646795602 Root 10 = 24.127100348978 Norms of the Right Residuals Root I= 1 Norm= 4.75D-06 Max= 5.93D-07 Root I= 2 Norm= 4.53D-06 Max= 5.78D-07 Root I= 3 Norm= 3.48D-06 Max= 5.25D-07 Root I= 4 Norm= 2.55D-05 Max= 4.06D-06 Root I= 5 Norm= 2.01D-06 Max= 3.39D-07 Root I= 6 Norm= 2.03D-06 Max= 3.15D-07 Root I= 7 Norm= 6.70D-06 Max= 1.22D-06 Root I= 8 Norm= 6.71D-06 Max= 1.29D-06 Root I= 9 Norm= 5.09D-05 Max= 7.07D-06 Root I= 10 Norm= 7.64D-05 Max= 1.75D-05 New vectors created: 7 Right Eigenvector. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 105, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 10.295795099009 Root 2 = 13.962316815801 Root 3 = 17.519890252625 Root 4 = 17.553951638265 Root 5 = 17.607247312045 Root 6 = 17.607247312193 Root 7 = 22.363204151743 Root 8 = 22.363204151743 Root 9 = 23.843632282366 Root 10 = 24.127101652686 Norms of the Right Residuals Root I= 1 Norm= 4.74D-06 Max= 5.90D-07 Root I= 2 Norm= 1.55D-06 Max= 2.30D-07 Root I= 3 Norm= 2.26D-06 Max= 3.98D-07 Root I= 4 Norm= 2.86D-06 Max= 6.50D-07 Root I= 5 Norm= 5.48D-07 Max= 8.58D-08 Root I= 6 Norm= 5.45D-07 Max= 9.11D-08 Root I= 7 Norm= 1.03D-06 Max= 1.53D-07 Root I= 8 Norm= 1.03D-06 Max= 1.50D-07 Root I= 9 Norm= 9.20D-06 Max= 1.50D-06 Root I= 10 Norm= 1.36D-05 Max= 3.55D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 112, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 10.295795073458 Root 2 = 13.962316810435 Root 3 = 17.519890219339 Root 4 = 17.553951643332 Root 5 = 17.607247304044 Root 6 = 17.607247306095 Root 7 = 22.363204243911 Root 8 = 22.363204244425 Root 9 = 23.843631290529 Root 10 = 24.127101671500 Norms of the Right Residuals Root I= 1 Norm= 4.68D-06 Max= 5.78D-07 Root I= 2 Norm= 1.53D-06 Max= 2.40D-07 Root I= 3 Norm= 2.24D-06 Max= 3.75D-07 Root I= 4 Norm= 2.81D-06 Max= 5.95D-07 Root I= 5 Norm= 9.52D-08 Max= 1.57D-08 Root I= 6 Norm= 2.28D-07 Max= 3.26D-08 Root I= 7 Norm= 3.17D-07 Max= 3.84D-08 Root I= 8 Norm= 3.11D-07 Max= 4.01D-08 Root I= 9 Norm= 1.44D-06 Max= 2.08D-07 Root I= 10 Norm= 2.29D-06 Max= 6.97D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 118, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 10.295795073458 Root 2 = 13.962316810436 Root 3 = 17.519890219339 Root 4 = 17.553951643332 Root 5 = 17.607247304223 Root 6 = 17.607247304513 Root 7 = 22.363204249991 Root 8 = 22.363204251721 Root 9 = 23.843631290530 Root 10 = 24.127101671501 Norms of the Right Residuals Root I= 1 Norm= 4.68D-06 Max= 5.78D-07 Root I= 2 Norm= 1.53D-06 Max= 2.40D-07 Root I= 3 Norm= 2.24D-06 Max= 3.75D-07 Root I= 4 Norm= 2.81D-06 Max= 5.95D-07 Root I= 5 Norm= 2.02D-07 Max= 3.71D-08 Root I= 6 Norm= 1.31D-07 Max= 1.90D-08 Root I= 7 Norm= 2.23D-07 Max= 2.92D-08 Root I= 8 Norm= 1.62D-07 Max= 2.27D-08 Root I= 9 Norm= 1.44D-06 Max= 2.08D-07 Root I= 10 Norm= 2.29D-06 Max= 6.97D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 125, NOld= 122, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 10.295795073458 Root 2 = 13.962316810435 Root 3 = 17.519890219339 Root 4 = 17.553951643332 Root 5 = 17.607247304302 Root 6 = 17.607247304443 Root 7 = 22.363204250773 Root 8 = 22.363204252152 Root 9 = 23.843631290530 Root 10 = 24.127101671500 Norms of the Right Residuals Root I= 1 Norm= 4.68D-06 Max= 5.78D-07 Root I= 2 Norm= 1.53D-06 Max= 2.40D-07 Root I= 3 Norm= 2.24D-06 Max= 3.75D-07 Root I= 4 Norm= 2.81D-06 Max= 5.95D-07 Root I= 5 Norm= 2.11D-07 Max= 3.87D-08 Root I= 6 Norm= 1.76D-07 Max= 2.99D-08 Root I= 7 Norm= 1.87D-07 Max= 2.64D-08 Root I= 8 Norm= 1.53D-07 Max= 2.40D-08 Root I= 9 Norm= 1.44D-06 Max= 2.08D-07 Root I= 10 Norm= 2.29D-06 Max= 6.97D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 128, NOld= 125, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 10.295795073458 Root 2 = 13.962316810436 Root 3 = 17.519890219339 Root 4 = 17.553951643332 Root 5 = 17.607247303925 Root 6 = 17.607247304252 Root 7 = 22.363204250856 Root 8 = 22.363204252156 Root 9 = 23.843631290530 Root 10 = 24.127101671500 Norms of the Right Residuals Root I= 1 Norm= 4.68D-06 Max= 5.78D-07 Root I= 2 Norm= 1.53D-06 Max= 2.40D-07 Root I= 3 Norm= 2.24D-06 Max= 3.75D-07 Root I= 4 Norm= 2.81D-06 Max= 5.95D-07 Root I= 5 Norm= 1.12D-07 Max= 2.37D-08 Root I= 6 Norm= 9.70D-08 Max= 1.67D-08 Root I= 7 Norm= 1.81D-07 Max= 2.63D-08 Root I= 8 Norm= 1.53D-07 Max= 2.42D-08 Root I= 9 Norm= 1.44D-06 Max= 2.08D-07 Root I= 10 Norm= 2.29D-06 Max= 6.97D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.378363523379 10.295795073458 120.422159393617 2 0.513105723767 13.962316810436 88.799150760805 3 0.643844146596 17.519890219339 70.767673763814 4 0.645095880949 17.553951643332 70.630357233038 5 0.647054460523 17.607247303925 70.416565066569 6 0.647054460535 17.607247304252 70.416565065261 7 0.821832669941 22.363204250856 55.441155100685 8 0.821832669989 22.363204252156 55.441155097462 9 0.876237364949 23.843631290530 51.998869648368 10 0.886654710220 24.127101671500 51.387932636954 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 10.2958 eV 120.42 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.693209 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.693209 ---------------------------------------------- Excited State 2: Singlet-A 13.9623 eV 88.80 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.683960 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.683960 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 3 1 3 1 0.159555 ---------------------------------------------- Excited State 3: Singlet-A 17.5199 eV 70.77 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.671285 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.671285 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.184463 1 1 1 1 3 1 2 1 0.184463 ---------------------------------------------- Excited State 4: Singlet-A 17.5540 eV 70.63 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.235525 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.235525 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.811008 1 1 1 1 2 1 4 1 -0.308549 1 1 1 1 4 1 2 1 -0.308549 ---------------------------------------------- Excited State 5: Singlet-A 17.6072 eV 70.42 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.178808 1 1 6 1 -0.669151 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.178808 1 1 6 1 -0.669151 ---------------------------------------------- Excited State 6: Singlet-A 17.6072 eV 70.42 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.670208 1 1 6 1 0.174801 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.670208 1 1 6 1 0.174801 ---------------------------------------------- Excited State 7: Singlet-A 22.3632 eV 55.44 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.434732 1 1 9 1 0.361849 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.434732 1 1 9 1 0.361849 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.106236 1 1 1 1 2 1 6 1 -0.352786 1 1 1 1 4 1 6 1 0.179038 1 1 1 1 5 1 2 1 -0.106236 1 1 1 1 6 1 2 1 -0.352786 1 1 1 1 6 1 4 1 0.179038 ---------------------------------------------- Excited State 8: Singlet-A 22.3632 eV 55.44 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.503688 1 1 9 1 -0.257343 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.503688 1 1 9 1 -0.257343 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.366135 1 1 1 1 4 1 5 1 0.185812 1 1 1 1 5 1 2 1 -0.366135 1 1 1 1 5 1 4 1 0.185812 ---------------------------------------------- Excited State 9: Singlet-A 23.8436 eV 52.00 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.180857 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.180857 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.556787 1 1 1 1 3 1 2 1 0.556787 1 1 1 1 3 1 4 1 -0.350000 1 1 1 1 4 1 3 1 -0.350000 ---------------------------------------------- Excited State 10: Singlet-A 24.1271 eV 51.39 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.629619 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.629619 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.374194 1 1 1 1 4 1 4 1 0.132584 Total Energy, E(EOM-CCSD) = -0.235310185162 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:27:11 2020, MaxMem= 33554432 cpu: 8.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 14 2.267671 Leave Link 108 at Fri Dec 4 12:27:11 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.200000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.200000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 696.4654171 696.4654171 Leave Link 202 at Fri Dec 4 12:27:11 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.4409810072 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:27:11 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.20D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:27:12 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:27:12 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:27:12 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.12218377231149 Leave Link 401 at Fri Dec 4 12:27:12 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071919. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.06313429950277 DIIS: error= 3.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.06313429950277 IErMin= 1 ErrMin= 3.95D-03 ErrMax= 3.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.001 Goal= None Shift= 0.000 GapD= 2.001 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.49D-05 MaxDP=1.43D-03 OVMax= 7.28D-03 Cycle 2 Pass 1 IDiag 1: E= -1.06327711448249 Delta-E= -0.000142814980 Rises=F Damp=F DIIS: error= 6.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.06327711448249 IErMin= 2 ErrMin= 6.13D-04 ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03 Coeff-Com: -0.120D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.119D+00 0.112D+01 Gap= 0.564 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=5.03D-04 DE=-1.43D-04 OVMax= 1.64D-03 Cycle 3 Pass 1 IDiag 1: E= -1.06328185763996 Delta-E= -0.000004743157 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.06328185763996 IErMin= 3 ErrMin= 4.40D-05 ErrMax= 4.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-01-0.237D+00 0.121D+01 Coeff: 0.219D-01-0.237D+00 0.121D+01 Gap= 0.564 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=1.62D-04 DE=-4.74D-06 OVMax= 2.56D-04 Cycle 4 Pass 1 IDiag 1: E= -1.06328194664760 Delta-E= -0.000000089008 Rises=F Damp=F DIIS: error= 3.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.06328194664760 IErMin= 4 ErrMin= 3.96D-06 ErrMax= 3.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-02 0.345D-01-0.230D+00 0.120D+01 Coeff: -0.291D-02 0.345D-01-0.230D+00 0.120D+01 Gap= 0.564 Goal= None Shift= 0.000 RMSDP=8.83D-07 MaxDP=2.58D-05 DE=-8.90D-08 OVMax= 2.29D-05 Cycle 5 Pass 1 IDiag 1: E= -1.06328194735394 Delta-E= -0.000000000706 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.06328194735394 IErMin= 5 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-13 BMatP= 2.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.291D-02 0.212D-01-0.143D+00 0.112D+01 Coeff: 0.233D-03-0.291D-02 0.212D-01-0.143D+00 0.112D+01 Gap= 0.564 Goal= None Shift= 0.000 RMSDP=5.08D-08 MaxDP=1.49D-06 DE=-7.06D-10 OVMax= 8.49D-07 Cycle 6 Pass 1 IDiag 1: E= -1.06328194735510 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.47D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.06328194735510 IErMin= 6 ErrMin= 6.47D-09 ErrMax= 6.47D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-16 BMatP= 5.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.172D-03-0.130D-02 0.941D-02-0.979D-01 0.109D+01 Coeff: -0.137D-04 0.172D-03-0.130D-02 0.941D-02-0.979D-01 0.109D+01 Gap= 0.564 Goal= None Shift= 0.000 RMSDP=1.38D-09 MaxDP=2.43D-08 DE=-1.16D-12 OVMax= 2.45D-08 SCF Done: E(RHF) = -1.06328194736 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.2946 KE= 8.213271453702D-01 PE=-2.856974170820D+00 EE= 5.313840709360D-01 Leave Link 502 at Fri Dec 4 12:27:12 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.18123761D+02 Leave Link 801 at Fri Dec 4 12:27:13 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 4 was old state 5 New state 5 was old state 4 Excitation Energies [eV] at current iteration: Root 1 : 9.809623619637524 Root 2 : 13.711622959905930 Root 3 : 17.205874109169870 Root 4 : 17.281530068271360 Root 5 : 17.281530068271390 Root 6 : 22.828239840784960 Root 7 : 23.545717995137990 Root 8 : 23.545717995138010 Root 9 : 32.069372363728230 Root 10 : 35.319582001825400 Root 11 : 38.233730494728120 Root 12 : 49.660050919133440 Root 13 : 49.660050919133790 Root 14 : 52.123557917948650 Root 15 : 54.333416924318480 Root 16 : 54.333416924318490 Root 17 : 58.125211269045740 Root 18 : 58.125211269046210 Root 19 : 60.266345175135630 Root 20 : 60.266345175135800 Root 21 : 65.480236777263340 Root 22 : 65.480236777263360 Root 23 : 68.530219678958020 Root 24 : 80.025959023790830 Root 25 : 83.059576964028690 Root 26 : 83.059576964028840 Root 27 : 86.721826206958940 Root 28 : 87.531904883317050 Root 29 : 115.243422213853300 Root 30 : 120.062697033004200 Root 31 : 121.292964030565400 Root 32 : 121.292964030565500 Root 33 : 125.700247989315600 Root 34 : 125.700247989317000 Root 35 : 144.242734597383400 Root 36 : 152.742924501392300 Root 37 : 152.742924501392800 Root 38 : 159.423976080919400 Root 39 : 159.423976080919900 Root 40 : 161.387456174696100 Iteration 2 Dimension 64 NMult 40 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 24 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. New state 4 was old state 5 Root 4 not converged, maximum delta is 0.261720022861626 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.261720022861626 Root 6 has converged. Root 7 not converged, maximum delta is 0.392049830182171 Root 8 not converged, maximum delta is 0.392049830182171 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 9.809580664445983 Change is -0.000042955191539 Root 2 : 13.711570783280780 Change is -0.000052176625151 Root 3 : 17.205766469908460 Change is -0.000107639261402 Root 4 : 17.281506539259910 Change is -0.000023529011483 Root 5 : 17.281506539259940 Change is -0.000023529011416 Root 6 : 22.828215497553280 Change is -0.000024343231679 Root 7 : 23.545705189442530 Change is -0.000012805695458 Root 8 : 23.545705189442590 Change is -0.000012805695419 Root 9 : 32.069340914355490 Change is -0.000031449372748 Root 10 : 35.319400717035520 Change is -0.000181284789874 Root 11 : 38.233555422381940 Change is -0.000175072346180 Root 12 : 49.659811620341770 Change is -0.000239298791675 Root 13 : 49.659811620342000 Change is -0.000239298791795 Root 14 : 52.123310813067280 Change is -0.000247104881357 Root 15 : 54.333146668821090 Change is -0.000270255497389 Root 16 : 54.333146668821180 Change is -0.000270255497317 Root 17 : 58.125084538800100 Change is -0.000126730245649 Root 18 : 58.125084538800510 Change is -0.000126730245710 Root 19 : 60.266170361517500 Change is -0.000174813618144 Root 20 : 60.266170361517660 Change is -0.000174813618144 Root 21 : 65.479887047498920 Change is -0.000349729764424 Root 22 : 65.479887047499010 Change is -0.000349729764351 Root 23 : 68.530101865699050 Change is -0.000117813258972 Root 24 : 80.025156250808610 Change is -0.000802772982221 Root 25 : 83.059249885610440 Change is -0.000327078418252 Root 26 : 83.059249885610730 Change is -0.000327078418107 Root 27 : 86.720308196670190 Change is -0.001518010288744 Root 28 : 87.530907685318500 Change is -0.000997197998562 Root 29 : 115.242598929764300 Change is -0.000823284088949 Root 30 : 120.061427742358700 Change is -0.001269290645458 Root 31 : 121.292022862174500 Change is -0.000941168390942 Root 32 : 121.292022862174600 Change is -0.000941168390918 Root 33 : 125.699251375419600 Change is -0.000996613895972 Root 34 : 125.699251375420800 Change is -0.000996613896189 Root 35 : 144.241871044275700 Change is -0.000863553107743 Root 36 : 152.742874588396100 Change is -0.000049912996214 Root 37 : 152.742874588396300 Change is -0.000049912996504 Root 38 : 159.423706139992700 Change is -0.000269940926733 Root 39 : 159.423706139993000 Change is -0.000269940926902 Root 40 : 161.387456174696100 Change is -0.000000000000024 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.8044 3.2559 0.7825 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.5543 0.3073 0.1295 4 1.1641 -0.7098 0.0000 1.8589 0.7871 5 0.7098 1.1641 0.0000 1.8589 0.7871 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0686 0.0047 0.0037 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4726 0.2233 0.4130 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2012 0.0405 0.0427 4 -0.5742 0.3501 0.0000 0.4523 0.4748 5 -0.3501 -0.5742 0.0000 0.4523 0.4748 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.1174 0.0138 0.0078 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 -0.3970 -0.6510 0.0000 5 0.6510 -0.3970 0.0000 6 0.0000 0.0000 0.0000 7 -0.3773 -0.0086 0.0000 8 -0.0086 0.3773 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.0716 0.0000 0.0000 0.0000 2 -0.8065 -0.8065 -0.6826 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.4562 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 -0.6510 0.3970 5 0.0000 0.0000 0.0000 0.0000 -0.3970 -0.6510 6 -0.3831 -0.3831 1.8287 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.0294 1.2900 8 0.0000 0.0000 0.0000 0.0000 1.2900 0.0294 9 0.0000 0.0000 0.2661 0.0000 0.0000 0.0000 10 0.5003 0.5003 -0.0079 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 326.7910 -326.7808 0.0000 0.0034 5 -326.7808 326.7910 0.0000 0.0034 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8527 0.8527 0.5685 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.1115 0.1115 0.0744 4 -0.6684 -0.2485 0.0000 0.9169 0.6113 5 -0.2485 -0.6684 0.0000 0.9169 0.6113 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0081 0.0081 0.0054 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 9.8096 eV 126.39 nm f=0.7825 =0.000 1 -> 2 0.70675 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 13.7116 eV 90.42 nm f=0.0000 =0.000 1 -> 3 0.70690 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 17.2058 eV 72.06 nm f=0.1295 =0.000 1 -> 4 0.70658 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 17.2815 eV 71.74 nm f=0.7871 =0.000 1 -> 5 0.70208 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 17.2815 eV 71.74 nm f=0.7871 =0.000 1 -> 6 0.70208 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 22.8282 eV 54.31 nm f=0.0000 =0.000 1 -> 7 0.70553 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 23.5457 eV 52.66 nm f=0.0000 =0.000 1 -> 8 0.67183 1 -> 9 0.21950 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 23.5457 eV 52.66 nm f=0.0000 =0.000 1 -> 8 -0.21950 1 -> 9 0.67183 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 32.0693 eV 38.66 nm f=0.0037 =0.000 1 -> 10 0.70576 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.3194 eV 35.10 nm f=0.0000 =0.000 1 -> 11 0.70546 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.234682202433 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:27:15 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.18123761D+02 Leave Link 801 at Fri Dec 4 12:27:15 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275809 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1840144628D-01 E2= -0.3666949393D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1009158782D+01 E2 = -0.3666949393D-01 EUMP2 = -0.10999514412838D+01 Leave Link 804 at Fri Dec 4 12:27:16 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.67477172D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 4.7655823D-02 conv= 1.00D-06. RLE energy= -0.0453607635 E3= -0.77099338D-02 EUMP3= -0.11076613751D+01 E4(DQ)= -0.29893107D-02 UMP4(DQ)= -0.11106506858D+01 E4(SDQ)= -0.33315302D-02 UMP4(SDQ)= -0.11109929054D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.43695491E-01 E(Corr)= -1.1069774382 NORM(A)= 0.10172667D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8618453D-02 conv= 1.00D-06. RLE energy= -0.0499585030 DE(Corr)= -0.47950127E-01 E(CORR)= -1.1112320745 Delta=-4.25D-03 NORM(A)= 0.10228276D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.5966718D-03 conv= 1.00D-06. RLE energy= -0.0501197514 DE(Corr)= -0.49897223E-01 E(CORR)= -1.1131791708 Delta=-1.95D-03 NORM(A)= 0.10235562D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.9613953D-04 conv= 1.00D-06. RLE energy= -0.0501878988 DE(Corr)= -0.50151384E-01 E(CORR)= -1.1134333310 Delta=-2.54D-04 NORM(A)= 0.10236891D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.8210454D-05 conv= 1.00D-06. RLE energy= -0.0501810244 DE(Corr)= -0.50183407E-01 E(CORR)= -1.1134653540 Delta=-3.20D-05 NORM(A)= 0.10236837D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.1613484D-06 conv= 1.00D-06. RLE energy= -0.0501811267 DE(Corr)= -0.50181120E-01 E(CORR)= -1.1134630671 Delta= 2.29D-06 NORM(A)= 0.10236840D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3427432D-06 conv= 1.00D-06. RLE energy= -0.0501811647 DE(Corr)= -0.50181128E-01 E(CORR)= -1.1134630758 Delta=-8.66D-09 NORM(A)= 0.10236840D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2309523D-07 conv= 1.00D-06. RLE energy= -0.0501811553 DE(Corr)= -0.50181155E-01 E(CORR)= -1.1134631024 Delta=-2.66D-08 NORM(A)= 0.10236840D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.9828145D-08 conv= 1.00D-06. RLE energy= -0.0501811485 DE(Corr)= -0.50181151E-01 E(CORR)= -1.1134630987 Delta= 3.72D-09 NORM(A)= 0.10236840D+01 CI/CC converged in 9 iterations to DelEn= 3.72D-09 Conv= 1.00D-08 ErrA1= 6.98D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.124866D+00 Largest amplitude= 1.25D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 11.165100847368 Root 2 = 14.995686822067 Root 3 = 18.583827875036 Root 4 = 18.583827875036 Root 5 = 18.594999555200 Root 6 = 24.171009341297 Root 7 = 24.869524499338 Root 8 = 24.869524499338 Root 9 = 33.406352188261 Root 10 = 36.656223391917 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.02D-01 Max= 1.09D-01 Root I= 2 Norm= 3.35D-01 Max= 1.33D-01 Root I= 3 Norm= 3.62D-01 Max= 9.36D-02 Root I= 4 Norm= 3.62D-01 Max= 9.39D-02 Root I= 5 Norm= 4.76D-01 Max= 8.77D-02 Root I= 6 Norm= 3.83D-01 Max= 1.13D-01 Root I= 7 Norm= 3.50D-01 Max= 1.01D-01 Root I= 8 Norm= 3.50D-01 Max= 9.89D-02 Root I= 9 Norm= 3.61D-01 Max= 8.83D-02 Root I= 10 Norm= 4.62D-01 Max= 8.36D-02 Root I= 11 Norm= 7.73D-01 Max= 6.76D-01 Root I= 12 Norm= 7.73D-01 Max= 6.78D-01 Root I= 13 Norm= 9.80D-01 Max= 6.70D-01 Root I= 14 Norm= 9.80D-01 Max= 6.72D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 10.072643010141 Root 2 = 13.954058989511 Root 3 = 17.285620835162 Root 4 = 17.497687748409 Root 5 = 17.497687748409 Root 6 = 20.046405697169 Root 7 = 22.465448030739 Root 8 = 22.465448030739 Root 9 = 27.649945685315 Root 10 = 28.686167409027 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.15D-01 Max= 2.34D-02 Root I= 2 Norm= 1.65D-01 Max= 2.65D-02 Root I= 3 Norm= 1.77D-01 Max= 2.49D-02 Root I= 4 Norm= 9.30D-02 Max= 2.77D-02 Root I= 5 Norm= 9.30D-02 Max= 2.63D-02 Root I= 6 Norm= 4.91D-01 Max= 1.20D-01 Root I= 7 Norm= 1.85D-01 Max= 1.02D-01 Root I= 8 Norm= 1.85D-01 Max= 8.60D-02 Root I= 9 Norm= 4.90D-01 Max= 1.17D-01 Root I= 10 Norm= 7.62D-01 Max= 1.82D-01 Root I= 11 Norm= 7.14D-01 Max= 4.88D-01 Root I= 12 Norm= 7.14D-01 Max= 6.72D-01 Root I= 13 Norm= 8.92D-01 Max= 6.85D-01 Root I= 14 Norm= 8.92D-01 Max= 6.11D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 10.023800264032 Root 2 = 13.819204008583 Root 3 = 16.889092113541 Root 4 = 17.097976708125 Root 5 = 17.442402135561 Root 6 = 17.442402135561 Root 7 = 21.870056458231 Root 8 = 21.870056458231 Root 9 = 23.527823837907 Root 10 = 23.986489069757 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.97D-02 Max= 2.94D-03 Root I= 2 Norm= 4.90D-02 Max= 7.24D-03 Root I= 3 Norm= 1.57D-01 Max= 2.60D-02 Root I= 4 Norm= 6.46D-02 Max= 9.55D-03 Root I= 5 Norm= 1.75D-02 Max= 4.45D-03 Root I= 6 Norm= 1.75D-02 Max= 4.41D-03 Root I= 7 Norm= 6.68D-02 Max= 1.82D-02 Root I= 8 Norm= 6.68D-02 Max= 2.39D-02 Root I= 9 Norm= 2.03D-01 Max= 2.59D-02 Root I= 10 Norm= 1.83D-01 Max= 5.27D-02 Root I= 11 Norm= 6.55D-01 Max= 5.42D-01 Root I= 12 Norm= 6.55D-01 Max= 4.45D-01 Root I= 13 Norm= 9.25D-01 Max= 5.31D-01 Root I= 14 Norm= 9.25D-01 Max= 6.10D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 10.023052454386 Root 2 = 13.810904747045 Root 3 = 16.689113907466 Root 4 = 17.087047034324 Root 5 = 17.441876570357 Root 6 = 17.441876570357 Root 7 = 21.844940623145 Root 8 = 21.844940623145 Root 9 = 23.203180087052 Root 10 = 23.692126713544 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.05D-03 Max= 4.66D-04 Root I= 2 Norm= 8.33D-03 Max= 1.45D-03 Root I= 3 Norm= 3.24D-02 Max= 5.84D-03 Root I= 4 Norm= 1.24D-02 Max= 1.98D-03 Root I= 5 Norm= 2.99D-03 Max= 4.93D-04 Root I= 6 Norm= 2.99D-03 Max= 4.84D-04 Root I= 7 Norm= 1.47D-02 Max= 4.15D-03 Root I= 8 Norm= 1.47D-02 Max= 4.73D-03 Root I= 9 Norm= 4.57D-02 Max= 6.17D-03 Root I= 10 Norm= 6.62D-02 Max= 1.41D-02 Root I= 11 Norm= 6.62D-01 Max= 6.26D-01 Root I= 12 Norm= 6.62D-01 Max= 6.25D-01 Root I= 13 Norm= 9.63D-01 Max= 6.19D-01 Root I= 14 Norm= 9.63D-01 Max= 5.52D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 10.023004852242 Root 2 = 13.810610862828 Root 3 = 16.679796954875 Root 4 = 17.085957115140 Root 5 = 17.441836057779 Root 6 = 17.441836057779 Root 7 = 21.842085550329 Root 8 = 21.842085550329 Root 9 = 23.178555927781 Root 10 = 23.666420992878 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.02D-04 Max= 6.25D-05 Root I= 2 Norm= 1.47D-03 Max= 2.29D-04 Root I= 3 Norm= 5.23D-03 Max= 7.90D-04 Root I= 4 Norm= 1.90D-03 Max= 4.68D-04 Root I= 5 Norm= 4.47D-04 Max= 1.09D-04 Root I= 6 Norm= 4.47D-04 Max= 1.24D-04 Root I= 7 Norm= 3.09D-03 Max= 7.48D-04 Root I= 8 Norm= 3.09D-03 Max= 7.45D-04 Root I= 9 Norm= 8.10D-03 Max= 1.83D-03 Root I= 10 Norm= 1.24D-02 Max= 2.47D-03 Root I= 11 Norm= 7.26D-01 Max= 5.03D-01 Root I= 12 Norm= 7.26D-01 Max= 6.89D-01 Root I= 13 Norm= 8.89D-01 Max= 5.85D-01 Root I= 14 Norm= 8.89D-01 Max= 4.88D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 10.023003492594 Root 2 = 13.810669455665 Root 3 = 16.680123787907 Root 4 = 17.086061962797 Root 5 = 17.441840880124 Root 6 = 17.441840880124 Root 7 = 21.841637711875 Root 8 = 21.841637711875 Root 9 = 23.179015504694 Root 10 = 23.665523501685 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.96D-05 Max= 6.74D-06 Root I= 2 Norm= 3.03D-04 Max= 3.55D-05 Root I= 3 Norm= 1.05D-03 Max= 1.48D-04 Root I= 4 Norm= 3.10D-04 Max= 4.57D-05 Root I= 5 Norm= 7.02D-05 Max= 2.27D-05 Root I= 6 Norm= 7.02D-05 Max= 1.65D-05 Root I= 7 Norm= 6.21D-04 Max= 9.92D-05 Root I= 8 Norm= 6.21D-04 Max= 9.32D-05 Root I= 9 Norm= 1.60D-03 Max= 3.02D-04 Root I= 10 Norm= 2.04D-03 Max= 2.83D-04 Root I= 11 Norm= 7.08D-01 Max= 6.78D-01 Root I= 12 Norm= 7.08D-01 Max= 5.39D-01 Root I= 13 Norm= 9.37D-01 Max= 4.52D-01 Root I= 14 Norm= 9.37D-01 Max= 6.12D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 10.023001860879 Root 2 = 13.810671449114 Root 3 = 16.680209263269 Root 4 = 17.086055614911 Root 5 = 17.441837707265 Root 6 = 17.441837707265 Root 7 = 21.841659738593 Root 8 = 21.841659738593 Root 9 = 23.178579423162 Root 10 = 23.665571771503 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.43D-06 Max= 1.03D-06 Root I= 2 Norm= 4.52D-05 Max= 5.63D-06 Root I= 3 Norm= 1.78D-04 Max= 2.17D-05 Root I= 4 Norm= 3.68D-05 Max= 5.68D-06 Root I= 5 Norm= 1.21D-05 Max= 2.81D-06 Root I= 6 Norm= 1.21D-05 Max= 2.41D-06 Root I= 7 Norm= 5.40D-05 Max= 1.39D-05 Root I= 8 Norm= 5.40D-05 Max= 1.25D-05 Root I= 9 Norm= 2.67D-04 Max= 6.29D-05 Root I= 10 Norm= 5.30D-04 Max= 8.45D-05 Root I= 11 Norm= 8.69D-01 Max= 4.48D-01 Root I= 12 Norm= 8.69D-01 Max= 5.58D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 105, NOld= 94, NNew= 11 Right eigenvalues (eV) at iteration 8 Root 1 = 10.023001860163 Root 2 = 13.810673580535 Root 3 = 16.680226248220 Root 4 = 17.086056110268 Root 5 = 17.441837111840 Root 6 = 17.441837111840 Root 7 = 21.841657956943 Root 8 = 21.841657956943 Root 9 = 23.178573411212 Root 10 = 23.665574192926 Norms of the Right Residuals Root I= 1 Norm= 5.60D-06 Max= 6.91D-07 Root I= 2 Norm= 5.39D-06 Max= 7.28D-07 Root I= 3 Norm= 2.17D-05 Max= 3.75D-06 Root I= 4 Norm= 4.42D-06 Max= 7.34D-07 Root I= 5 Norm= 2.61D-06 Max= 4.23D-07 Root I= 6 Norm= 2.68D-06 Max= 4.36D-07 Root I= 7 Norm= 6.62D-06 Max= 1.05D-06 Root I= 8 Norm= 6.60D-06 Max= 1.27D-06 Root I= 9 Norm= 3.83D-05 Max= 8.73D-06 Root I= 10 Norm= 8.97D-05 Max= 2.04D-05 New vectors created: 7 Right Eigenvector. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 105, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 10.023001829065 Root 2 = 13.810673777158 Root 3 = 16.680226949312 Root 4 = 17.086056052612 Root 5 = 17.441837000808 Root 6 = 17.441837000808 Root 7 = 21.841658020927 Root 8 = 21.841658021295 Root 9 = 23.178566734886 Root 10 = 23.665573697950 Norms of the Right Residuals Root I= 1 Norm= 5.49D-06 Max= 6.38D-07 Root I= 2 Norm= 1.82D-06 Max= 3.25D-07 Root I= 3 Norm= 2.39D-06 Max= 6.02D-07 Root I= 4 Norm= 2.95D-06 Max= 4.76D-07 Root I= 5 Norm= 3.39D-07 Max= 6.57D-08 Root I= 6 Norm= 4.26D-07 Max= 6.09D-08 Root I= 7 Norm= 1.11D-06 Max= 1.65D-07 Root I= 8 Norm= 1.11D-06 Max= 1.59D-07 Root I= 9 Norm= 6.90D-06 Max= 8.00D-07 Root I= 10 Norm= 1.75D-05 Max= 4.56D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 112, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 10.023001831672 Root 2 = 13.810673767383 Root 3 = 16.680226943748 Root 4 = 17.086056043999 Root 5 = 17.441836987242 Root 6 = 17.441836988785 Root 7 = 21.841658116166 Root 8 = 21.841658118343 Root 9 = 23.178566002459 Root 10 = 23.665573474311 Norms of the Right Residuals Root I= 1 Norm= 5.48D-06 Max= 6.55D-07 Root I= 2 Norm= 1.81D-06 Max= 3.07D-07 Root I= 3 Norm= 2.41D-06 Max= 6.27D-07 Root I= 4 Norm= 2.94D-06 Max= 4.64D-07 Root I= 5 Norm= 1.60D-07 Max= 2.96D-08 Root I= 6 Norm= 1.95D-07 Max= 3.01D-08 Root I= 7 Norm= 2.84D-07 Max= 3.78D-08 Root I= 8 Norm= 2.18D-07 Max= 2.67D-08 Root I= 9 Norm= 8.58D-07 Max= 1.27D-07 Root I= 10 Norm= 3.22D-06 Max= 8.22D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 118, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 10.023001831671 Root 2 = 13.810673767382 Root 3 = 16.680226943748 Root 4 = 17.086056043999 Root 5 = 17.441836987571 Root 6 = 17.441836988703 Root 7 = 21.841658124541 Root 8 = 21.841658124541 Root 9 = 23.178566002459 Root 10 = 23.665573474311 Norms of the Right Residuals Root I= 1 Norm= 5.48D-06 Max= 6.55D-07 Root I= 2 Norm= 1.81D-06 Max= 3.07D-07 Root I= 3 Norm= 2.41D-06 Max= 6.27D-07 Root I= 4 Norm= 2.94D-06 Max= 4.64D-07 Root I= 5 Norm= 1.50D-07 Max= 2.94D-08 Root I= 6 Norm= 1.69D-07 Max= 2.95D-08 Root I= 7 Norm= 1.92D-07 Max= 2.11D-08 Root I= 8 Norm= 1.67D-07 Max= 2.00D-08 Root I= 9 Norm= 8.58D-07 Max= 1.27D-07 Root I= 10 Norm= 3.22D-06 Max= 8.22D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 124, NOld= 122, NNew= 2 Right eigenvalues (eV) at iteration 12 Root 1 = 10.023001831671 Root 2 = 13.810673767382 Root 3 = 16.680226943748 Root 4 = 17.086056043999 Root 5 = 17.441836987571 Root 6 = 17.441836988703 Root 7 = 21.841658125370 Root 8 = 21.841658126150 Root 9 = 23.178566002459 Root 10 = 23.665573474311 Norms of the Right Residuals Root I= 1 Norm= 5.48D-06 Max= 6.55D-07 Root I= 2 Norm= 1.81D-06 Max= 3.07D-07 Root I= 3 Norm= 2.41D-06 Max= 6.27D-07 Root I= 4 Norm= 2.94D-06 Max= 4.64D-07 Root I= 5 Norm= 1.50D-07 Max= 2.94D-08 Root I= 6 Norm= 1.69D-07 Max= 2.95D-08 Root I= 7 Norm= 1.72D-07 Max= 2.41D-08 Root I= 8 Norm= 1.90D-07 Max= 2.61D-08 Root I= 9 Norm= 8.58D-07 Max= 1.27D-07 Root I= 10 Norm= 3.22D-06 Max= 8.22D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 126, NOld= 124, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 10.023001831672 Root 2 = 13.810673767383 Root 3 = 16.680226943748 Root 4 = 17.086056043999 Root 5 = 17.441836987571 Root 6 = 17.441836988703 Root 7 = 21.841658126250 Root 8 = 21.841658126250 Root 9 = 23.178566002459 Root 10 = 23.665573474311 Norms of the Right Residuals Root I= 1 Norm= 5.48D-06 Max= 6.55D-07 Root I= 2 Norm= 1.81D-06 Max= 3.07D-07 Root I= 3 Norm= 2.41D-06 Max= 6.27D-07 Root I= 4 Norm= 2.94D-06 Max= 4.64D-07 Root I= 5 Norm= 1.50D-07 Max= 2.94D-08 Root I= 6 Norm= 1.69D-07 Max= 2.95D-08 Root I= 7 Norm= 1.53D-07 Max= 1.99D-08 Root I= 8 Norm= 7.23D-08 Max= 9.16D-09 Root I= 9 Norm= 8.58D-07 Max= 1.27D-07 Root I= 10 Norm= 3.22D-06 Max= 8.22D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.368338555770 10.023001831672 123.699655676228 2 0.507532944234 13.810673767383 89.774177299605 3 0.612987087657 16.680226943748 74.330036371880 4 0.627901033318 17.086056043999 72.564544575250 5 0.640975742983 17.441836987571 71.084363206897 6 0.640975743025 17.441836988703 71.084363202284 7 0.802666201698 21.841658126250 56.765006953841 8 0.802666201698 21.841658126250 56.765006953841 9 0.851796664267 23.178566002459 53.490879258383 10 0.869693860321 23.665573474311 52.390104840089 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 10.0230 eV 123.70 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.693296 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.693296 ---------------------------------------------- Excited State 2: Singlet-A 13.8107 eV 89.77 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.677671 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.677671 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 4 1 -0.107118 1 1 1 1 3 1 3 1 -0.156361 1 1 1 1 4 1 2 1 -0.107118 ---------------------------------------------- Excited State 3: Singlet-A 16.6802 eV 74.33 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.112680 1 1 7 1 0.220523 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.112680 1 1 7 1 0.220523 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.828611 1 1 1 1 2 1 4 1 0.288048 1 1 1 1 4 1 2 1 0.288048 ---------------------------------------------- Excited State 4: Singlet-A 17.0861 eV 72.56 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.665149 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.665149 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.203280 1 1 1 1 3 1 2 1 -0.203280 ---------------------------------------------- Excited State 5: Singlet-A 17.4418 eV 71.08 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.566491 1 1 6 1 0.397450 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.566491 1 1 6 1 0.397450 ---------------------------------------------- Excited State 6: Singlet-A 17.4418 eV 71.08 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.368736 1 1 6 1 -0.585587 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.368736 1 1 6 1 -0.585587 ---------------------------------------------- Excited State 7: Singlet-A 21.8417 eV 56.77 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.474792 1 1 9 1 0.277767 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.474792 1 1 9 1 0.277767 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.391470 1 1 1 1 4 1 5 1 0.187367 1 1 1 1 5 1 2 1 -0.391470 1 1 1 1 5 1 4 1 0.187367 ---------------------------------------------- Excited State 8: Singlet-A 21.8417 eV 56.77 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.545506 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.545506 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.165854 1 1 1 1 2 1 6 1 -0.354893 1 1 1 1 4 1 6 1 0.169860 1 1 1 1 5 1 2 1 -0.165854 1 1 1 1 6 1 2 1 -0.354893 1 1 1 1 6 1 4 1 0.169860 ---------------------------------------------- Excited State 9: Singlet-A 23.1786 eV 53.49 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.201887 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.201887 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.560467 1 1 1 1 3 1 2 1 0.560467 1 1 1 1 3 1 4 1 -0.335506 1 1 1 1 4 1 3 1 -0.335506 ---------------------------------------------- Excited State 10: Singlet-A 23.6656 eV 52.39 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.630796 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.630796 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.363831 1 1 1 1 4 1 4 1 -0.147195 Total Energy, E(EOM-CCSD) = -0.243769238372 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:28:36 2020, MaxMem= 33554432 cpu: 8.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 15 2.362158 Leave Link 108 at Fri Dec 4 12:28:36 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.250000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.250000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 641.8625284 641.8625284 Leave Link 202 at Fri Dec 4 12:28:36 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.4233417669 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:28:36 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.93D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:28:36 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:28:36 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:28:37 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.11352239293231 Leave Link 401 at Fri Dec 4 12:28:37 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071905. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.05307277519866 DIIS: error= 3.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.05307277519866 IErMin= 1 ErrMin= 3.75D-03 ErrMax= 3.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.939 Goal= None Shift= 0.000 GapD= 1.939 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.31D-05 MaxDP=1.47D-03 OVMax= 6.91D-03 Cycle 2 Pass 1 IDiag 1: E= -1.05319922748561 Delta-E= -0.000126452287 Rises=F Damp=F DIIS: error= 5.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.05319922748561 IErMin= 2 ErrMin= 5.84D-04 ErrMax= 5.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.84D-03 Coeff-Com: -0.122D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.122D+00 0.112D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=5.26D-04 DE=-1.26D-04 OVMax= 1.58D-03 Cycle 3 Pass 1 IDiag 1: E= -1.05320357324755 Delta-E= -0.000004345762 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.05320357324755 IErMin= 3 ErrMin= 4.14D-05 ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 1.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-01-0.240D+00 0.122D+01 Coeff: 0.225D-01-0.240D+00 0.122D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=6.16D-06 MaxDP=1.64D-04 DE=-4.35D-06 OVMax= 2.48D-04 Cycle 4 Pass 1 IDiag 1: E= -1.05320365579061 Delta-E= -0.000000082543 Rises=F Damp=F DIIS: error= 3.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.05320365579061 IErMin= 4 ErrMin= 3.96D-06 ErrMax= 3.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 2.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.350D-01-0.230D+00 0.120D+01 Coeff: -0.299D-02 0.350D-01-0.230D+00 0.120D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=8.56D-07 MaxDP=2.50D-05 DE=-8.25D-08 OVMax= 2.17D-05 Cycle 5 Pass 1 IDiag 1: E= -1.05320365641687 Delta-E= -0.000000000626 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.05320365641687 IErMin= 5 ErrMin= 2.13D-07 ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-13 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.297D-02 0.212D-01-0.142D+00 0.112D+01 Coeff: 0.242D-03-0.297D-02 0.212D-01-0.142D+00 0.112D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=4.70D-08 MaxDP=1.37D-06 DE=-6.26D-10 OVMax= 7.78D-07 Cycle 6 Pass 1 IDiag 1: E= -1.05320365641785 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.13D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.05320365641785 IErMin= 6 ErrMin= 6.13D-09 ErrMax= 6.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-16 BMatP= 4.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-04 0.181D-03-0.134D-02 0.966D-02-0.998D-01 0.109D+01 Coeff: -0.147D-04 0.181D-03-0.134D-02 0.966D-02-0.998D-01 0.109D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=1.28D-09 MaxDP=1.81D-08 DE=-9.83D-13 OVMax= 2.44D-08 SCF Done: E(RHF) = -1.05320365642 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.3128 KE= 8.022325729184D-01 PE=-2.799785645582D+00 EE= 5.210076493733D-01 Leave Link 502 at Fri Dec 4 12:28:38 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.17200037D+02 Leave Link 801 at Fri Dec 4 12:28:38 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 9.510765600574059 Root 2 : 13.571440040756580 Root 3 : 16.824592387708400 Root 4 : 17.093855983210330 Root 5 : 17.093855983210680 Root 6 : 22.380886187510020 Root 7 : 23.181539737767180 Root 8 : 23.181539737767220 Root 9 : 31.632128658259170 Root 10 : 35.325674506666460 Root 11 : 37.911131151658590 Root 12 : 49.609904786631720 Root 13 : 49.609904786631740 Root 14 : 51.297588680500430 Root 15 : 54.371913540785840 Root 16 : 54.371913540785860 Root 17 : 57.555496204473930 Root 18 : 57.555496204474320 Root 19 : 59.266617784948130 Root 20 : 59.266617784948130 Root 21 : 64.762964312925820 Root 22 : 64.762964312926030 Root 23 : 67.906609101990840 Root 24 : 78.676079166798400 Root 25 : 81.717513892126800 Root 26 : 81.717513892126860 Root 27 : 86.105388774448370 Root 28 : 87.114143551539530 Root 29 : 112.463279190998400 Root 30 : 120.538191348489000 Root 31 : 121.385561792992100 Root 32 : 121.385561792993700 Root 33 : 125.254923336484700 Root 34 : 125.254923336489200 Root 35 : 140.948059389606000 Root 36 : 153.264740213295700 Root 37 : 153.264740213295800 Root 38 : 156.862862121721600 Root 39 : 156.862862121722100 Root 40 : 161.978307856102500 Iteration 2 Dimension 64 NMult 40 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 24 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.164630997423374 Root 5 not converged, maximum delta is 0.164630997423374 Root 6 has converged. New state 7 was old state 8 Root 7 not converged, maximum delta is 0.256095902852325 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.256095902852324 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 9.510721939276575 Change is -0.000043661297485 Root 2 : 13.571391248678560 Change is -0.000048792078019 Root 3 : 16.824488025089590 Change is -0.000104362618812 Root 4 : 17.093834747509310 Change is -0.000021235701016 Root 5 : 17.093834747509630 Change is -0.000021235701056 Root 6 : 22.380859128020430 Change is -0.000027059489588 Root 7 : 23.181526909783930 Change is -0.000012827983297 Root 8 : 23.181526909784030 Change is -0.000012827983149 Root 9 : 31.632096430148180 Change is -0.000032228110989 Root 10 : 35.325505085050570 Change is -0.000169421615891 Root 11 : 37.910966982591960 Change is -0.000164169066638 Root 12 : 49.609668987599070 Change is -0.000235799032675 Root 13 : 49.609668987599240 Change is -0.000235799032488 Root 14 : 51.297352869722400 Change is -0.000235810778023 Root 15 : 54.371664526431200 Change is -0.000249014354670 Root 16 : 54.371664526431250 Change is -0.000249014354591 Root 17 : 57.555376286136500 Change is -0.000119918337819 Root 18 : 57.555376286136830 Change is -0.000119918337106 Root 19 : 59.266450300950180 Change is -0.000167483997947 Root 20 : 59.266450300950230 Change is -0.000167483997911 Root 21 : 64.762627467095040 Change is -0.000336845830775 Root 22 : 64.762627467095070 Change is -0.000336845830956 Root 23 : 67.906497537246990 Change is -0.000111564743846 Root 24 : 78.675281385933200 Change is -0.000797780865202 Root 25 : 81.717188997407820 Change is -0.000324894718994 Root 26 : 81.717188997408030 Change is -0.000324894718825 Root 27 : 86.103989372833790 Change is -0.001399401614577 Root 28 : 87.113213038012700 Change is -0.000930513526831 Root 29 : 112.462572465412200 Change is -0.000706725586277 Root 30 : 120.537124590342300 Change is -0.001066758146604 Root 31 : 121.384675645891800 Change is -0.000886147100329 Root 32 : 121.384675645893100 Change is -0.000886147100619 Root 33 : 125.253999355063700 Change is -0.000923981421016 Root 34 : 125.253999355068100 Change is -0.000923981421064 Root 35 : 140.947209289971700 Change is -0.000850099634369 Root 36 : 153.264705509813400 Change is -0.000034703482380 Root 37 : 153.264705509813400 Change is -0.000034703482332 Root 38 : 156.862652255117100 Change is -0.000209866604519 Root 39 : 156.862652255117300 Change is -0.000209866604882 Root 40 : 161.978307856102600 Change is 0.000000000000097 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.8667 3.4845 0.8119 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.5290 0.2798 0.1153 4 1.2527 -0.5715 0.0000 1.8957 0.7939 5 0.5715 1.2527 0.0000 1.8957 0.7939 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0845 0.0071 0.0055 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4642 0.2155 0.4110 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1756 0.0308 0.0333 4 -0.6072 0.2770 0.0000 0.4454 0.4727 5 -0.2770 -0.6072 0.0000 0.4454 0.4727 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.1342 0.0180 0.0103 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 -0.3272 -0.7171 0.0000 5 0.7171 -0.3272 0.0000 6 0.0000 0.0000 0.0000 7 0.1701 0.3678 0.0000 8 -0.3678 0.1701 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.0965 0.0000 0.0000 0.0000 2 -0.8170 -0.8170 -0.6875 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.4148 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 -0.7171 0.3272 5 0.0000 0.0000 0.0000 0.0000 -0.3272 -0.7171 6 -0.3750 -0.3750 1.8556 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 1.1801 -0.5458 8 0.0000 0.0000 0.0000 0.0000 0.5458 1.1801 9 0.0000 0.0000 0.3171 0.0000 0.0000 0.0000 10 0.4805 0.4805 -0.0035 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 289.8022 -289.8022 0.0000 0.0000 5 -289.8022 289.8022 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8665 0.8665 0.5777 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0929 0.0929 0.0619 4 -0.7606 -0.1583 0.0000 0.9189 0.6126 5 -0.1583 -0.7606 0.0000 0.9189 0.6126 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0113 0.0113 0.0076 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 9.5107 eV 130.36 nm f=0.8119 =0.000 1 -> 2 0.70662 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 13.5714 eV 91.36 nm f=0.0000 =0.000 1 -> 3 0.70691 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 16.8245 eV 73.69 nm f=0.1153 =0.000 1 -> 4 0.70644 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 17.0938 eV 72.53 nm f=0.7939 =0.000 1 -> 5 0.70479 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 17.0938 eV 72.53 nm f=0.7939 =0.000 1 -> 6 0.70479 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 22.3809 eV 55.40 nm f=0.0000 =0.000 1 -> 7 0.70563 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 23.1815 eV 53.48 nm f=0.0000 =0.000 1 -> 8 -0.60931 1 -> 9 0.35820 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 23.1815 eV 53.48 nm f=0.0000 =0.000 1 -> 8 0.35820 1 -> 9 0.60931 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 31.6321 eV 39.20 nm f=0.0055 =0.000 1 -> 10 0.70570 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.3255 eV 35.10 nm f=0.0000 =0.000 1 -> 11 0.70555 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.244984824777 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:28:39 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.17200037D+02 Leave Link 801 at Fri Dec 4 12:28:39 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275809 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1967439316D-01 E2= -0.3729078879D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1009789282D+01 E2 = -0.3729078879D-01 EUMP2 = -0.10904944452083D+01 Leave Link 804 at Fri Dec 4 12:28:39 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.73367364D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 5.0919011D-02 conv= 1.00D-06. RLE energy= -0.0464965376 E3= -0.81273225D-02 EUMP3= -0.10986217677D+01 E4(DQ)= -0.32522927D-02 UMP4(DQ)= -0.11018740604D+01 E4(SDQ)= -0.36452191D-02 UMP4(SDQ)= -0.11022669868D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.44673915E-01 E(Corr)= -1.0978775715 NORM(A)= 0.10189076D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.0519617D-02 conv= 1.00D-06. RLE energy= -0.0516499020 DE(Corr)= -0.49335336E-01 E(CORR)= -1.1025389928 Delta=-4.66D-03 NORM(A)= 0.10255718D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.8947484D-03 conv= 1.00D-06. RLE energy= -0.0518225435 DE(Corr)= -0.51572205E-01 E(CORR)= -1.1047758613 Delta=-2.24D-03 NORM(A)= 0.10264336D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.5984593D-04 conv= 1.00D-06. RLE energy= -0.0519064409 DE(Corr)= -0.51861231E-01 E(CORR)= -1.1050648872 Delta=-2.89D-04 NORM(A)= 0.10266033D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.6677274D-05 conv= 1.00D-06. RLE energy= -0.0518979291 DE(Corr)= -0.51901018E-01 E(CORR)= -1.1051046746 Delta=-3.98D-05 NORM(A)= 0.10265957D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0702380D-05 conv= 1.00D-06. RLE energy= -0.0518980522 DE(Corr)= -0.51898053E-01 E(CORR)= -1.1051017089 Delta= 2.97D-06 NORM(A)= 0.10265962D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7849480D-06 conv= 1.00D-06. RLE energy= -0.0518981218 DE(Corr)= -0.51898068E-01 E(CORR)= -1.1051017248 Delta=-1.58D-08 NORM(A)= 0.10265963D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.5571390D-07 conv= 1.00D-06. RLE energy= -0.0518981079 DE(Corr)= -0.51898108E-01 E(CORR)= -1.1051017646 Delta=-3.98D-08 NORM(A)= 0.10265963D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.6319493D-08 conv= 1.00D-06. RLE energy= -0.0518980988 DE(Corr)= -0.51898103E-01 E(CORR)= -1.1051017590 Delta= 5.57D-09 NORM(A)= 0.10265963D+01 CI/CC converged in 9 iterations to DelEn= 5.57D-09 Conv= 1.00D-08 ErrA1= 8.63D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.140857D+00 Largest amplitude= 1.41D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.917527671295 Root 2 = 14.896762772894 Root 3 = 18.264435554307 Root 4 = 18.438746139372 Root 5 = 18.438746139372 Root 6 = 23.770560121167 Root 7 = 24.550489263744 Root 8 = 24.550489263744 Root 9 = 33.015994098188 Root 10 = 36.709357094890 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.06D-01 Max= 1.11D-01 Root I= 2 Norm= 3.34D-01 Max= 1.27D-01 Root I= 3 Norm= 4.74D-01 Max= 8.44D-02 Root I= 4 Norm= 3.57D-01 Max= 9.01D-02 Root I= 5 Norm= 3.57D-01 Max= 9.01D-02 Root I= 6 Norm= 3.84D-01 Max= 1.15D-01 Root I= 7 Norm= 3.49D-01 Max= 1.01D-01 Root I= 8 Norm= 3.49D-01 Max= 1.00D-01 Root I= 9 Norm= 3.62D-01 Max= 9.18D-02 Root I= 10 Norm= 4.62D-01 Max= 8.83D-02 Root I= 11 Norm= 9.68D-01 Max= 7.07D-01 Root I= 12 Norm= 9.68D-01 Max= 7.23D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 9.818076596799 Root 2 = 13.838969353398 Root 3 = 16.900802191654 Root 4 = 17.391502229021 Root 5 = 17.391502229021 Root 6 = 19.025450275978 Root 7 = 21.988334981669 Root 8 = 21.988334981669 Root 9 = 26.326635499882 Root 10 = 27.392154490606 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.19D-01 Max= 2.29D-02 Root I= 2 Norm= 1.80D-01 Max= 2.84D-02 Root I= 3 Norm= 1.85D-01 Max= 2.65D-02 Root I= 4 Norm= 1.24D-01 Max= 1.97D-02 Root I= 5 Norm= 1.24D-01 Max= 1.95D-02 Root I= 6 Norm= 4.90D-01 Max= 1.25D-01 Root I= 7 Norm= 2.02D-01 Max= 8.83D-02 Root I= 8 Norm= 2.02D-01 Max= 1.16D-01 Root I= 9 Norm= 4.64D-01 Max= 1.09D-01 Root I= 10 Norm= 6.87D-01 Max= 1.74D-01 Root I= 11 Norm= 9.38D-01 Max= 6.27D-01 Root I= 12 Norm= 9.38D-01 Max= 6.91D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 9.768732386094 Root 2 = 13.660840790180 Root 3 = 16.059464743850 Root 4 = 16.690340860208 Root 5 = 17.296048599982 Root 6 = 17.296048600124 Root 7 = 21.369756976852 Root 8 = 21.369756976852 Root 9 = 22.842314766482 Root 10 = 23.543085885834 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 2.10D-02 Max= 2.88D-03 Root I= 2 Norm= 5.55D-02 Max= 9.19D-03 Root I= 3 Norm= 1.37D-01 Max= 2.59D-02 Root I= 4 Norm= 6.61D-02 Max= 1.01D-02 Root I= 5 Norm= 3.53D-02 Max= 4.49D-03 Root I= 6 Norm= 3.53D-02 Max= 4.45D-03 Root I= 7 Norm= 5.94D-02 Max= 1.92D-02 Root I= 8 Norm= 5.94D-02 Max= 2.09D-02 Root I= 9 Norm= 1.81D-01 Max= 2.34D-02 Root I= 10 Norm= 1.70D-01 Max= 5.44D-02 Root I= 11 Norm= 8.18D-01 Max= 4.37D-01 Root I= 12 Norm= 8.18D-01 Max= 4.86D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 9.768041200077 Root 2 = 13.648746838649 Root 3 = 15.897057782035 Root 4 = 16.679014457302 Root 5 = 17.292497599540 Root 6 = 17.292497599540 Root 7 = 21.345156575028 Root 8 = 21.345156575028 Root 9 = 22.596871237666 Root 10 = 23.255241313495 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.23D-03 Max= 4.91D-04 Root I= 2 Norm= 8.42D-03 Max= 1.35D-03 Root I= 3 Norm= 2.89D-02 Max= 5.34D-03 Root I= 4 Norm= 1.24D-02 Max= 2.28D-03 Root I= 5 Norm= 6.32D-03 Max= 1.14D-03 Root I= 6 Norm= 6.29D-03 Max= 1.10D-03 Root I= 7 Norm= 1.27D-02 Max= 3.74D-03 Root I= 8 Norm= 1.27D-02 Max= 3.54D-03 Root I= 9 Norm= 3.96D-02 Max= 6.03D-03 Root I= 10 Norm= 7.18D-02 Max= 1.51D-02 Root I= 11 Norm= 8.30D-01 Max= 4.94D-01 Root I= 12 Norm= 8.30D-01 Max= 4.08D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 9.768000092474 Root 2 = 13.648152123606 Root 3 = 15.889548550633 Root 4 = 16.677950152681 Root 5 = 17.292178591749 Root 6 = 17.292178591769 Root 7 = 21.342271856873 Root 8 = 21.342271856873 Root 9 = 22.579120174282 Root 10 = 23.220960683232 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.09D-04 Max= 6.85D-05 Root I= 2 Norm= 1.30D-03 Max= 2.10D-04 Root I= 3 Norm= 4.27D-03 Max= 6.56D-04 Root I= 4 Norm= 1.84D-03 Max= 4.53D-04 Root I= 5 Norm= 1.35D-03 Max= 1.52D-04 Root I= 6 Norm= 1.35D-03 Max= 1.41D-04 Root I= 7 Norm= 2.76D-03 Max= 5.59D-04 Root I= 8 Norm= 2.76D-03 Max= 6.09D-04 Root I= 9 Norm= 6.74D-03 Max= 1.50D-03 Root I= 10 Norm= 1.42D-02 Max= 3.44D-03 Root I= 11 Norm= 8.14D-01 Max= 4.67D-01 Root I= 12 Norm= 8.14D-01 Max= 4.99D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 9.767996740334 Root 2 = 13.648174928125 Root 3 = 15.889718240116 Root 4 = 16.678046386142 Root 5 = 17.292189373383 Root 6 = 17.292189373383 Root 7 = 21.341804007483 Root 8 = 21.341804007483 Root 9 = 22.578346133197 Root 10 = 23.219375833493 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.09D-05 Max= 6.70D-06 Root I= 2 Norm= 2.83D-04 Max= 4.50D-05 Root I= 3 Norm= 7.31D-04 Max= 1.26D-04 Root I= 4 Norm= 2.82D-04 Max= 4.28D-05 Root I= 5 Norm= 2.20D-04 Max= 3.83D-05 Root I= 6 Norm= 2.21D-04 Max= 3.41D-05 Root I= 7 Norm= 5.36D-04 Max= 8.95D-05 Root I= 8 Norm= 5.36D-04 Max= 8.12D-05 Root I= 9 Norm= 1.27D-03 Max= 2.06D-04 Root I= 10 Norm= 2.29D-03 Max= 3.50D-04 Root I= 11 Norm= 8.38D-01 Max= 4.15D-01 Root I= 12 Norm= 8.38D-01 Max= 4.63D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 9.767995020195 Root 2 = 13.648172388182 Root 3 = 15.889783459372 Root 4 = 16.678042301162 Root 5 = 17.292197193124 Root 6 = 17.292197193347 Root 7 = 21.341826547883 Root 8 = 21.341826547883 Root 9 = 22.578020297264 Root 10 = 23.219402727220 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.87D-06 Max= 1.04D-06 Root I= 2 Norm= 5.00D-05 Max= 6.10D-06 Root I= 3 Norm= 1.42D-04 Max= 2.09D-05 Root I= 4 Norm= 3.24D-05 Max= 5.24D-06 Root I= 5 Norm= 5.64D-05 Max= 9.31D-06 Root I= 6 Norm= 5.64D-05 Max= 9.31D-06 Root I= 7 Norm= 4.92D-05 Max= 1.25D-05 Root I= 8 Norm= 4.92D-05 Max= 1.21D-05 Root I= 9 Norm= 2.08D-04 Max= 3.57D-05 Root I= 10 Norm= 5.25D-04 Max= 9.52D-05 Root I= 11 Norm= 8.10D-01 Max= 4.78D-01 Root I= 12 Norm= 8.10D-01 Max= 4.96D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 93, NOld= 82, NNew= 11 Right eigenvalues (eV) at iteration 8 Root 1 = 9.767995033794 Root 2 = 13.648174811345 Root 3 = 15.889796854904 Root 4 = 16.678041148866 Root 5 = 17.292199148211 Root 6 = 17.292199148267 Root 7 = 21.341824515201 Root 8 = 21.341824515201 Root 9 = 22.577987078808 Root 10 = 23.219399205303 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.86D-06 Max= 6.96D-07 Root I= 2 Norm= 5.97D-06 Max= 9.85D-07 Root I= 3 Norm= 1.83D-05 Max= 3.55D-06 Root I= 4 Norm= 4.15D-06 Max= 6.89D-07 Root I= 5 Norm= 8.72D-06 Max= 1.09D-06 Root I= 6 Norm= 8.72D-06 Max= 1.07D-06 Root I= 7 Norm= 6.77D-06 Max= 1.35D-06 Root I= 8 Norm= 6.77D-06 Max= 1.03D-06 Root I= 9 Norm= 2.88D-05 Max= 5.33D-06 Root I= 10 Norm= 1.03D-04 Max= 2.35D-05 Root I= 11 Norm= 8.77D-01 Max= 5.48D-01 Root I= 12 Norm= 8.77D-01 Max= 4.26D-01 New vectors created: 9 Right Eigenvector. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 102, NOld= 93, NNew= 9 Right eigenvalues (eV) at iteration 9 Root 1 = 9.767995027200 Root 2 = 13.648175046817 Root 3 = 15.889797415727 Root 4 = 16.678040972314 Root 5 = 17.292199475890 Root 6 = 17.292199475890 Root 7 = 21.341824588408 Root 8 = 21.341824588408 Root 9 = 22.577982703504 Root 10 = 23.219398212632 Norms of the Right Residuals Root I= 1 Norm= 5.84D-06 Max= 6.88D-07 Root I= 2 Norm= 2.28D-06 Max= 3.46D-07 Root I= 3 Norm= 2.03D-06 Max= 5.95D-07 Root I= 4 Norm= 2.08D-06 Max= 3.23D-07 Root I= 5 Norm= 1.37D-06 Max= 1.64D-07 Root I= 6 Norm= 1.37D-06 Max= 1.53D-07 Root I= 7 Norm= 8.54D-07 Max= 1.69D-07 Root I= 8 Norm= 8.64D-07 Max= 1.58D-07 Root I= 9 Norm= 4.97D-06 Max= 7.92D-07 Root I= 10 Norm= 2.00D-05 Max= 5.67D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 102, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 9.767995010598 Root 2 = 13.648175032447 Root 3 = 15.889797418159 Root 4 = 16.678040939989 Root 5 = 17.292199494079 Root 6 = 17.292199494480 Root 7 = 21.341824668958 Root 8 = 21.341824668958 Root 9 = 22.577982124276 Root 10 = 23.219397549853 Norms of the Right Residuals Root I= 1 Norm= 5.83D-06 Max= 6.62D-07 Root I= 2 Norm= 2.18D-06 Max= 3.07D-07 Root I= 3 Norm= 2.02D-06 Max= 5.86D-07 Root I= 4 Norm= 2.05D-06 Max= 3.22D-07 Root I= 5 Norm= 2.32D-07 Max= 3.14D-08 Root I= 6 Norm= 1.65D-07 Max= 2.66D-08 Root I= 7 Norm= 2.48D-07 Max= 3.14D-08 Root I= 8 Norm= 2.58D-07 Max= 3.57D-08 Root I= 9 Norm= 4.68D-07 Max= 6.48D-08 Root I= 10 Norm= 4.21D-06 Max= 1.39D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 108, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.767995010598 Root 2 = 13.648175032447 Root 3 = 15.889797418160 Root 4 = 16.678040939989 Root 5 = 17.292199501500 Root 6 = 17.292199503001 Root 7 = 21.341824671761 Root 8 = 21.341824672582 Root 9 = 22.577982124275 Root 10 = 23.219397549853 Norms of the Right Residuals Root I= 1 Norm= 5.83D-06 Max= 6.62D-07 Root I= 2 Norm= 2.18D-06 Max= 3.07D-07 Root I= 3 Norm= 2.02D-06 Max= 5.86D-07 Root I= 4 Norm= 2.05D-06 Max= 3.22D-07 Root I= 5 Norm= 1.55D-07 Max= 2.28D-08 Root I= 6 Norm= 1.33D-07 Max= 2.78D-08 Root I= 7 Norm= 1.73D-07 Max= 2.40D-08 Root I= 8 Norm= 1.42D-07 Max= 2.41D-08 Root I= 9 Norm= 4.68D-07 Max= 6.48D-08 Root I= 10 Norm= 4.21D-06 Max= 1.39D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 112, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 9.767995010598 Root 2 = 13.648175032447 Root 3 = 15.889797418160 Root 4 = 16.678040939989 Root 5 = 17.292199503661 Root 6 = 17.292199503864 Root 7 = 21.341824672518 Root 8 = 21.341824672518 Root 9 = 22.577982124276 Root 10 = 23.219397549853 Norms of the Right Residuals Root I= 1 Norm= 5.83D-06 Max= 6.62D-07 Root I= 2 Norm= 2.18D-06 Max= 3.07D-07 Root I= 3 Norm= 2.02D-06 Max= 5.86D-07 Root I= 4 Norm= 2.05D-06 Max= 3.22D-07 Root I= 5 Norm= 2.33D-07 Max= 4.08D-08 Root I= 6 Norm= 2.24D-07 Max= 4.21D-08 Root I= 7 Norm= 2.71D-07 Max= 4.02D-08 Root I= 8 Norm= 1.94D-07 Max= 2.89D-08 Root I= 9 Norm= 4.68D-07 Max= 6.48D-08 Root I= 10 Norm= 4.21D-06 Max= 1.39D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 115, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 9.767995010598 Root 2 = 13.648175032447 Root 3 = 15.889797418160 Root 4 = 16.678040939989 Root 5 = 17.292199503610 Root 6 = 17.292199505089 Root 7 = 21.341824672573 Root 8 = 21.341824673827 Root 9 = 22.577982124276 Root 10 = 23.219397549853 Norms of the Right Residuals Root I= 1 Norm= 5.83D-06 Max= 6.62D-07 Root I= 2 Norm= 2.18D-06 Max= 3.07D-07 Root I= 3 Norm= 2.02D-06 Max= 5.86D-07 Root I= 4 Norm= 2.05D-06 Max= 3.22D-07 Root I= 5 Norm= 1.24D-07 Max= 2.07D-08 Root I= 6 Norm= 9.82D-08 Max= 1.59D-08 Root I= 7 Norm= 1.53D-07 Max= 2.33D-08 Root I= 8 Norm= 8.71D-08 Max= 1.35D-08 Root I= 9 Norm= 4.68D-07 Max= 6.48D-08 Root I= 10 Norm= 4.21D-06 Max= 1.39D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 118, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 9.767995010598 Root 2 = 13.648175032447 Root 3 = 15.889797418160 Root 4 = 16.678040939989 Root 5 = 17.292199504542 Root 6 = 17.292199505083 Root 7 = 21.341824672573 Root 8 = 21.341824673827 Root 9 = 22.577982124276 Root 10 = 23.219397549853 Norms of the Right Residuals Root I= 1 Norm= 5.83D-06 Max= 6.62D-07 Root I= 2 Norm= 2.18D-06 Max= 3.07D-07 Root I= 3 Norm= 2.02D-06 Max= 5.86D-07 Root I= 4 Norm= 2.05D-06 Max= 3.22D-07 Root I= 5 Norm= 1.22D-07 Max= 1.85D-08 Root I= 6 Norm= 9.96D-08 Max= 1.49D-08 Root I= 7 Norm= 1.53D-07 Max= 2.33D-08 Root I= 8 Norm= 8.71D-08 Max= 1.35D-08 Root I= 9 Norm= 4.68D-07 Max= 6.48D-08 Root I= 10 Norm= 4.21D-06 Max= 1.39D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 119, NNew= 1 Right eigenvalues (eV) at iteration 15 Root 1 = 9.767995010598 Root 2 = 13.648175032447 Root 3 = 15.889797418159 Root 4 = 16.678040939989 Root 5 = 17.292199505071 Root 6 = 17.292199505071 Root 7 = 21.341824672573 Root 8 = 21.341824673827 Root 9 = 22.577982124276 Root 10 = 23.219397549853 Norms of the Right Residuals Root I= 1 Norm= 5.83D-06 Max= 6.62D-07 Root I= 2 Norm= 2.18D-06 Max= 3.07D-07 Root I= 3 Norm= 2.02D-06 Max= 5.86D-07 Root I= 4 Norm= 2.05D-06 Max= 3.22D-07 Root I= 5 Norm= 1.21D-07 Max= 2.83D-08 Root I= 6 Norm= 1.17D-07 Max= 1.72D-08 Root I= 7 Norm= 1.53D-07 Max= 2.33D-08 Root I= 8 Norm= 8.71D-08 Max= 1.35D-08 Root I= 9 Norm= 4.68D-07 Max= 6.48D-08 Root I= 10 Norm= 4.21D-06 Max= 1.39D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.358967227124 9.767995010598 126.929003759194 2 0.501561225347 13.648175032447 90.843052091024 3 0.583939335817 15.889797418159 78.027544517532 4 0.612906753493 16.678040939989 74.339778867387 5 0.635476666447 17.292199505071 71.699489417550 6 0.635476666447 17.292199505071 71.699489417550 7 0.784297659465 21.341824672573 58.094464481914 8 0.784297659511 21.341824673827 58.094464478498 9 0.829725611900 22.577982124276 54.913759280858 10 0.853297196089 23.219397549853 53.396815001682 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.7680 eV 126.93 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.693252 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.693252 ---------------------------------------------- Excited State 2: Singlet-A 13.6482 eV 90.84 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.664724 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.664724 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.158526 1 1 1 1 2 1 4 1 -0.136061 1 1 1 1 3 1 3 1 -0.152057 1 1 1 1 4 1 2 1 -0.136061 1 1 1 1 4 1 4 1 0.102770 ---------------------------------------------- Excited State 3: Singlet-A 15.8898 eV 78.03 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.164063 1 1 7 1 0.207017 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.164063 1 1 7 1 0.207017 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.837901 1 1 1 1 2 1 4 1 0.261583 1 1 1 1 4 1 2 1 0.261583 ---------------------------------------------- Excited State 4: Singlet-A 16.6780 eV 74.34 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.658382 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.658382 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.222133 1 1 1 1 3 1 2 1 -0.222133 ---------------------------------------------- Excited State 5: Singlet-A 17.2922 eV 71.70 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.183785 1 1 6 1 -0.666371 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.183785 1 1 6 1 -0.666371 ---------------------------------------------- Excited State 6: Singlet-A 17.2922 eV 71.70 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.566027 1 1 6 1 -0.396787 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.566027 1 1 6 1 -0.396787 ---------------------------------------------- Excited State 7: Singlet-A 21.3418 eV 58.09 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.515187 1 1 9 1 0.145568 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.515187 1 1 9 1 0.145568 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.259236 1 1 1 1 2 1 6 1 -0.321167 1 1 1 1 4 1 5 1 -0.117100 1 1 1 1 4 1 6 1 0.145075 1 1 1 1 5 1 2 1 0.259236 1 1 1 1 5 1 4 1 -0.117100 1 1 1 1 6 1 2 1 -0.321167 1 1 1 1 6 1 4 1 0.145075 ---------------------------------------------- Excited State 8: Singlet-A 21.3418 eV 58.09 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.529674 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.529674 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.284988 1 1 1 1 2 1 6 1 -0.298552 1 1 1 1 4 1 5 1 0.128733 1 1 1 1 4 1 6 1 0.134860 1 1 1 1 5 1 2 1 -0.284988 1 1 1 1 5 1 4 1 0.128733 1 1 1 1 6 1 2 1 -0.298552 1 1 1 1 6 1 4 1 0.134860 ---------------------------------------------- Excited State 9: Singlet-A 22.5780 eV 54.91 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.222390 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.222390 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.563014 1 1 1 1 3 1 2 1 -0.563014 1 1 1 1 3 1 4 1 0.320735 1 1 1 1 4 1 3 1 0.320735 ---------------------------------------------- Excited State 10: Singlet-A 23.2194 eV 53.40 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.629888 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.629888 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.355770 1 1 1 1 4 1 4 1 0.160934 Total Energy, E(EOM-CCSD) = -0.251804562923 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:29:23 2020, MaxMem= 33554432 cpu: 7.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 16 2.456644 Leave Link 108 at Fri Dec 4 12:29:24 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.300000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.300000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 593.4379885 593.4379885 Leave Link 202 at Fri Dec 4 12:29:24 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.4070593912 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:29:24 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 5.70D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:29:24 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:29:24 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:29:24 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.10500819398348 Leave Link 401 at Fri Dec 4 12:29:24 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071905. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.04308060088492 DIIS: error= 3.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.04308060088492 IErMin= 1 ErrMin= 3.57D-03 ErrMax= 3.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-05 BMatP= 9.28D-05 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.886 Goal= None Shift= 0.000 GapD= 1.886 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.16D-05 MaxDP=1.50D-03 OVMax= 6.57D-03 Cycle 2 Pass 1 IDiag 1: E= -1.04319261305248 Delta-E= -0.000112012168 Rises=F Damp=F DIIS: error= 5.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.04319261305248 IErMin= 2 ErrMin= 5.57D-04 ErrMax= 5.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 9.28D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.57D-03 Coeff-Com: -0.125D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.124D+00 0.112D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=5.43D-04 DE=-1.12D-04 OVMax= 1.53D-03 Cycle 3 Pass 1 IDiag 1: E= -1.04319659213269 Delta-E= -0.000003979080 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.04319659213269 IErMin= 3 ErrMin= 3.88D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-01-0.243D+00 0.122D+01 Coeff: 0.231D-01-0.243D+00 0.122D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=1.65D-04 DE=-3.98D-06 OVMax= 2.41D-04 Cycle 4 Pass 1 IDiag 1: E= -1.04319666863221 Delta-E= -0.000000076500 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.04319666863221 IErMin= 4 ErrMin= 3.93D-06 ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-02 0.352D-01-0.229D+00 0.120D+01 Coeff: -0.305D-02 0.352D-01-0.229D+00 0.120D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=2.42D-05 DE=-7.65D-08 OVMax= 2.05D-05 Cycle 5 Pass 1 IDiag 1: E= -1.04319666918920 Delta-E= -0.000000000557 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.04319666918920 IErMin= 5 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-13 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03-0.300D-02 0.211D-01-0.141D+00 0.112D+01 Coeff: 0.247D-03-0.300D-02 0.211D-01-0.141D+00 0.112D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=1.27D-06 DE=-5.57D-10 OVMax= 7.17D-07 Cycle 6 Pass 1 IDiag 1: E= -1.04319666919004 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.48D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.04319666919004 IErMin= 6 ErrMin= 6.48D-09 ErrMax= 6.48D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-16 BMatP= 3.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-04 0.193D-03-0.140D-02 0.101D-01-0.103D+00 0.109D+01 Coeff: -0.158D-04 0.193D-03-0.140D-02 0.101D-01-0.103D+00 0.109D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=1.22D-09 MaxDP=1.71D-08 DE=-8.39D-13 OVMax= 2.47D-08 SCF Done: E(RHF) = -1.04319666919 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.3290 KE= 7.849549475718D-01 PE=-2.746360999956D+00 EE= 5.111499919710D-01 Leave Link 502 at Fri Dec 4 12:29:25 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.16342131D+02 Leave Link 801 at Fri Dec 4 12:29:25 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 9.226769843630306 Root 2 : 13.440868481938650 Root 3 : 16.468597452317020 Root 4 : 16.921294708099310 Root 5 : 16.921294708099530 Root 6 : 21.937207922656240 Root 7 : 22.832533090966240 Root 8 : 22.832533090966470 Root 9 : 31.195820083089890 Root 10 : 35.326813981061600 Root 11 : 37.617448511692350 Root 12 : 49.587807501319530 Root 13 : 49.587807501319910 Root 14 : 50.470598775923190 Root 15 : 54.449975257888530 Root 16 : 54.449975257888570 Root 17 : 57.024307223825650 Root 18 : 57.024307223825810 Root 19 : 58.320552636976590 Root 20 : 58.320552636976760 Root 21 : 64.080396524782590 Root 22 : 64.080396524782660 Root 23 : 67.216215376566310 Root 24 : 77.170832283577580 Root 25 : 80.353666099492240 Root 26 : 80.353666099492320 Root 27 : 85.663500626161070 Root 28 : 86.742813036236360 Root 29 : 109.866279735579100 Root 30 : 120.988564991490200 Root 31 : 121.407245265349200 Root 32 : 121.407245265351700 Root 33 : 124.891606577799500 Root 34 : 124.891606577799800 Root 35 : 138.390596957108000 Root 36 : 154.076024795011800 Root 37 : 154.076024795011800 Root 38 : 155.003088133728700 Root 39 : 155.003088133728700 Root 40 : 162.472816637343000 Iteration 2 Dimension 64 NMult 40 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 24 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. New state 4 was old state 5 Root 4 not converged, maximum delta is 0.110956191592242 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.110956191592242 Root 6 has converged. Root 7 not converged, maximum delta is 0.026955611922547 Root 8 not converged, maximum delta is 0.026955611922547 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 9.226725666717858 Change is -0.000044176912450 Root 2 : 13.440822540438360 Change is -0.000045941500285 Root 3 : 16.468496523916810 Change is -0.000100928400208 Root 4 : 16.921275599924210 Change is -0.000019108175325 Root 5 : 16.921275599924230 Change is -0.000019108175083 Root 6 : 21.937177659177870 Change is -0.000030263478373 Root 7 : 22.832520190224220 Change is -0.000012900742021 Root 8 : 22.832520190224620 Change is -0.000012900741849 Root 9 : 31.195787266152710 Change is -0.000032816937174 Root 10 : 35.326651937137890 Change is -0.000162043923708 Root 11 : 37.617293993968560 Change is -0.000154517723795 Root 12 : 49.587576455510920 Change is -0.000231045808611 Root 13 : 49.587576455511280 Change is -0.000231045808630 Root 14 : 50.470368558590300 Change is -0.000230217332886 Root 15 : 54.449745347079410 Change is -0.000229910809129 Root 16 : 54.449745347079440 Change is -0.000229910809129 Root 17 : 57.024193090535630 Change is -0.000114133290181 Root 18 : 57.024193090535700 Change is -0.000114133289951 Root 19 : 58.320394339028550 Change is -0.000158297948037 Root 20 : 58.320394339028620 Change is -0.000158297948146 Root 21 : 64.080072679174630 Change is -0.000323845607953 Root 22 : 64.080072679174800 Change is -0.000323845607857 Root 23 : 67.216108002320960 Change is -0.000107374245344 Root 24 : 77.170034378780500 Change is -0.000797904797078 Root 25 : 80.353343637834610 Change is -0.000322461657629 Root 26 : 80.353343637834730 Change is -0.000322461657580 Root 27 : 85.662223414426190 Change is -0.001277211734872 Root 28 : 86.741942423497860 Change is -0.000870612738496 Root 29 : 109.865648377307400 Change is -0.000631358271696 Root 30 : 120.987662478949300 Change is -0.000902512540915 Root 31 : 121.406409688626400 Change is -0.000835576722803 Root 32 : 121.406409688629200 Change is -0.000835576722537 Root 33 : 124.890747612500800 Change is -0.000858965298642 Root 34 : 124.890747612500900 Change is -0.000858965298932 Root 35 : 138.389779713868700 Change is -0.000817243239296 Root 36 : 154.076000568848000 Change is -0.000024226163863 Root 37 : 154.076000568848100 Change is -0.000024226163766 Root 38 : 155.002928959660000 Change is -0.000159174068702 Root 39 : 155.002928959660300 Change is -0.000159174068461 Root 40 : 162.472816637343000 Change is 0.000000000000024 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.9285 3.7191 0.8407 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.5034 0.2534 0.1023 4 1.1531 0.7751 0.0000 1.9305 0.8003 5 -0.7751 1.1531 0.0000 1.9305 0.8003 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.1005 0.0101 0.0077 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4553 0.2073 0.4075 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1512 0.0229 0.0252 4 -0.5497 -0.3695 0.0000 0.4387 0.4703 5 0.3695 -0.5497 0.0000 0.4387 0.4703 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.1505 0.0226 0.0132 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.4539 -0.6752 0.0000 5 0.6752 0.4539 0.0000 6 0.0000 0.0000 0.0000 7 0.0776 0.4266 0.0000 8 -0.4266 0.0776 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1184 0.0000 0.0000 0.0000 2 -0.8268 -0.8268 -0.6926 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.3715 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 -0.6752 -0.4539 5 0.0000 0.0000 0.0000 0.0000 0.4539 -0.6752 6 -0.3667 -0.3667 1.8818 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 1.2887 -0.2345 8 0.0000 0.0000 0.0000 0.0000 0.2345 1.2887 9 0.0000 0.0000 0.3697 0.0000 0.0000 0.0000 10 0.4596 0.4596 0.0035 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 -370.0902 370.0902 0.0000 0.0000 5 370.0902 -370.0902 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8780 0.8780 0.5853 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0761 0.0761 0.0508 4 -0.6338 -0.2864 0.0000 0.9202 0.6135 5 -0.2864 -0.6338 0.0000 0.9202 0.6135 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0151 0.0151 0.0101 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 9.2267 eV 134.38 nm f=0.8407 =0.000 1 -> 2 0.70640 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 13.4408 eV 92.24 nm f=0.0000 =0.000 1 -> 3 0.70691 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 16.4685 eV 75.29 nm f=0.1023 =0.000 1 -> 4 0.70623 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 16.9213 eV 73.27 nm f=0.8003 =0.000 1 -> 6 0.70530 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 16.9213 eV 73.27 nm f=0.8003 =0.000 1 -> 5 0.70530 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 21.9372 eV 56.52 nm f=0.0000 =0.000 1 -> 7 0.70573 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 22.8325 eV 54.30 nm f=0.0000 =0.000 1 -> 8 0.67319 1 -> 9 -0.21540 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 22.8325 eV 54.30 nm f=0.0000 =0.000 1 -> 8 0.21540 1 -> 9 0.67319 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 31.1958 eV 39.74 nm f=0.0077 =0.000 1 -> 10 0.70564 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.3267 eV 35.10 nm f=0.0000 =0.000 1 -> 11 0.70562 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.255033958045 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:29:26 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.16342131D+02 Leave Link 801 at Fri Dec 4 12:29:26 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275809 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2104790005D-01 E2= -0.3796263761D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1010469148D+01 E2 = -0.3796263761D-01 EUMP2 = -0.10811593068043D+01 Leave Link 804 at Fri Dec 4 12:29:26 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.79903380D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 5.4356346D-02 conv= 1.00D-06. RLE energy= -0.0477221448 E3= -0.85747267D-02 EUMP3= -0.10897340335D+01 E4(DQ)= -0.35365719D-02 UMP4(DQ)= -0.10932706054D+01 E4(SDQ)= -0.39859724D-02 UMP4(SDQ)= -0.10937200060D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.45726263E-01 E(Corr)= -1.0889229324 NORM(A)= 0.10207211D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2543559D-02 conv= 1.00D-06. RLE energy= -0.0534912985 DE(Corr)= -0.50831129E-01 E(CORR)= -1.0940277980 Delta=-5.10D-03 NORM(A)= 0.10286835D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.1850685D-03 conv= 1.00D-06. RLE energy= -0.0536696974 DE(Corr)= -0.53392890E-01 E(CORR)= -1.0965895591 Delta=-2.56D-03 NORM(A)= 0.10296861D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.2935228D-04 conv= 1.00D-06. RLE energy= -0.0537726579 DE(Corr)= -0.53716873E-01 E(CORR)= -1.0969135423 Delta=-3.24D-04 NORM(A)= 0.10299017D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.6023488D-05 conv= 1.00D-06. RLE energy= -0.0537620936 DE(Corr)= -0.53766107E-01 E(CORR)= -1.0969627765 Delta=-4.92D-05 NORM(A)= 0.10298911D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2545459D-05 conv= 1.00D-06. RLE energy= -0.0537622561 DE(Corr)= -0.53762259E-01 E(CORR)= -1.0969589278 Delta= 3.85D-06 NORM(A)= 0.10298918D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.3069598D-06 conv= 1.00D-06. RLE energy= -0.0537623689 DE(Corr)= -0.53762292E-01 E(CORR)= -1.0969589609 Delta=-3.30D-08 NORM(A)= 0.10298920D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.9192268D-07 conv= 1.00D-06. RLE energy= -0.0537623468 DE(Corr)= -0.53762349E-01 E(CORR)= -1.0969590184 Delta=-5.76D-08 NORM(A)= 0.10298920D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.9386969D-08 conv= 1.00D-06. RLE energy= -0.0537623357 DE(Corr)= -0.53762340E-01 E(CORR)= -1.0969590096 Delta= 8.84D-09 NORM(A)= 0.10298920D+01 CI/CC converged in 9 iterations to DelEn= 8.84D-09 Conv= 1.00D-08 ErrA1= 9.94D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.157860D+00 Largest amplitude= 1.58D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.689522860741 Root 2 = 14.811261714650 Root 3 = 17.963223515516 Root 4 = 18.312600313343 Root 5 = 18.312600313343 Root 6 = 23.377692076402 Root 7 = 24.250614556404 Root 8 = 24.250614556404 Root 9 = 32.630604031140 Root 10 = 36.761928714634 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.11D-01 Max= 1.12D-01 Root I= 2 Norm= 3.32D-01 Max= 1.22D-01 Root I= 3 Norm= 4.72D-01 Max= 8.36D-02 Root I= 4 Norm= 3.53D-01 Max= 8.58D-02 Root I= 5 Norm= 3.53D-01 Max= 8.58D-02 Root I= 6 Norm= 3.85D-01 Max= 1.19D-01 Root I= 7 Norm= 3.49D-01 Max= 8.62D-02 Root I= 8 Norm= 3.49D-01 Max= 8.61D-02 Root I= 9 Norm= 3.64D-01 Max= 9.51D-02 Root I= 10 Norm= 4.64D-01 Max= 9.29D-02 Root I= 11 Norm= 9.57D-01 Max= 8.61D-01 Root I= 12 Norm= 9.57D-01 Max= 8.61D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 9.581605813907 Root 2 = 13.722194640183 Root 3 = 16.535961410858 Root 4 = 17.264378814401 Root 5 = 17.264378814401 Root 6 = 18.078758309689 Root 7 = 21.525133303600 Root 8 = 21.525133303600 Root 9 = 25.055920713268 Root 10 = 26.551502155161 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.23D-01 Max= 2.22D-02 Root I= 2 Norm= 1.92D-01 Max= 3.28D-02 Root I= 3 Norm= 1.91D-01 Max= 2.85D-02 Root I= 4 Norm= 1.27D-01 Max= 2.15D-02 Root I= 5 Norm= 1.27D-01 Max= 2.14D-02 Root I= 6 Norm= 4.71D-01 Max= 1.30D-01 Root I= 7 Norm= 1.91D-01 Max= 1.07D-01 Root I= 8 Norm= 1.91D-01 Max= 1.10D-01 Root I= 9 Norm= 4.19D-01 Max= 9.56D-02 Root I= 10 Norm= 6.84D-01 Max= 1.90D-01 Root I= 11 Norm= 8.61D-01 Max= 6.16D-01 Root I= 12 Norm= 8.61D-01 Max= 5.51D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 9.531251043443 Root 2 = 13.470615557024 Root 3 = 15.320956368947 Root 4 = 16.307469035496 Root 5 = 17.161609704780 Root 6 = 17.161609704781 Root 7 = 20.893091053691 Root 8 = 20.893091053691 Root 9 = 22.229213282052 Root 10 = 23.036342550496 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 2.26D-02 Max= 3.19D-03 Root I= 2 Norm= 6.87D-02 Max= 1.07D-02 Root I= 3 Norm= 1.21D-01 Max= 1.89D-02 Root I= 4 Norm= 6.52D-02 Max= 1.15D-02 Root I= 5 Norm= 5.00D-02 Max= 7.02D-03 Root I= 6 Norm= 4.98D-02 Max= 6.17D-03 Root I= 7 Norm= 5.76D-02 Max= 1.53D-02 Root I= 8 Norm= 5.76D-02 Max= 1.53D-02 Root I= 9 Norm= 1.57D-01 Max= 2.06D-02 Root I= 10 Norm= 1.51D-01 Max= 3.97D-02 Root I= 11 Norm= 7.93D-01 Max= 4.34D-01 Root I= 12 Norm= 7.93D-01 Max= 4.44D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 9.530593223706 Root 2 = 13.455985733825 Root 3 = 15.204722613282 Root 4 = 16.296368947303 Root 5 = 17.157816689681 Root 6 = 17.157816689681 Root 7 = 20.869337500528 Root 8 = 20.869337500528 Root 9 = 22.049550855791 Root 10 = 22.822695510263 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.54D-03 Max= 5.16D-04 Root I= 2 Norm= 1.10D-02 Max= 2.31D-03 Root I= 3 Norm= 2.33D-02 Max= 4.87D-03 Root I= 4 Norm= 1.20D-02 Max= 2.56D-03 Root I= 5 Norm= 6.38D-03 Max= 9.11D-04 Root I= 6 Norm= 6.40D-03 Max= 9.18D-04 Root I= 7 Norm= 1.41D-02 Max= 4.53D-03 Root I= 8 Norm= 1.41D-02 Max= 3.43D-03 Root I= 9 Norm= 3.40D-02 Max= 5.93D-03 Root I= 10 Norm= 7.05D-02 Max= 1.05D-02 Root I= 11 Norm= 9.27D-01 Max= 5.16D-01 Root I= 12 Norm= 9.27D-01 Max= 5.26D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 9.530561876169 Root 2 = 13.455520464848 Root 3 = 15.199917971466 Root 4 = 16.295462664828 Root 5 = 17.157470943150 Root 6 = 17.157470943150 Root 7 = 20.866452943605 Root 8 = 20.866452943605 Root 9 = 22.038032510632 Root 10 = 22.788258836822 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.40D-04 Max= 7.33D-05 Root I= 2 Norm= 1.58D-03 Max= 2.26D-04 Root I= 3 Norm= 3.46D-03 Max= 6.19D-04 Root I= 4 Norm= 1.75D-03 Max= 4.17D-04 Root I= 5 Norm= 1.09D-03 Max= 1.20D-04 Root I= 6 Norm= 1.12D-03 Max= 1.24D-04 Root I= 7 Norm= 2.63D-03 Max= 5.27D-04 Root I= 8 Norm= 2.63D-03 Max= 4.55D-04 Root I= 9 Norm= 5.64D-03 Max= 1.21D-03 Root I= 10 Norm= 1.69D-02 Max= 2.56D-03 Root I= 11 Norm= 8.02D-01 Max= 3.81D-01 Root I= 12 Norm= 8.02D-01 Max= 4.11D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 9.530555104044 Root 2 = 13.455590284918 Root 3 = 15.200128464920 Root 4 = 16.295532216582 Root 5 = 17.157488266763 Root 6 = 17.157488266763 Root 7 = 20.865973570712 Root 8 = 20.865973570712 Root 9 = 22.037259272056 Root 10 = 22.786264344362 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.58D-05 Max= 7.52D-06 Root I= 2 Norm= 2.69D-04 Max= 4.14D-05 Root I= 3 Norm= 6.24D-04 Max= 1.17D-04 Root I= 4 Norm= 2.69D-04 Max= 3.98D-05 Root I= 5 Norm= 2.51D-04 Max= 3.75D-05 Root I= 6 Norm= 2.41D-04 Max= 3.47D-05 Root I= 7 Norm= 4.86D-04 Max= 6.74D-05 Root I= 8 Norm= 4.86D-04 Max= 7.50D-05 Root I= 9 Norm= 1.06D-03 Max= 1.45D-04 Root I= 10 Norm= 3.15D-03 Max= 4.94D-04 Root I= 11 Norm= 7.97D-01 Max= 4.07D-01 Root I= 12 Norm= 7.97D-01 Max= 3.72D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 9.530553059293 Root 2 = 13.455589397726 Root 3 = 15.200155256574 Root 4 = 16.295532634760 Root 5 = 17.157499889792 Root 6 = 17.157499889792 Root 7 = 20.865995805420 Root 8 = 20.865995805420 Root 9 = 22.037012891676 Root 10 = 22.786285515278 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 7.51D-06 Max= 1.11D-06 Root I= 2 Norm= 4.10D-05 Max= 7.31D-06 Root I= 3 Norm= 1.14D-04 Max= 1.86D-05 Root I= 4 Norm= 3.15D-05 Max= 5.14D-06 Root I= 5 Norm= 1.11D-04 Max= 1.61D-05 Root I= 6 Norm= 1.26D-04 Max= 1.61D-05 Root I= 7 Norm= 5.22D-05 Max= 1.24D-05 Root I= 8 Norm= 5.22D-05 Max= 9.92D-06 Root I= 9 Norm= 1.76D-04 Max= 2.72D-05 Root I= 10 Norm= 5.47D-04 Max= 9.37D-05 Root I= 11 Norm= 8.75D-01 Max= 5.31D-01 Root I= 12 Norm= 8.75D-01 Max= 4.73D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 93, NOld= 82, NNew= 11 Right eigenvalues (eV) at iteration 8 Root 1 = 9.530553080195 Root 2 = 13.455589845967 Root 3 = 15.200158434750 Root 4 = 16.295531572595 Root 5 = 17.157502397224 Root 6 = 17.157502397256 Root 7 = 20.865993527469 Root 8 = 20.865993527469 Root 9 = 22.036983738712 Root 10 = 22.786281464424 Norms of the Right Residuals Root I= 1 Norm= 6.82D-06 Max= 8.39D-07 Root I= 2 Norm= 6.37D-06 Max= 1.01D-06 Root I= 3 Norm= 1.93D-05 Max= 3.21D-06 Root I= 4 Norm= 3.97D-06 Max= 6.48D-07 Root I= 5 Norm= 1.07D-05 Max= 1.27D-06 Root I= 6 Norm= 1.07D-05 Max= 1.14D-06 Root I= 7 Norm= 6.25D-06 Max= 1.05D-06 Root I= 8 Norm= 6.25D-06 Max= 1.26D-06 Root I= 9 Norm= 2.49D-05 Max= 3.74D-06 Root I= 10 Norm= 9.30D-05 Max= 1.68D-05 New vectors created: 7 Right Eigenvector. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 100, NOld= 93, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 9.530553077377 Root 2 = 13.455589706042 Root 3 = 15.200158850337 Root 4 = 16.295531427822 Root 5 = 17.157502856998 Root 6 = 17.157502857230 Root 7 = 20.865993557951 Root 8 = 20.865993557951 Root 9 = 22.036980812311 Root 10 = 22.786282025893 Norms of the Right Residuals Root I= 1 Norm= 6.77D-06 Max= 8.75D-07 Root I= 2 Norm= 2.87D-06 Max= 4.00D-07 Root I= 3 Norm= 3.28D-06 Max= 5.31D-07 Root I= 4 Norm= 1.97D-06 Max= 3.14D-07 Root I= 5 Norm= 1.32D-06 Max= 1.47D-07 Root I= 6 Norm= 1.32D-06 Max= 1.51D-07 Root I= 7 Norm= 8.51D-07 Max= 1.30D-07 Root I= 8 Norm= 8.26D-07 Max= 1.37D-07 Root I= 9 Norm= 4.23D-06 Max= 5.78D-07 Root I= 10 Norm= 2.57D-05 Max= 3.60D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 100, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 9.530553071781 Root 2 = 13.455589746968 Root 3 = 15.200158688600 Root 4 = 16.295531410985 Root 5 = 17.157502899635 Root 6 = 17.157502899635 Root 7 = 20.865993648995 Root 8 = 20.865993648995 Root 9 = 22.036980346903 Root 10 = 22.786282104974 Norms of the Right Residuals Root I= 1 Norm= 6.79D-06 Max= 8.54D-07 Root I= 2 Norm= 2.83D-06 Max= 4.40D-07 Root I= 3 Norm= 2.22D-06 Max= 5.12D-07 Root I= 4 Norm= 1.97D-06 Max= 3.12D-07 Root I= 5 Norm= 2.20D-07 Max= 3.21D-08 Root I= 6 Norm= 2.16D-07 Max= 3.27D-08 Root I= 7 Norm= 2.60D-07 Max= 2.85D-08 Root I= 8 Norm= 2.45D-07 Max= 2.78D-08 Root I= 9 Norm= 3.90D-07 Max= 5.66D-08 Root I= 10 Norm= 5.17D-06 Max= 8.64D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 110, NOld= 106, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.530553071781 Root 2 = 13.455589746968 Root 3 = 15.200158688600 Root 4 = 16.295531410985 Root 5 = 17.157502915438 Root 6 = 17.157502915438 Root 7 = 20.865993655835 Root 8 = 20.865993657395 Root 9 = 22.036980346903 Root 10 = 22.786282104974 Norms of the Right Residuals Root I= 1 Norm= 6.79D-06 Max= 8.54D-07 Root I= 2 Norm= 2.83D-06 Max= 4.40D-07 Root I= 3 Norm= 2.22D-06 Max= 5.12D-07 Root I= 4 Norm= 1.97D-06 Max= 3.12D-07 Root I= 5 Norm= 1.65D-07 Max= 2.93D-08 Root I= 6 Norm= 1.63D-07 Max= 2.42D-08 Root I= 7 Norm= 1.90D-07 Max= 2.24D-08 Root I= 8 Norm= 1.84D-07 Max= 2.90D-08 Root I= 9 Norm= 3.90D-07 Max= 5.66D-08 Root I= 10 Norm= 5.17D-06 Max= 8.64D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 110, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 9.530553071781 Root 2 = 13.455589746968 Root 3 = 15.200158688600 Root 4 = 16.295531410985 Root 5 = 17.157502917411 Root 6 = 17.157502917411 Root 7 = 20.865993657918 Root 8 = 20.865993658642 Root 9 = 22.036980346903 Root 10 = 22.786282104974 Norms of the Right Residuals Root I= 1 Norm= 6.79D-06 Max= 8.54D-07 Root I= 2 Norm= 2.83D-06 Max= 4.40D-07 Root I= 3 Norm= 2.22D-06 Max= 5.12D-07 Root I= 4 Norm= 1.97D-06 Max= 3.12D-07 Root I= 5 Norm= 2.13D-07 Max= 3.30D-08 Root I= 6 Norm= 2.05D-07 Max= 2.94D-08 Root I= 7 Norm= 1.72D-07 Max= 2.00D-08 Root I= 8 Norm= 1.78D-07 Max= 2.90D-08 Root I= 9 Norm= 3.90D-07 Max= 5.66D-08 Root I= 10 Norm= 5.17D-06 Max= 8.64D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 114, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 9.530553071780 Root 2 = 13.455589746968 Root 3 = 15.200158688600 Root 4 = 16.295531410985 Root 5 = 17.157502917709 Root 6 = 17.157502917855 Root 7 = 20.865993658093 Root 8 = 20.865993658591 Root 9 = 22.036980346903 Root 10 = 22.786282104974 Norms of the Right Residuals Root I= 1 Norm= 6.79D-06 Max= 8.54D-07 Root I= 2 Norm= 2.83D-06 Max= 4.40D-07 Root I= 3 Norm= 2.22D-06 Max= 5.12D-07 Root I= 4 Norm= 1.97D-06 Max= 3.12D-07 Root I= 5 Norm= 3.86D-07 Max= 6.61D-08 Root I= 6 Norm= 3.80D-07 Max= 6.22D-08 Root I= 7 Norm= 1.82D-07 Max= 2.14D-08 Root I= 8 Norm= 1.90D-07 Max= 3.09D-08 Root I= 9 Norm= 3.90D-07 Max= 5.66D-08 Root I= 10 Norm= 5.17D-06 Max= 8.64D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 117, NNew= 3 Right eigenvalues (eV) at iteration 14 Root 1 = 9.530553071781 Root 2 = 13.455589746968 Root 3 = 15.200158688600 Root 4 = 16.295531410984 Root 5 = 17.157502917856 Root 6 = 17.157502919187 Root 7 = 20.865993658538 Root 8 = 20.865993658538 Root 9 = 22.036980346903 Root 10 = 22.786282104974 Norms of the Right Residuals Root I= 1 Norm= 6.79D-06 Max= 8.54D-07 Root I= 2 Norm= 2.83D-06 Max= 4.40D-07 Root I= 3 Norm= 2.22D-06 Max= 5.12D-07 Root I= 4 Norm= 1.97D-06 Max= 3.12D-07 Root I= 5 Norm= 1.35D-07 Max= 2.91D-08 Root I= 6 Norm= 6.62D-08 Max= 1.16D-08 Root I= 7 Norm= 1.69D-07 Max= 2.09D-08 Root I= 8 Norm= 1.54D-07 Max= 2.39D-08 Root I= 9 Norm= 3.90D-07 Max= 5.66D-08 Root I= 10 Norm= 5.17D-06 Max= 8.64D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.350241396051 9.530553071781 130.091282854410 2 0.494483846024 13.455589746968 92.143257838207 3 0.558595577738 15.200158688600 81.567692865592 4 0.598849786344 16.295531410984 76.084777117747 5 0.630526657734 17.157502917856 72.262372989586 6 0.630526657782 17.157502919187 72.262372983978 7 0.766811190696 20.865993658538 59.419258709141 8 0.766811190696 20.865993658538 59.419258709141 9 0.809844161542 22.036980346903 56.261876895228 10 0.837380495671 22.786282104974 54.411767119715 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.5306 eV 130.09 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.693079 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.693079 ---------------------------------------------- Excited State 2: Singlet-A 13.4556 eV 92.14 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.636556 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.636556 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.265718 1 1 1 1 2 1 4 1 -0.171834 1 1 1 1 3 1 3 1 -0.145220 1 1 1 1 4 1 2 1 -0.171834 1 1 1 1 4 1 4 1 0.104567 ---------------------------------------------- Excited State 3: Singlet-A 15.2002 eV 81.57 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.241899 1 1 7 1 -0.192225 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.241899 1 1 7 1 -0.192225 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.829881 1 1 1 1 2 1 4 1 -0.224914 1 1 1 1 4 1 2 1 -0.224914 ---------------------------------------------- Excited State 4: Singlet-A 16.2955 eV 76.08 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.651118 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.651118 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.240755 1 1 1 1 3 1 2 1 -0.240755 ---------------------------------------------- Excited State 5: Singlet-A 17.1575 eV 72.26 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.327339 1 1 6 1 -0.607786 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.327339 1 1 6 1 -0.607786 ---------------------------------------------- Excited State 6: Singlet-A 17.1575 eV 72.26 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.354638 1 1 6 1 -0.592272 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.354638 1 1 6 1 -0.592272 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.100526 1 1 1 1 8 1 2 1 0.100526 ---------------------------------------------- Excited State 7: Singlet-A 20.8660 eV 59.42 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.479586 1 1 9 1 -0.205520 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.479586 1 1 9 1 -0.205520 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.431334 1 1 1 1 4 1 6 1 -0.184068 1 1 1 1 6 1 2 1 0.431334 1 1 1 1 6 1 4 1 -0.184068 ---------------------------------------------- Excited State 8: Singlet-A 20.8660 eV 59.42 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.135238 1 1 9 1 0.503937 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.135238 1 1 9 1 0.503937 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.427735 1 1 1 1 4 1 5 1 0.182532 1 1 1 1 5 1 2 1 -0.427735 1 1 1 1 5 1 4 1 0.182532 ---------------------------------------------- Excited State 9: Singlet-A 22.0370 eV 56.26 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.242142 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.242142 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.564418 1 1 1 1 3 1 2 1 -0.564418 1 1 1 1 3 1 4 1 0.305914 1 1 1 1 4 1 3 1 0.305914 ---------------------------------------------- Excited State 10: Singlet-A 22.7863 eV 54.41 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.627252 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.627252 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.349022 1 1 1 1 4 1 4 1 0.173690 Total Energy, E(EOM-CCSD) = -0.259578513933 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:30:40 2020, MaxMem= 33554432 cpu: 8.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 17 2.551130 Leave Link 108 at Fri Dec 4 12:30:40 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.350000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.350000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 550.2936629 550.2936629 Leave Link 202 at Fri Dec 4 12:30:40 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3919831175 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:30:40 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 6.51D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:30:41 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:30:41 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:30:41 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.09668356730645 Leave Link 401 at Fri Dec 4 12:30:41 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071905. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.03321381880840 DIIS: error= 3.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.03321381880840 IErMin= 1 ErrMin= 3.40D-03 ErrMax= 3.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-05 BMatP= 7.97D-05 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.842 Goal= None Shift= 0.000 GapD= 1.842 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.01D-05 MaxDP=1.52D-03 OVMax= 6.25D-03 Cycle 2 Pass 1 IDiag 1: E= -1.03331308251530 Delta-E= -0.000099263707 Rises=F Damp=F DIIS: error= 5.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.03331308251530 IErMin= 2 ErrMin= 5.30D-04 ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 7.97D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 Coeff-Com: -0.127D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.514 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=5.56D-04 DE=-9.93D-05 OVMax= 1.47D-03 Cycle 3 Pass 1 IDiag 1: E= -1.03331672374565 Delta-E= -0.000003641230 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.03331672374565 IErMin= 3 ErrMin= 3.61D-05 ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-01-0.245D+00 0.122D+01 Coeff: 0.235D-01-0.245D+00 0.122D+01 Gap= 0.514 Goal= None Shift= 0.000 RMSDP=6.16D-06 MaxDP=1.65D-04 DE=-3.64D-06 OVMax= 2.34D-04 Cycle 4 Pass 1 IDiag 1: E= -1.03331679454822 Delta-E= -0.000000070803 Rises=F Damp=F DIIS: error= 3.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.03331679454822 IErMin= 4 ErrMin= 3.86D-06 ErrMax= 3.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-02 0.352D-01-0.227D+00 0.119D+01 Coeff: -0.306D-02 0.352D-01-0.227D+00 0.119D+01 Gap= 0.514 Goal= None Shift= 0.000 RMSDP=8.04D-07 MaxDP=2.34D-05 DE=-7.08D-08 OVMax= 1.94D-05 Cycle 5 Pass 1 IDiag 1: E= -1.03331679504556 Delta-E= -0.000000000497 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.03331679504556 IErMin= 5 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-13 BMatP= 1.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.299D-02 0.209D-01-0.141D+00 0.112D+01 Coeff: 0.248D-03-0.299D-02 0.209D-01-0.141D+00 0.112D+01 Gap= 0.514 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=1.17D-06 DE=-4.97D-10 OVMax= 6.68D-07 Cycle 6 Pass 1 IDiag 1: E= -1.03331679504630 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.87D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.03331679504630 IErMin= 6 ErrMin= 6.87D-09 ErrMax= 6.87D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-16 BMatP= 3.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-04 0.204D-03-0.147D-02 0.107D-01-0.108D+00 0.110D+01 Coeff: -0.168D-04 0.204D-03-0.147D-02 0.107D-01-0.108D+00 0.110D+01 Gap= 0.514 Goal= None Shift= 0.000 RMSDP=1.19D-09 MaxDP=1.73D-08 DE=-7.31D-13 OVMax= 2.53D-08 SCF Done: E(RHF) = -1.03331679505 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.3431 KE= 7.693285462310D-01 PE=-2.696407347830D+00 EE= 5.017788890781D-01 Leave Link 502 at Fri Dec 4 12:30:42 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.15524854D+02 Leave Link 801 at Fri Dec 4 12:30:42 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 8.957233408450248 Root 2 : 13.319069796225630 Root 3 : 16.136592869094360 Root 4 : 16.762932506745690 Root 5 : 16.762932506745810 Root 6 : 21.499855679928890 Root 7 : 22.497573860116350 Root 8 : 22.497573860116540 Root 9 : 30.763720073761410 Root 10 : 35.321267121974640 Root 11 : 37.351626227844360 Root 12 : 49.590751227684790 Root 13 : 49.590751227685280 Root 14 : 49.659854719557470 Root 15 : 54.563443475441500 Root 16 : 54.563443475441620 Root 17 : 56.527603789715660 Root 18 : 56.527603789716180 Root 19 : 57.431847881602410 Root 20 : 57.431847881602430 Root 21 : 63.433175063429520 Root 22 : 63.433175063429890 Root 23 : 66.471145832800190 Root 24 : 75.577327325093860 Root 25 : 78.985393868536350 Root 26 : 78.985393868536560 Root 27 : 85.314659418053810 Root 28 : 86.417720857344350 Root 29 : 107.418741491526800 Root 30 : 121.340632514658400 Root 31 : 121.340632514659100 Root 32 : 121.513177657819100 Root 33 : 124.587298425941200 Root 34 : 124.587298425944300 Root 35 : 136.457125412551600 Root 36 : 153.843754429353900 Root 37 : 153.843754429354200 Root 38 : 155.083782313871900 Root 39 : 155.083782313872900 Root 40 : 162.872505624349100 Iteration 2 Dimension 64 NMult 40 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 24 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.424265688074817 Root 5 not converged, maximum delta is 0.424265688074818 Root 6 has converged. Root 7 not converged, maximum delta is 0.056932534183857 Root 8 not converged, maximum delta is 0.056932534183858 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 8.957188809716531 Change is -0.000044598733717 Root 2 : 13.319026361936790 Change is -0.000043434288838 Root 3 : 16.136495279209350 Change is -0.000097589885015 Root 4 : 16.762915366539460 Change is -0.000017140206227 Root 5 : 16.762915366539590 Change is -0.000017140206224 Root 6 : 21.499822284167380 Change is -0.000033395761506 Root 7 : 22.497560848857150 Change is -0.000013011259200 Root 8 : 22.497560848857430 Change is -0.000013011259109 Root 9 : 30.763686778845460 Change is -0.000033294915944 Root 10 : 35.321108174726330 Change is -0.000158947248313 Root 11 : 37.351480169392180 Change is -0.000146058452184 Root 12 : 49.590526446485580 Change is -0.000224781199210 Root 13 : 49.590526446486250 Change is -0.000224781199035 Root 14 : 49.659624370991850 Change is -0.000230348565627 Root 15 : 54.563230603338820 Change is -0.000212872102683 Root 16 : 54.563230603338910 Change is -0.000212872102708 Root 17 : 56.527494545547600 Change is -0.000109244168065 Root 18 : 56.527494545547930 Change is -0.000109244168246 Root 19 : 57.431700083586860 Change is -0.000147798015550 Root 20 : 57.431700083586980 Change is -0.000147798015454 Root 21 : 63.432864251701490 Change is -0.000310811728026 Root 22 : 63.432864251701700 Change is -0.000310811728183 Root 23 : 66.471041359555660 Change is -0.000104473244534 Root 24 : 75.576543623784660 Change is -0.000783701309204 Root 25 : 78.985074572743780 Change is -0.000319295792572 Root 26 : 78.985074572743870 Change is -0.000319295792693 Root 27 : 85.313495693715180 Change is -0.001163724338625 Root 28 : 86.416903411533980 Change is -0.000817445810362 Root 29 : 107.418155597152800 Change is -0.000585894373981 Root 30 : 121.339843982015500 Change is -0.000788532642894 Root 31 : 121.339843982016200 Change is -0.000788532642990 Root 32 : 121.512399771348800 Change is -0.000777886470318 Root 33 : 124.586497474686200 Change is -0.000800951254928 Root 34 : 124.586497474689200 Change is -0.000800951255049 Root 35 : 136.456352130963400 Change is -0.000773281588229 Root 36 : 153.843635900923100 Change is -0.000118528431152 Root 37 : 153.843635900923100 Change is -0.000118528430741 Root 38 : 155.083765238595000 Change is -0.000017075276915 Root 39 : 155.083765238596000 Change is -0.000017075276963 Root 40 : 162.872505624349000 Change is -0.000000000000073 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 1.9899 3.9595 0.8689 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.4779 0.2284 0.0903 4 -0.3375 -1.3599 0.0000 1.9632 0.8062 5 1.3599 -0.3375 0.0000 1.9632 0.8062 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.1166 0.0136 0.0102 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4458 0.1988 0.4025 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1281 0.0164 0.0184 4 0.1583 0.6380 0.0000 0.4322 0.4677 5 -0.6380 0.1583 0.0000 0.4322 0.4677 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.1661 0.0276 0.0163 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 -0.8139 0.2020 0.0000 5 -0.2020 -0.8139 0.0000 6 0.0000 0.0000 0.0000 7 0.2615 0.3814 0.0000 8 -0.3814 0.2615 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1374 0.0000 0.0000 0.0000 2 -0.8360 -0.8360 -0.6977 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.3267 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.2020 0.8139 5 0.0000 0.0000 0.0000 0.0000 -0.8139 0.2020 6 -0.3582 -0.3582 1.9073 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 1.0882 -0.7459 8 0.0000 0.0000 0.0000 0.0000 0.7459 1.0882 9 0.0000 0.0000 0.4239 0.0000 0.0000 0.0000 10 0.4377 0.4377 0.0127 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 -194.2308 194.2305 0.0000 -0.0001 5 194.2305 -194.2308 0.0000 -0.0001 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8871 0.8871 0.5914 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0612 0.0612 0.0408 4 -0.0534 -0.8677 0.0000 0.9211 0.6141 5 -0.8677 -0.0534 0.0000 0.9211 0.6141 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0194 0.0194 0.0129 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 8.9572 eV 138.42 nm f=0.8689 =0.000 1 -> 2 0.70613 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 13.3190 eV 93.09 nm f=0.0000 =0.000 1 -> 3 0.70691 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 16.1365 eV 76.83 nm f=0.0903 =0.000 1 -> 4 0.70596 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 16.7629 eV 73.96 nm f=0.8062 =0.000 1 -> 5 -0.70577 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 16.7629 eV 73.96 nm f=0.8062 =0.000 1 -> 6 0.70577 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 21.4998 eV 57.67 nm f=0.0000 =0.000 1 -> 7 0.70582 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 22.4976 eV 55.11 nm f=0.0000 =0.000 1 -> 8 0.70131 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 22.4976 eV 55.11 nm f=0.0000 =0.000 1 -> 9 0.70131 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 30.7637 eV 40.30 nm f=0.0102 =0.000 1 -> 10 0.70558 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.3211 eV 35.10 nm f=0.0000 =0.000 1 -> 11 0.70569 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.264710102660 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:30:45 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.15524854D+02 Leave Link 801 at Fri Dec 4 12:30:45 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275809 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2252881018D-01 E2= -0.3868605818D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1011201666D+01 E2 = -0.3868605818D-01 EUMP2 = -0.10720028532228D+01 Leave Link 804 at Fri Dec 4 12:30:45 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.87155086D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 5.7968537D-02 conv= 1.00D-06. RLE energy= -0.0490401120 E3= -0.90533362D-02 EUMP3= -0.10810561894D+01 E4(DQ)= -0.38430996D-02 UMP4(DQ)= -0.10848992890D+01 E4(SDQ)= -0.43551948D-02 UMP4(SDQ)= -0.10854113842D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.46854021E-01 E(Corr)= -1.0801708165 NORM(A)= 0.10227223D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4690612D-02 conv= 1.00D-06. RLE energy= -0.0554892958 DE(Corr)= -0.52440922E-01 E(CORR)= -1.0857577172 Delta=-5.59D-03 NORM(A)= 0.10322049D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.4622288D-03 conv= 1.00D-06. RLE energy= -0.0556650211 DE(Corr)= -0.55364860E-01 E(CORR)= -1.0886816548 Delta=-2.92D-03 NORM(A)= 0.10333497D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.0567753D-04 conv= 1.00D-06. RLE energy= -0.0557910132 DE(Corr)= -0.55722389E-01 E(CORR)= -1.0890391841 Delta=-3.58D-04 NORM(A)= 0.10336227D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.6319580D-05 conv= 1.00D-06. RLE energy= -0.0557778624 DE(Corr)= -0.55783090E-01 E(CORR)= -1.0890998850 Delta=-6.07D-05 NORM(A)= 0.10336079D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4675245D-05 conv= 1.00D-06. RLE energy= -0.0557780961 DE(Corr)= -0.55778090E-01 E(CORR)= -1.0890948846 Delta= 5.00D-06 NORM(A)= 0.10336089D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8833909D-06 conv= 1.00D-06. RLE energy= -0.0557782665 DE(Corr)= -0.55778158E-01 E(CORR)= -1.0890949526 Delta=-6.81D-08 NORM(A)= 0.10336092D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.2677419D-07 conv= 1.00D-06. RLE energy= -0.0557782313 DE(Corr)= -0.55778238E-01 E(CORR)= -1.0890950334 Delta=-8.07D-08 NORM(A)= 0.10336092D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1072222D-07 conv= 1.00D-06. RLE energy= -0.0557782189 DE(Corr)= -0.55778224E-01 E(CORR)= -1.0890950193 Delta= 1.41D-08 NORM(A)= 0.10336092D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6274610D-08 conv= 1.00D-06. RLE energy= -0.0557782194 DE(Corr)= -0.55778220E-01 E(CORR)= -1.0890950146 Delta= 4.70D-09 NORM(A)= 0.10336092D+01 CI/CC converged in 10 iterations to DelEn= 4.70D-09 Conv= 1.00D-08 ErrA1= 1.63D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.175824D+00 ABAB 1 1 2 4 0.101608D+00 ABAB 1 1 4 2 0.101608D+00 Largest amplitude= 1.76D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.480785691479 Root 2 = 14.738461699425 Root 3 = 17.690165051900 Root 4 = 18.204596146285 Root 5 = 18.204596146285 Root 6 = 22.995125727526 Root 7 = 23.968890777749 Root 8 = 23.968890777749 Root 9 = 32.253555708690 Root 10 = 36.812396803641 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.15D-01 Max= 1.14D-01 Root I= 2 Norm= 3.31D-01 Max= 1.17D-01 Root I= 3 Norm= 4.70D-01 Max= 8.62D-02 Root I= 4 Norm= 4.07D-01 Max= 1.05D-01 Root I= 5 Norm= 4.07D-01 Max= 8.59D-02 Root I= 6 Norm= 3.85D-01 Max= 1.23D-01 Root I= 7 Norm= 3.49D-01 Max= 8.04D-02 Root I= 8 Norm= 3.49D-01 Max= 8.24D-02 Root I= 9 Norm= 3.65D-01 Max= 9.82D-02 Root I= 10 Norm= 4.66D-01 Max= 9.74D-02 Root I= 11 Norm= 8.80D-01 Max= 7.80D-01 Root I= 12 Norm= 8.80D-01 Max= 5.58D-01 Root I= 13 Norm= 9.48D-01 Max= 7.10D-01 Root I= 14 Norm= 9.48D-01 Max= 7.45D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 9.363140324316 Root 2 = 13.601766470906 Root 3 = 16.188571046815 Root 4 = 17.102673567488 Root 5 = 17.102673567488 Root 6 = 17.270589045923 Root 7 = 21.078216469884 Root 8 = 21.078216469884 Root 9 = 23.910600738309 Root 10 = 25.814220258975 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.27D-01 Max= 2.13D-02 Root I= 2 Norm= 2.06D-01 Max= 3.45D-02 Root I= 3 Norm= 1.93D-01 Max= 3.03D-02 Root I= 4 Norm= 8.63D-02 Max= 2.47D-02 Root I= 5 Norm= 8.63D-02 Max= 2.24D-02 Root I= 6 Norm= 4.59D-01 Max= 1.32D-01 Root I= 7 Norm= 1.93D-01 Max= 1.01D-01 Root I= 8 Norm= 1.93D-01 Max= 1.11D-01 Root I= 9 Norm= 3.62D-01 Max= 7.81D-02 Root I= 10 Norm= 6.79D-01 Max= 1.93D-01 Root I= 11 Norm= 6.43D-01 Max= 5.24D-01 Root I= 12 Norm= 6.43D-01 Max= 4.52D-01 Root I= 13 Norm= 8.50D-01 Max= 5.82D-01 Root I= 14 Norm= 8.50D-01 Max= 5.73D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 9.311150076079 Root 2 = 13.226433346698 Root 3 = 14.751037014692 Root 4 = 15.949206640990 Root 5 = 17.037582580120 Root 6 = 17.037582580120 Root 7 = 20.441888210405 Root 8 = 20.441888210405 Root 9 = 21.685351148526 Root 10 = 22.590921815246 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.43D-02 Max= 3.44D-03 Root I= 2 Norm= 9.21D-02 Max= 1.53D-02 Root I= 3 Norm= 1.23D-01 Max= 2.36D-02 Root I= 4 Norm= 6.11D-02 Max= 1.13D-02 Root I= 5 Norm= 1.98D-02 Max= 5.98D-03 Root I= 6 Norm= 1.98D-02 Max= 6.37D-03 Root I= 7 Norm= 6.13D-02 Max= 1.77D-02 Root I= 8 Norm= 6.13D-02 Max= 2.24D-02 Root I= 9 Norm= 1.30D-01 Max= 1.64D-02 Root I= 10 Norm= 1.55D-01 Max= 3.23D-02 Root I= 11 Norm= 6.55D-01 Max= 4.61D-01 Root I= 12 Norm= 6.55D-01 Max= 5.64D-01 Root I= 13 Norm= 8.50D-01 Max= 4.84D-01 Root I= 14 Norm= 8.50D-01 Max= 3.92D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 9.310520423183 Root 2 = 13.199962362552 Root 3 = 14.645291147713 Root 4 = 15.938923769689 Root 5 = 17.036900455959 Root 6 = 17.036900455959 Root 7 = 20.419192752425 Root 8 = 20.419192752425 Root 9 = 21.560706263872 Root 10 = 22.393226350813 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.98D-03 Max= 5.53D-04 Root I= 2 Norm= 1.91D-02 Max= 4.20D-03 Root I= 3 Norm= 2.36D-02 Max= 5.81D-03 Root I= 4 Norm= 1.13D-02 Max= 2.56D-03 Root I= 5 Norm= 3.36D-03 Max= 5.27D-04 Root I= 6 Norm= 3.36D-03 Max= 6.18D-04 Root I= 7 Norm= 1.33D-02 Max= 3.49D-03 Root I= 8 Norm= 1.33D-02 Max= 4.23D-03 Root I= 9 Norm= 2.80D-02 Max= 4.84D-03 Root I= 10 Norm= 6.21D-02 Max= 9.67D-03 Root I= 11 Norm= 6.37D-01 Max= 4.52D-01 Root I= 12 Norm= 6.37D-01 Max= 5.30D-01 Root I= 13 Norm= 8.85D-01 Max= 5.25D-01 Root I= 14 Norm= 8.85D-01 Max= 4.00D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 9.310496254478 Root 2 = 13.200395600590 Root 3 = 14.641350246012 Root 4 = 15.938225852894 Root 5 = 17.036791452500 Root 6 = 17.036791452500 Root 7 = 20.416322028170 Root 8 = 20.416322028170 Root 9 = 21.551987752304 Root 10 = 22.369235882285 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.95D-04 Max= 7.58D-05 Root I= 2 Norm= 2.88D-03 Max= 3.97D-04 Root I= 3 Norm= 3.79D-03 Max= 5.70D-04 Root I= 4 Norm= 1.63D-03 Max= 3.59D-04 Root I= 5 Norm= 4.94D-04 Max= 1.28D-04 Root I= 6 Norm= 4.94D-04 Max= 1.33D-04 Root I= 7 Norm= 2.43D-03 Max= 4.92D-04 Root I= 8 Norm= 2.43D-03 Max= 4.92D-04 Root I= 9 Norm= 4.79D-03 Max= 9.00D-04 Root I= 10 Norm= 1.46D-02 Max= 2.52D-03 Root I= 11 Norm= 6.33D-01 Max= 5.38D-01 Root I= 12 Norm= 6.33D-01 Max= 5.72D-01 Root I= 13 Norm= 7.73D-01 Max= 4.00D-01 Root I= 14 Norm= 7.73D-01 Max= 4.01D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 9.310486059163 Root 2 = 13.200563839305 Root 3 = 14.641387086350 Root 4 = 15.938289705709 Root 5 = 17.036786694432 Root 6 = 17.036786694432 Root 7 = 20.415837355806 Root 8 = 20.415837355806 Root 9 = 21.551286428025 Root 10 = 22.367369745581 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 6.51D-05 Max= 8.91D-06 Root I= 2 Norm= 3.81D-04 Max= 7.37D-05 Root I= 3 Norm= 5.85D-04 Max= 1.37D-04 Root I= 4 Norm= 2.39D-04 Max= 3.83D-05 Root I= 5 Norm= 7.55D-05 Max= 2.03D-05 Root I= 6 Norm= 7.55D-05 Max= 2.00D-05 Root I= 7 Norm= 4.83D-04 Max= 7.90D-05 Root I= 8 Norm= 4.83D-04 Max= 6.10D-05 Root I= 9 Norm= 8.91D-04 Max= 1.44D-04 Root I= 10 Norm= 3.57D-03 Max= 6.10D-04 Root I= 11 Norm= 6.33D-01 Max= 5.40D-01 Root I= 12 Norm= 6.33D-01 Max= 5.73D-01 Root I= 13 Norm= 8.38D-01 Max= 4.97D-01 Root I= 14 Norm= 8.38D-01 Max= 4.29D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 9.310482997034 Root 2 = 13.200572119544 Root 3 = 14.641398917485 Root 4 = 15.938287201767 Root 5 = 17.036781804589 Root 6 = 17.036781804589 Root 7 = 20.415858634155 Root 8 = 20.415858634155 Root 9 = 21.551081543712 Root 10 = 22.367309353152 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 8.94D-06 Max= 1.51D-06 Root I= 2 Norm= 6.29D-05 Max= 1.32D-05 Root I= 3 Norm= 1.04D-04 Max= 2.14D-05 Root I= 4 Norm= 2.73D-05 Max= 3.91D-06 Root I= 5 Norm= 1.34D-05 Max= 2.57D-06 Root I= 6 Norm= 1.34D-05 Max= 2.93D-06 Root I= 7 Norm= 4.61D-05 Max= 1.06D-05 Root I= 8 Norm= 4.61D-05 Max= 1.04D-05 Root I= 9 Norm= 1.43D-04 Max= 2.11D-05 Root I= 10 Norm= 8.27D-04 Max= 1.20D-04 Root I= 11 Norm= 7.87D-01 Max= 3.90D-01 Root I= 12 Norm= 7.87D-01 Max= 4.44D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 94, NNew= 12 Right eigenvalues (eV) at iteration 8 Root 1 = 9.310482702534 Root 2 = 13.200573843735 Root 3 = 14.641404931487 Root 4 = 15.938286073746 Root 5 = 17.036781043937 Root 6 = 17.036781043937 Root 7 = 20.415856070985 Root 8 = 20.415856070985 Root 9 = 21.551061048011 Root 10 = 22.367297853949 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.16D-06 Max= 2.85D-07 Root I= 2 Norm= 1.23D-05 Max= 2.47D-06 Root I= 3 Norm= 1.99D-05 Max= 3.58D-06 Root I= 4 Norm= 3.31D-06 Max= 5.30D-07 Root I= 5 Norm= 2.33D-06 Max= 4.30D-07 Root I= 6 Norm= 2.26D-06 Max= 4.29D-07 Root I= 7 Norm= 5.56D-06 Max= 1.04D-06 Root I= 8 Norm= 5.56D-06 Max= 1.06D-06 Root I= 9 Norm= 1.86D-05 Max= 2.62D-06 Root I= 10 Norm= 2.03D-04 Max= 2.71D-05 Root I= 11 Norm= 7.74D-01 Max= 4.44D-01 Root I= 12 Norm= 7.74D-01 Max= 4.35D-01 New vectors created: 10 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 106, NNew= 10 Right eigenvalues (eV) at iteration 9 Root 1 = 9.310482698796 Root 2 = 13.200573985415 Root 3 = 14.641405993662 Root 4 = 15.938285923242 Root 5 = 17.036780837194 Root 6 = 17.036780837615 Root 7 = 20.415856092775 Root 8 = 20.415856092775 Root 9 = 21.551058807995 Root 10 = 22.367295002383 Norms of the Right Residuals Root I= 1 Norm= 1.04D-06 Max= 2.54D-07 Root I= 2 Norm= 1.62D-06 Max= 3.59D-07 Root I= 3 Norm= 2.69D-06 Max= 3.77D-07 Root I= 4 Norm= 1.77D-06 Max= 2.45D-07 Root I= 5 Norm= 4.72D-07 Max= 1.04D-07 Root I= 6 Norm= 4.88D-07 Max= 1.07D-07 Root I= 7 Norm= 7.31D-07 Max= 1.39D-07 Root I= 8 Norm= 7.22D-07 Max= 1.37D-07 Root I= 9 Norm= 3.11D-06 Max= 3.84D-07 Root I= 10 Norm= 4.66D-05 Max= 7.11D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 116, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 9.310482698796 Root 2 = 13.200573994157 Root 3 = 14.641405946206 Root 4 = 15.938285923242 Root 5 = 17.036780799727 Root 6 = 17.036780800750 Root 7 = 20.415856158038 Root 8 = 20.415856160896 Root 9 = 21.551058807995 Root 10 = 22.367295118010 Norms of the Right Residuals Root I= 1 Norm= 1.04D-06 Max= 2.54D-07 Root I= 2 Norm= 1.58D-06 Max= 3.24D-07 Root I= 3 Norm= 2.43D-06 Max= 5.61D-07 Root I= 4 Norm= 1.77D-06 Max= 2.45D-07 Root I= 5 Norm= 1.80D-07 Max= 2.56D-08 Root I= 6 Norm= 2.22D-07 Max= 2.30D-08 Root I= 7 Norm= 2.48D-07 Max= 3.95D-08 Root I= 8 Norm= 1.88D-07 Max= 3.30D-08 Root I= 9 Norm= 3.11D-06 Max= 3.84D-07 Root I= 10 Norm= 6.48D-06 Max= 1.24D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 125, NOld= 121, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.310482698796 Root 2 = 13.200573994157 Root 3 = 14.641405946206 Root 4 = 15.938285923242 Root 5 = 17.036780798756 Root 6 = 17.036780799568 Root 7 = 20.415856164854 Root 8 = 20.415856164854 Root 9 = 21.551058807995 Root 10 = 22.367295118010 Norms of the Right Residuals Root I= 1 Norm= 1.04D-06 Max= 2.54D-07 Root I= 2 Norm= 1.58D-06 Max= 3.24D-07 Root I= 3 Norm= 2.43D-06 Max= 5.61D-07 Root I= 4 Norm= 1.77D-06 Max= 2.45D-07 Root I= 5 Norm= 1.55D-07 Max= 2.34D-08 Root I= 6 Norm= 1.83D-07 Max= 2.93D-08 Root I= 7 Norm= 1.93D-07 Max= 2.85D-08 Root I= 8 Norm= 1.57D-07 Max= 2.19D-08 Root I= 9 Norm= 3.11D-06 Max= 3.84D-07 Root I= 10 Norm= 6.48D-06 Max= 1.24D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 128, NOld= 125, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 9.310482698796 Root 2 = 13.200573994157 Root 3 = 14.641405946206 Root 4 = 15.938285923242 Root 5 = 17.036780798715 Root 6 = 17.036780798755 Root 7 = 20.415856166277 Root 8 = 20.415856166728 Root 9 = 21.551058807995 Root 10 = 22.367295118010 Norms of the Right Residuals Root I= 1 Norm= 1.04D-06 Max= 2.54D-07 Root I= 2 Norm= 1.58D-06 Max= 3.24D-07 Root I= 3 Norm= 2.43D-06 Max= 5.61D-07 Root I= 4 Norm= 1.77D-06 Max= 2.45D-07 Root I= 5 Norm= 2.89D-07 Max= 3.87D-08 Root I= 6 Norm= 3.00D-07 Max= 4.52D-08 Root I= 7 Norm= 2.43D-07 Max= 3.85D-08 Root I= 8 Norm= 2.29D-07 Max= 3.06D-08 Root I= 9 Norm= 3.11D-06 Max= 3.84D-07 Root I= 10 Norm= 6.48D-06 Max= 1.24D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 131 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 132 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 132, NOld= 128, NNew= 4 Right eigenvalues (eV) at iteration 13 Root 1 = 9.310482698795 Root 2 = 13.200573994157 Root 3 = 14.641405946206 Root 4 = 15.938285923242 Root 5 = 17.036780797816 Root 6 = 17.036780798432 Root 7 = 20.415856166563 Root 8 = 20.415856167020 Root 9 = 21.551058807995 Root 10 = 22.367295118010 Norms of the Right Residuals Root I= 1 Norm= 1.04D-06 Max= 2.54D-07 Root I= 2 Norm= 1.58D-06 Max= 3.24D-07 Root I= 3 Norm= 2.43D-06 Max= 5.61D-07 Root I= 4 Norm= 1.77D-06 Max= 2.45D-07 Root I= 5 Norm= 8.69D-08 Max= 1.24D-08 Root I= 6 Norm= 1.59D-07 Max= 3.08D-08 Root I= 7 Norm= 1.88D-07 Max= 2.71D-08 Root I= 8 Norm= 1.76D-07 Max= 2.93D-08 Root I= 9 Norm= 3.11D-06 Max= 3.84D-07 Root I= 10 Norm= 6.48D-06 Max= 1.24D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 133 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 134 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 135 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 135, NOld= 132, NNew= 3 Right eigenvalues (eV) at iteration 14 Root 1 = 9.310482698796 Root 2 = 13.200573994157 Root 3 = 14.641405946206 Root 4 = 15.938285923242 Root 5 = 17.036780797813 Root 6 = 17.036780798447 Root 7 = 20.415856167210 Root 8 = 20.415856167210 Root 9 = 21.551058807995 Root 10 = 22.367295118010 Norms of the Right Residuals Root I= 1 Norm= 1.04D-06 Max= 2.54D-07 Root I= 2 Norm= 1.58D-06 Max= 3.24D-07 Root I= 3 Norm= 2.43D-06 Max= 5.61D-07 Root I= 4 Norm= 1.77D-06 Max= 2.45D-07 Root I= 5 Norm= 8.80D-08 Max= 1.26D-08 Root I= 6 Norm= 1.57D-07 Max= 3.07D-08 Root I= 7 Norm= 1.67D-07 Max= 3.24D-08 Root I= 8 Norm= 1.47D-07 Max= 2.42D-08 Root I= 9 Norm= 3.11D-06 Max= 3.84D-07 Root I= 10 Norm= 6.48D-06 Max= 1.24D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 136 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 136, NOld= 135, NNew= 1 Right eigenvalues (eV) at iteration 15 Root 1 = 9.310482698796 Root 2 = 13.200573994157 Root 3 = 14.641405946206 Root 4 = 15.938285923242 Root 5 = 17.036780797813 Root 6 = 17.036780798447 Root 7 = 20.415856167144 Root 8 = 20.415856167144 Root 9 = 21.551058807995 Root 10 = 22.367295118010 Norms of the Right Residuals Root I= 1 Norm= 1.04D-06 Max= 2.54D-07 Root I= 2 Norm= 1.58D-06 Max= 3.24D-07 Root I= 3 Norm= 2.43D-06 Max= 5.61D-07 Root I= 4 Norm= 1.77D-06 Max= 2.45D-07 Root I= 5 Norm= 8.80D-08 Max= 1.26D-08 Root I= 6 Norm= 1.57D-07 Max= 3.07D-08 Root I= 7 Norm= 1.32D-07 Max= 2.14D-08 Root I= 8 Norm= 1.05D-07 Max= 2.00D-08 Root I= 9 Norm= 3.11D-06 Max= 3.84D-07 Root I= 10 Norm= 6.48D-06 Max= 1.24D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.342153958304 9.310482698796 133.166229456651 2 0.485112189143 13.200573994157 93.923330604318 3 0.538061791391 14.641405946206 84.680520434670 4 0.585721255669 15.938285923242 77.790163973156 5 0.626090201261 17.036780797813 72.774422006953 6 0.626090201285 17.036780798447 72.774422004246 7 0.750268941551 20.415856167144 60.729359830391 8 0.750268941551 20.415856167144 60.729359830391 9 0.791986872792 21.551058807995 57.530439059451 10 0.821983006549 22.367295118010 55.431015188855 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.3105 eV 133.17 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.692781 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.692781 ---------------------------------------------- Excited State 2: Singlet-A 13.2006 eV 93.92 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.578336 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.578336 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.417027 1 1 1 1 2 1 4 1 0.210567 1 1 1 1 3 1 3 1 0.133064 1 1 1 1 4 1 2 1 0.210567 ---------------------------------------------- Excited State 3: Singlet-A 14.6414 eV 84.68 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.349783 1 1 7 1 -0.171826 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.349783 1 1 7 1 -0.171826 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.786080 1 1 1 1 2 1 4 1 -0.171976 1 1 1 1 4 1 2 1 -0.171976 ---------------------------------------------- Excited State 4: Singlet-A 15.9383 eV 77.79 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.643498 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.643498 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.258924 1 1 1 1 3 1 2 1 0.258924 ---------------------------------------------- Excited State 5: Singlet-A 17.0368 eV 72.77 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.621216 1 1 6 1 -0.298540 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.621216 1 1 6 1 -0.298540 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 0.106516 1 1 1 1 9 1 2 1 0.106516 ---------------------------------------------- Excited State 6: Singlet-A 17.0368 eV 72.77 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.429791 1 1 6 1 -0.538809 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.429791 1 1 6 1 -0.538809 ---------------------------------------------- Excited State 7: Singlet-A 20.4159 eV 60.73 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.288116 1 1 9 1 0.420205 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.288116 1 1 9 1 0.420205 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.407220 1 1 1 1 2 1 6 1 0.185994 1 1 1 1 4 1 5 1 0.164378 1 1 1 1 5 1 2 1 -0.407220 1 1 1 1 5 1 4 1 0.164378 1 1 1 1 6 1 2 1 0.185994 ---------------------------------------------- Excited State 8: Singlet-A 20.4159 eV 60.73 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.294827 1 1 9 1 0.415524 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.294827 1 1 9 1 0.415524 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.315202 1 1 1 1 2 1 6 1 -0.317914 1 1 1 1 4 1 5 1 0.127234 1 1 1 1 4 1 6 1 0.128329 1 1 1 1 5 1 2 1 -0.315202 1 1 1 1 5 1 4 1 0.127234 1 1 1 1 6 1 2 1 -0.317914 1 1 1 1 6 1 4 1 0.128329 ---------------------------------------------- Excited State 9: Singlet-A 21.5511 eV 57.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.260977 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.260977 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.564721 1 1 1 1 3 1 2 1 0.564721 1 1 1 1 3 1 4 1 -0.291227 1 1 1 1 4 1 3 1 -0.291227 ---------------------------------------------- Excited State 10: Singlet-A 22.3673 eV 55.43 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.623136 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.623136 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.342808 1 1 1 1 2 1 4 1 -0.102112 1 1 1 1 4 1 2 1 -0.102112 1 1 1 1 4 1 4 1 0.185358 Total Energy, E(EOM-CCSD) = -0.267112008052 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:31:44 2020, MaxMem= 33554432 cpu: 8.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 18 2.645617 Leave Link 108 at Fri Dec 4 12:31:44 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.400000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.400000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 511.6888778 511.6888778 Leave Link 202 at Fri Dec 4 12:31:44 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3779837204 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:31:44 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 7.34D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:31:44 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:31:45 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:31:45 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.08857949046841 Leave Link 401 at Fri Dec 4 12:31:45 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071905. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.02351483064681 DIIS: error= 3.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.02351483064681 IErMin= 1 ErrMin= 3.23D-03 ErrMax= 3.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-05 BMatP= 6.85D-05 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.808 Goal= None Shift= 0.000 GapD= 1.808 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.86D-05 MaxDP=1.54D-03 OVMax= 5.94D-03 Cycle 2 Pass 1 IDiag 1: E= -1.02360284453984 Delta-E= -0.000088013893 Rises=F Damp=F DIIS: error= 5.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.02360284453984 IErMin= 2 ErrMin= 5.03D-04 ErrMax= 5.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 6.85D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.03D-03 Coeff-Com: -0.129D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.128D+00 0.113D+01 Gap= 0.498 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=5.66D-04 DE=-8.80D-05 OVMax= 1.42D-03 Cycle 3 Pass 1 IDiag 1: E= -1.02360617459144 Delta-E= -0.000003330052 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.02360617459144 IErMin= 3 ErrMin= 3.38D-05 ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-01-0.246D+00 0.122D+01 Coeff: 0.237D-01-0.246D+00 0.122D+01 Gap= 0.498 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=1.65D-04 DE=-3.33D-06 OVMax= 2.26D-04 Cycle 4 Pass 1 IDiag 1: E= -1.02360623996782 Delta-E= -0.000000065376 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.02360623996782 IErMin= 4 ErrMin= 3.76D-06 ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-02 0.349D-01-0.225D+00 0.119D+01 Coeff: -0.305D-02 0.349D-01-0.225D+00 0.119D+01 Gap= 0.498 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=2.25D-05 DE=-6.54D-08 OVMax= 1.84D-05 Cycle 5 Pass 1 IDiag 1: E= -1.02360624041292 Delta-E= -0.000000000445 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.02360624041292 IErMin= 5 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-13 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.296D-02 0.206D-01-0.140D+00 0.112D+01 Coeff: 0.246D-03-0.296D-02 0.206D-01-0.140D+00 0.112D+01 Gap= 0.498 Goal= None Shift= 0.000 RMSDP=3.84D-08 MaxDP=1.09D-06 DE=-4.45D-10 OVMax= 6.28D-07 Cycle 6 Pass 1 IDiag 1: E= -1.02360624041357 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.11D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.02360624041357 IErMin= 6 ErrMin= 7.11D-09 ErrMax= 7.11D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-16 BMatP= 3.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-04 0.216D-03-0.155D-02 0.113D-01-0.114D+00 0.110D+01 Coeff: -0.178D-04 0.216D-03-0.155D-02 0.113D-01-0.114D+00 0.110D+01 Gap= 0.498 Goal= None Shift= 0.000 RMSDP=1.20D-09 MaxDP=1.74D-08 DE=-6.49D-13 OVMax= 2.61D-08 SCF Done: E(RHF) = -1.02360624041 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.3554 KE= 7.552060939666D-01 PE=-2.649660764982D+00 EE= 4.928647101806D-01 Leave Link 502 at Fri Dec 4 12:31:47 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.14740605D+02 Leave Link 801 at Fri Dec 4 12:31:47 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 8.701764587064959 Root 2 : 13.205307585249910 Root 3 : 15.827338763833200 Root 4 : 16.617816201230580 Root 5 : 16.617816201230620 Root 6 : 21.072990399476180 Root 7 : 22.175682754742620 Root 8 : 22.175682754742700 Root 9 : 30.338371238321990 Root 10 : 35.306915129070060 Root 11 : 37.112382748870210 Root 12 : 48.895589944244340 Root 13 : 49.616023853841820 Root 14 : 49.616023853842210 Root 15 : 54.706832663822390 Root 16 : 54.706832663822450 Root 17 : 56.061638780087320 Root 18 : 56.061638780088360 Root 19 : 56.606079467989390 Root 20 : 56.606079467989410 Root 21 : 62.821568029011020 Root 22 : 62.821568029011140 Root 23 : 65.689629692060190 Root 24 : 73.942067157280830 Root 25 : 77.626669948805060 Root 26 : 77.626669948805410 Root 27 : 85.011105967258390 Root 28 : 86.136481860429730 Root 29 : 105.062334488019600 Root 30 : 121.177410602551800 Root 31 : 121.177410602552200 Root 32 : 122.227202267632500 Root 33 : 124.324729982912700 Root 34 : 124.324729982914100 Root 35 : 134.994001593169600 Root 36 : 153.338501786098600 Root 37 : 153.338501786098800 Root 38 : 156.197288064296500 Root 39 : 156.197288064296800 Root 40 : 163.183742253318100 Iteration 2 Dimension 64 NMult 40 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 24 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. New state 4 was old state 5 Root 4 not converged, maximum delta is 0.107395231494191 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.107395231494191 Root 6 has converged. Root 7 not converged, maximum delta is 0.027480759381756 Root 8 not converged, maximum delta is 0.027480759381756 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 8.701719632983563 Change is -0.000044954081395 Root 2 : 13.205266306581280 Change is -0.000041278668626 Root 3 : 15.827244299927500 Change is -0.000094463905699 Root 4 : 16.617800862712040 Change is -0.000015338518577 Root 5 : 16.617800862712120 Change is -0.000015338518456 Root 6 : 21.072954667444210 Change is -0.000035732031966 Root 7 : 22.175669613577720 Change is -0.000013141164892 Root 8 : 22.175669613577910 Change is -0.000013141164786 Root 9 : 30.338337474747900 Change is -0.000033763574095 Root 10 : 35.306754594218980 Change is -0.000160534851084 Root 11 : 37.112244003385880 Change is -0.000138745484328 Root 12 : 48.895353041393950 Change is -0.000236902850390 Root 13 : 49.615806918831010 Change is -0.000216935010811 Root 14 : 49.615806918831080 Change is -0.000216935011131 Root 15 : 54.706634843714380 Change is -0.000197820108009 Root 16 : 54.706634843714510 Change is -0.000197820107936 Root 17 : 56.061533652150990 Change is -0.000105127936333 Root 18 : 56.061533652151770 Change is -0.000105127936587 Root 19 : 56.605942812718250 Change is -0.000136655271141 Root 20 : 56.605942812718380 Change is -0.000136655271032 Root 21 : 62.821270182292910 Change is -0.000297846718114 Root 22 : 62.821270182293130 Change is -0.000297846718005 Root 23 : 65.689526947883150 Change is -0.000102744177050 Root 24 : 73.941321498083790 Change is -0.000745659197042 Root 25 : 77.626354837487400 Change is -0.000315111317662 Root 26 : 77.626354837487870 Change is -0.000315111317541 Root 27 : 85.010044713706860 Change is -0.001061253551525 Root 28 : 86.135711022139500 Change is -0.000770838290220 Root 29 : 105.061775002046500 Change is -0.000559485973094 Root 30 : 121.176666192427900 Change is -0.000744410124342 Root 31 : 121.176666192428100 Change is -0.000744410123738 Root 32 : 122.226508533593600 Change is -0.000693734038907 Root 33 : 124.323980486915800 Change is -0.000749495996864 Root 34 : 124.323980486917100 Change is -0.000749495997009 Root 35 : 134.993277299065500 Change is -0.000724294104065 Root 36 : 153.338414022002600 Change is -0.000087764096022 Root 37 : 153.338414022003000 Change is -0.000087764095804 Root 38 : 156.197275825570300 Change is -0.000012238726211 Root 39 : 156.197275825570600 Change is -0.000012238726211 Root 40 : 163.183742253318100 Change is 0.000000000000000 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.0508 4.2057 0.8966 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.4527 0.2050 0.0795 4 1.3542 -0.4001 0.0000 1.9939 0.8118 5 0.4001 1.3542 0.0000 1.9939 0.8118 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.1327 0.0176 0.0131 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4359 0.1900 0.3961 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1062 0.0113 0.0129 4 -0.6259 0.1849 0.0000 0.4259 0.4649 5 -0.1849 -0.6259 0.0000 0.4259 0.4649 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.1812 0.0328 0.0196 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 -0.2446 -0.8279 0.0000 5 0.8279 -0.2446 0.0000 6 0.0000 0.0000 0.0000 7 -0.4813 -0.1005 0.0000 8 -0.1005 0.4813 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1533 0.0000 0.0000 0.0000 2 -0.8446 -0.8446 -0.7028 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2810 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 -0.8279 0.2446 5 0.0000 0.0000 0.0000 0.0000 -0.2446 -0.8279 6 -0.3491 -0.3491 1.9323 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.2715 1.3006 8 0.0000 0.0000 0.0000 0.0000 1.3006 0.2715 9 0.0000 0.0000 0.4794 0.0000 0.0000 0.0000 10 0.4149 0.4149 0.0239 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 234.2633 -234.2633 0.0000 0.0000 5 -234.2633 234.2633 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8940 0.8940 0.5960 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0481 0.0481 0.0321 4 -0.8475 -0.0740 0.0000 0.9215 0.6143 5 -0.0740 -0.8475 0.0000 0.9215 0.6143 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0240 0.0240 0.0160 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 8.7017 eV 142.48 nm f=0.8966 =0.000 1 -> 2 0.70581 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 13.2053 eV 93.89 nm f=0.0000 =0.000 1 -> 3 0.70691 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 15.8272 eV 78.34 nm f=0.0795 =0.000 1 -> 4 0.70564 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 16.6178 eV 74.61 nm f=0.8118 =0.000 1 -> 5 0.25179 1 -> 6 0.66069 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 16.6178 eV 74.61 nm f=0.8118 =0.000 1 -> 5 0.66069 1 -> 6 -0.25179 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 21.0730 eV 58.84 nm f=0.0000 =0.000 1 -> 7 0.70590 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 22.1757 eV 55.91 nm f=0.0000 =0.000 1 -> 8 0.61407 1 -> 9 0.35006 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 22.1757 eV 55.91 nm f=0.0000 =0.000 1 -> 8 -0.35006 1 -> 9 0.61407 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 30.3383 eV 40.87 nm f=0.0131 =0.000 1 -> 10 0.70553 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.3068 eV 35.12 nm f=0.0000 =0.000 1 -> 11 0.70575 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.273893172892 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:31:51 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.14740605D+02 Leave Link 801 at Fri Dec 4 12:31:51 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275809 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2412426435D-01 E2= -0.3946206396D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1011990249D+01 E2 = -0.3946206396D-01 EUMP2 = -0.10630683043739D+01 Leave Link 804 at Fri Dec 4 12:31:52 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.95199326D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 6.1755866D-02 conv= 1.00D-06. RLE energy= -0.0504529202 E3= -0.95643788D-02 EUMP3= -0.10726326831D+01 E4(DQ)= -0.41728122D-02 UMP4(DQ)= -0.10768054954D+01 E4(SDQ)= -0.47542902D-02 UMP4(SDQ)= -0.10773869733D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.48058638E-01 E(Corr)= -1.0716648787 NORM(A)= 0.10249276D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.6960302D-02 conv= 1.00D-06. RLE energy= -0.0576502781 DE(Corr)= -0.54168021E-01 E(CORR)= -1.0777742614 Delta=-6.11D-03 NORM(A)= 0.10361809D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.7204832D-03 conv= 1.00D-06. RLE energy= -0.0578114105 DE(Corr)= -0.57493272E-01 E(CORR)= -1.0810995122 Delta=-3.33D-03 NORM(A)= 0.10374603D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.9017463D-04 conv= 1.00D-06. RLE energy= -0.0579651876 DE(Corr)= -0.57880995E-01 E(CORR)= -1.0814872355 Delta=-3.88D-04 NORM(A)= 0.10378049D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0767842D-04 conv= 1.00D-06. RLE energy= -0.0579487588 DE(Corr)= -0.57955585E-01 E(CORR)= -1.0815618256 Delta=-7.46D-05 NORM(A)= 0.10377841D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7044849D-05 conv= 1.00D-06. RLE energy= -0.0579491163 DE(Corr)= -0.57949078E-01 E(CORR)= -1.0815553188 Delta= 6.51D-06 NORM(A)= 0.10377855D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.4931227D-06 conv= 1.00D-06. RLE energy= -0.0579493613 DE(Corr)= -0.57949212E-01 E(CORR)= -1.0815554522 Delta=-1.33D-07 NORM(A)= 0.10377861D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.5908495D-07 conv= 1.00D-06. RLE energy= -0.0579493065 DE(Corr)= -0.57949321E-01 E(CORR)= -1.0815555619 Delta=-1.10D-07 NORM(A)= 0.10377860D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2099182D-07 conv= 1.00D-06. RLE energy= -0.0579492941 DE(Corr)= -0.57949300E-01 E(CORR)= -1.0815555400 Delta= 2.19D-08 NORM(A)= 0.10377860D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7332125D-08 conv= 1.00D-06. RLE energy= -0.0579492950 DE(Corr)= -0.57949295E-01 E(CORR)= -1.0815555354 Delta= 4.61D-09 NORM(A)= 0.10377860D+01 CI/CC converged in 10 iterations to DelEn= 4.61D-09 Conv= 1.00D-08 ErrA1= 1.73D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.194699D+00 ABAB 1 1 2 4 0.105631D+00 ABAB 1 1 4 2 0.105631D+00 Largest amplitude= 1.95D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.290987022829 Root 2 = 14.677721512788 Root 3 = 17.444127409240 Root 4 = 18.113881113260 Root 5 = 18.113881113260 Root 6 = 22.627087381129 Root 7 = 23.704420189988 Root 8 = 23.704420189988 Root 9 = 31.887455884938 Root 10 = 36.858823967910 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.18D-01 Max= 1.15D-01 Root I= 2 Norm= 3.30D-01 Max= 1.11D-01 Root I= 3 Norm= 4.68D-01 Max= 8.87D-02 Root I= 4 Norm= 3.45D-01 Max= 6.72D-02 Root I= 5 Norm= 3.45D-01 Max= 7.04D-02 Root I= 6 Norm= 3.86D-01 Max= 1.26D-01 Root I= 7 Norm= 3.60D-01 Max= 1.18D-01 Root I= 8 Norm= 3.60D-01 Max= 1.09D-01 Root I= 9 Norm= 3.66D-01 Max= 1.01D-01 Root I= 10 Norm= 4.69D-01 Max= 1.02D-01 Root I= 11 Norm= 9.70D-01 Max= 8.87D-01 Root I= 12 Norm= 9.70D-01 Max= 8.84D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 9.162568898326 Root 2 = 13.478714249015 Root 3 = 15.858374364679 Root 4 = 16.476519080870 Root 5 = 17.053981682506 Root 6 = 17.053981682506 Root 7 = 20.650083936359 Root 8 = 20.650083936359 Root 9 = 22.967911791450 Root 10 = 25.076702969699 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.31D-01 Max= 2.04D-02 Root I= 2 Norm= 2.34D-01 Max= 3.28D-02 Root I= 3 Norm= 1.90D-01 Max= 3.21D-02 Root I= 4 Norm= 4.46D-01 Max= 1.28D-01 Root I= 5 Norm= 1.33D-01 Max= 1.80D-02 Root I= 6 Norm= 1.33D-01 Max= 1.86D-02 Root I= 7 Norm= 1.86D-01 Max= 1.03D-01 Root I= 8 Norm= 1.86D-01 Max= 1.06D-01 Root I= 9 Norm= 2.99D-01 Max= 6.92D-02 Root I= 10 Norm= 6.50D-01 Max= 1.84D-01 Root I= 11 Norm= 8.04D-01 Max= 4.70D-01 Root I= 12 Norm= 8.04D-01 Max= 4.39D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 9.108230418140 Root 2 = 12.902658497364 Root 3 = 14.325108618706 Root 4 = 15.615729477178 Root 5 = 16.933709122281 Root 6 = 16.933709122281 Root 7 = 20.017454119644 Root 8 = 20.017454119644 Root 9 = 21.211012777436 Root 10 = 22.196412946782 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 2.61D-02 Max= 3.72D-03 Root I= 2 Norm= 1.10D-01 Max= 1.84D-02 Root I= 3 Norm= 1.13D-01 Max= 2.35D-02 Root I= 4 Norm= 5.36D-02 Max= 9.47D-03 Root I= 5 Norm= 4.12D-02 Max= 4.73D-03 Root I= 6 Norm= 4.37D-02 Max= 4.74D-03 Root I= 7 Norm= 5.43D-02 Max= 1.96D-02 Root I= 8 Norm= 5.43D-02 Max= 1.93D-02 Root I= 9 Norm= 1.02D-01 Max= 1.40D-02 Root I= 10 Norm= 1.59D-01 Max= 3.21D-02 Root I= 11 Norm= 7.61D-01 Max= 3.35D-01 Root I= 12 Norm= 7.61D-01 Max= 3.43D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 9.107654039481 Root 2 = 12.852897020011 Root 3 = 14.244209435866 Root 4 = 15.606363687044 Root 5 = 16.929398388675 Root 6 = 16.929398388675 Root 7 = 19.995889881438 Root 8 = 19.995889881438 Root 9 = 21.123995541149 Root 10 = 21.989939097939 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.54D-03 Max= 6.07D-04 Root I= 2 Norm= 2.27D-02 Max= 4.82D-03 Root I= 3 Norm= 2.13D-02 Max= 4.98D-03 Root I= 4 Norm= 1.02D-02 Max= 2.28D-03 Root I= 5 Norm= 6.99D-03 Max= 1.31D-03 Root I= 6 Norm= 7.00D-03 Max= 1.30D-03 Root I= 7 Norm= 1.13D-02 Max= 3.05D-03 Root I= 8 Norm= 1.13D-02 Max= 3.39D-03 Root I= 9 Norm= 2.30D-02 Max= 3.99D-03 Root I= 10 Norm= 6.16D-02 Max= 9.60D-03 Root I= 11 Norm= 7.66D-01 Max= 4.37D-01 Root I= 12 Norm= 7.66D-01 Max= 4.14D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 9.107616852975 Root 2 = 12.852868851229 Root 3 = 14.241050697921 Root 4 = 15.605939831542 Root 5 = 16.928976118709 Root 6 = 16.928976118709 Root 7 = 19.993035244211 Root 8 = 19.993035244211 Root 9 = 21.116867647049 Root 10 = 21.967123763717 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.72D-04 Max= 7.43D-05 Root I= 2 Norm= 3.46D-03 Max= 4.84D-04 Root I= 3 Norm= 3.38D-03 Max= 5.04D-04 Root I= 4 Norm= 1.48D-03 Max= 2.85D-04 Root I= 5 Norm= 1.45D-03 Max= 1.55D-04 Root I= 6 Norm= 1.49D-03 Max= 1.98D-04 Root I= 7 Norm= 2.68D-03 Max= 5.21D-04 Root I= 8 Norm= 2.68D-03 Max= 4.87D-04 Root I= 9 Norm= 4.35D-03 Max= 7.30D-04 Root I= 10 Norm= 1.42D-02 Max= 2.43D-03 Root I= 11 Norm= 8.93D-01 Max= 3.86D-01 Root I= 12 Norm= 8.93D-01 Max= 5.14D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 9.107601810344 Root 2 = 12.853052797906 Root 3 = 14.240984717027 Root 4 = 15.605998949215 Root 5 = 16.929000609191 Root 6 = 16.929000609191 Root 7 = 19.992548002778 Root 8 = 19.992548002778 Root 9 = 21.116235291072 Root 10 = 21.965258664794 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 7.95D-05 Max= 1.14D-05 Root I= 2 Norm= 5.07D-04 Max= 7.97D-05 Root I= 3 Norm= 5.03D-04 Max= 1.17D-04 Root I= 4 Norm= 2.01D-04 Max= 3.12D-05 Root I= 5 Norm= 3.46D-04 Max= 4.77D-05 Root I= 6 Norm= 3.23D-04 Max= 4.50D-05 Root I= 7 Norm= 4.85D-04 Max= 7.80D-05 Root I= 8 Norm= 4.85D-04 Max= 8.18D-05 Root I= 9 Norm= 7.94D-04 Max= 1.53D-04 Root I= 10 Norm= 3.32D-03 Max= 5.50D-04 Root I= 11 Norm= 8.90D-01 Max= 5.03D-01 Root I= 12 Norm= 8.90D-01 Max= 4.18D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 9.107597280573 Root 2 = 12.853076043963 Root 3 = 14.240993268361 Root 4 = 15.605991876217 Root 5 = 16.929018730015 Root 6 = 16.929018730031 Root 7 = 19.992567781966 Root 8 = 19.992567781966 Root 9 = 21.116065087489 Root 10 = 21.965240226070 Norms of the Right Residuals Root I= 1 Norm= 1.08D-05 Max= 1.85D-06 Root I= 2 Norm= 9.18D-05 Max= 1.39D-05 Root I= 3 Norm= 9.41D-05 Max= 1.95D-05 Root I= 4 Norm= 2.24D-05 Max= 2.85D-06 Root I= 5 Norm= 1.44D-04 Max= 1.87D-05 Root I= 6 Norm= 1.43D-04 Max= 2.08D-05 Root I= 7 Norm= 4.43D-05 Max= 9.30D-06 Root I= 8 Norm= 4.43D-05 Max= 9.77D-06 Root I= 9 Norm= 1.15D-04 Max= 1.65D-05 Root I= 10 Norm= 8.70D-04 Max= 1.29D-04 New vectors created: 10 Right Eigenvector. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 82, NNew= 10 Right eigenvalues (eV) at iteration 8 Root 1 = 9.107596879229 Root 2 = 12.853084020899 Root 3 = 14.241002214355 Root 4 = 15.605990811285 Root 5 = 16.929022915230 Root 6 = 16.929022915834 Root 7 = 19.992564983321 Root 8 = 19.992564983321 Root 9 = 21.116048203837 Root 10 = 21.965229929234 Norms of the Right Residuals Root I= 1 Norm= 1.44D-06 Max= 3.50D-07 Root I= 2 Norm= 1.74D-05 Max= 3.74D-06 Root I= 3 Norm= 1.79D-05 Max= 3.51D-06 Root I= 4 Norm= 2.69D-06 Max= 4.39D-07 Root I= 5 Norm= 1.19D-05 Max= 1.20D-06 Root I= 6 Norm= 1.19D-05 Max= 1.13D-06 Root I= 7 Norm= 5.40D-06 Max= 1.10D-06 Root I= 8 Norm= 5.40D-06 Max= 9.72D-07 Root I= 9 Norm= 1.48D-05 Max= 2.23D-06 Root I= 10 Norm= 2.12D-04 Max= 2.74D-05 New vectors created: 8 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 100, NOld= 92, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 9.107596864482 Root 2 = 12.853084763485 Root 3 = 14.241003529376 Root 4 = 15.605990620514 Root 5 = 16.929023835815 Root 6 = 16.929023835815 Root 7 = 19.992564919108 Root 8 = 19.992564919541 Root 9 = 21.116045847244 Root 10 = 21.965223976199 Norms of the Right Residuals Root I= 1 Norm= 1.08D-06 Max= 2.77D-07 Root I= 2 Norm= 2.31D-06 Max= 5.99D-07 Root I= 3 Norm= 2.24D-06 Max= 4.68D-07 Root I= 4 Norm= 1.63D-06 Max= 2.36D-07 Root I= 5 Norm= 1.72D-06 Max= 1.86D-07 Root I= 6 Norm= 1.66D-06 Max= 1.80D-07 Root I= 7 Norm= 7.74D-07 Max= 1.19D-07 Root I= 8 Norm= 7.65D-07 Max= 1.22D-07 Root I= 9 Norm= 2.32D-06 Max= 2.88D-07 Root I= 10 Norm= 4.62D-05 Max= 7.56D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 105, NOld= 100, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 9.107596864482 Root 2 = 12.853084792857 Root 3 = 14.241003522295 Root 4 = 15.605990620514 Root 5 = 16.929023967778 Root 6 = 16.929023968243 Root 7 = 19.992564963619 Root 8 = 19.992564964186 Root 9 = 21.116045847244 Root 10 = 21.965223478478 Norms of the Right Residuals Root I= 1 Norm= 1.08D-06 Max= 2.77D-07 Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 Root I= 3 Norm= 2.25D-06 Max= 5.17D-07 Root I= 4 Norm= 1.63D-06 Max= 2.36D-07 Root I= 5 Norm= 3.16D-07 Max= 3.82D-08 Root I= 6 Norm= 3.11D-07 Max= 3.90D-08 Root I= 7 Norm= 2.26D-07 Max= 3.54D-08 Root I= 8 Norm= 2.19D-07 Max= 3.23D-08 Root I= 9 Norm= 2.32D-06 Max= 2.88D-07 Root I= 10 Norm= 6.74D-06 Max= 1.20D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 109, NOld= 105, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.107596864482 Root 2 = 12.853084792857 Root 3 = 14.241003522295 Root 4 = 15.605990620514 Root 5 = 16.929024004704 Root 6 = 16.929024004704 Root 7 = 19.992564967650 Root 8 = 19.992564970003 Root 9 = 21.116045847244 Root 10 = 21.965223478477 Norms of the Right Residuals Root I= 1 Norm= 1.08D-06 Max= 2.77D-07 Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 Root I= 3 Norm= 2.25D-06 Max= 5.17D-07 Root I= 4 Norm= 1.63D-06 Max= 2.36D-07 Root I= 5 Norm= 1.90D-07 Max= 2.40D-08 Root I= 6 Norm= 1.96D-07 Max= 2.67D-08 Root I= 7 Norm= 1.76D-07 Max= 3.60D-08 Root I= 8 Norm= 1.70D-07 Max= 2.93D-08 Root I= 9 Norm= 2.32D-06 Max= 2.88D-07 Root I= 10 Norm= 6.74D-06 Max= 1.20D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 113, NOld= 109, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 9.107596864482 Root 2 = 12.853084792857 Root 3 = 14.241003522295 Root 4 = 15.605990620514 Root 5 = 16.929024007607 Root 6 = 16.929024007978 Root 7 = 19.992564969951 Root 8 = 19.992564971835 Root 9 = 21.116045847244 Root 10 = 21.965223478477 Norms of the Right Residuals Root I= 1 Norm= 1.08D-06 Max= 2.77D-07 Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 Root I= 3 Norm= 2.25D-06 Max= 5.17D-07 Root I= 4 Norm= 1.63D-06 Max= 2.36D-07 Root I= 5 Norm= 1.79D-07 Max= 2.71D-08 Root I= 6 Norm= 1.82D-07 Max= 2.34D-08 Root I= 7 Norm= 1.61D-07 Max= 3.00D-08 Root I= 8 Norm= 1.64D-07 Max= 3.05D-08 Root I= 9 Norm= 2.32D-06 Max= 2.88D-07 Root I= 10 Norm= 6.74D-06 Max= 1.20D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 113, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 9.107596864482 Root 2 = 12.853084792857 Root 3 = 14.241003522295 Root 4 = 15.605990620514 Root 5 = 16.929024008176 Root 6 = 16.929024008176 Root 7 = 19.992564969884 Root 8 = 19.992564971696 Root 9 = 21.116045847245 Root 10 = 21.965223478477 Norms of the Right Residuals Root I= 1 Norm= 1.08D-06 Max= 2.77D-07 Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 Root I= 3 Norm= 2.25D-06 Max= 5.17D-07 Root I= 4 Norm= 1.63D-06 Max= 2.36D-07 Root I= 5 Norm= 1.62D-07 Max= 2.63D-08 Root I= 6 Norm= 1.67D-07 Max= 2.63D-08 Root I= 7 Norm= 1.60D-07 Max= 2.98D-08 Root I= 8 Norm= 1.62D-07 Max= 2.99D-08 Root I= 9 Norm= 2.32D-06 Max= 2.88D-07 Root I= 10 Norm= 6.74D-06 Max= 1.20D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.334698040760 9.107596864482 136.132713587182 2 0.472342195412 12.853084792857 96.462592085991 3 0.523347272425 14.241003522295 87.061412033142 4 0.573509627461 15.605990620514 79.446534703811 5 0.622130211935 16.929024008176 73.237646471599 6 0.622130211935 16.929024008176 73.237646471599 7 0.734713275605 19.992564969884 62.015147995649 8 0.734713275672 19.992564971696 62.015147990029 9 0.776000439945 21.116045847245 58.715627177035 10 0.807207145035 21.965223478477 56.445675439399 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.1076 eV 136.13 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.692363 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.692363 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 0.101257 1 1 1 1 7 1 2 1 0.101257 ---------------------------------------------- Excited State 2: Singlet-A 12.8531 eV 96.46 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.487329 1 1 7 1 -0.127717 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.487329 1 1 7 1 -0.127717 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.578176 1 1 1 1 2 1 4 1 -0.238495 1 1 1 1 3 1 3 1 -0.114648 1 1 1 1 4 1 2 1 -0.238495 ---------------------------------------------- Excited State 3: Singlet-A 14.2410 eV 87.06 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.462632 1 1 7 1 -0.144298 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.462632 1 1 7 1 -0.144298 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.696717 1 1 1 1 2 1 4 1 -0.105047 1 1 1 1 4 1 2 1 -0.105047 ---------------------------------------------- Excited State 4: Singlet-A 15.6060 eV 79.45 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.635656 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.635656 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.276461 1 1 1 1 3 1 2 1 0.276461 ---------------------------------------------- Excited State 5: Singlet-A 16.9290 eV 73.24 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.659498 1 1 6 1 -0.195730 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.659498 1 1 6 1 -0.195730 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 -0.106353 1 1 1 1 9 1 2 1 -0.106353 ---------------------------------------------- Excited State 6: Singlet-A 16.9290 eV 73.24 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.117974 1 1 6 1 -0.677739 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.117974 1 1 6 1 -0.677739 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.112116 1 1 1 1 8 1 2 1 -0.112116 ---------------------------------------------- Excited State 7: Singlet-A 19.9926 eV 62.02 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.488663 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.488663 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.426148 1 1 1 1 2 1 6 1 -0.177975 1 1 1 1 4 1 5 1 0.162954 1 1 1 1 5 1 2 1 -0.426148 1 1 1 1 5 1 4 1 0.162954 1 1 1 1 6 1 2 1 -0.177975 ---------------------------------------------- Excited State 8: Singlet-A 19.9926 eV 62.02 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.488834 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.488834 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.177236 1 1 1 1 2 1 6 1 0.426456 1 1 1 1 4 1 6 1 -0.163071 1 1 1 1 5 1 2 1 -0.177236 1 1 1 1 6 1 2 1 0.426456 1 1 1 1 6 1 4 1 -0.163071 ---------------------------------------------- Excited State 9: Singlet-A 21.1160 eV 58.72 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.278777 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.278777 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.563997 1 1 1 1 3 1 2 1 -0.563997 1 1 1 1 3 1 4 1 0.276813 1 1 1 1 4 1 3 1 0.276813 ---------------------------------------------- Excited State 10: Singlet-A 21.9652 eV 56.45 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.617701 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.617701 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.336548 1 1 1 1 2 1 4 1 -0.129557 1 1 1 1 4 1 2 1 -0.129557 1 1 1 1 4 1 4 1 0.195878 Total Energy, E(EOM-CCSD) = -0.274348390396 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:32:38 2020, MaxMem= 33554432 cpu: 7.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 19 2.740103 Leave Link 108 at Fri Dec 4 12:32:39 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.450000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.450000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 477.0084188 477.0084188 Leave Link 202 at Fri Dec 4 12:32:39 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3649497990 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:32:39 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 8.19D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:32:39 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:32:39 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:32:39 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.08071788792033 Leave Link 401 at Fri Dec 4 12:32:40 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071905. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.01401530149529 DIIS: error= 3.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.01401530149529 IErMin= 1 ErrMin= 3.06D-03 ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-05 BMatP= 5.88D-05 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.784 Goal= None Shift= 0.000 GapD= 1.784 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.68D-05 MaxDP=1.56D-03 OVMax= 5.65D-03 Cycle 2 Pass 1 IDiag 1: E= -1.01409339318230 Delta-E= -0.000078091687 Rises=F Damp=F DIIS: error= 4.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.01409339318230 IErMin= 2 ErrMin= 4.74D-04 ErrMax= 4.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 5.88D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.74D-03 Coeff-Com: -0.131D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.130D+00 0.113D+01 Gap= 0.483 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=5.71D-04 DE=-7.81D-05 OVMax= 1.37D-03 Cycle 3 Pass 1 IDiag 1: E= -1.01409643658777 Delta-E= -0.000003043405 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.01409643658777 IErMin= 3 ErrMin= 3.38D-05 ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-01-0.247D+00 0.122D+01 Coeff: 0.240D-01-0.247D+00 0.122D+01 Gap= 0.483 Goal= None Shift= 0.000 RMSDP=6.09D-06 MaxDP=1.63D-04 DE=-3.04D-06 OVMax= 2.18D-04 Cycle 4 Pass 1 IDiag 1: E= -1.01409649673519 Delta-E= -0.000000060147 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.01409649673519 IErMin= 4 ErrMin= 3.62D-06 ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.345D-01-0.222D+00 0.119D+01 Coeff: -0.302D-02 0.345D-01-0.222D+00 0.119D+01 Gap= 0.483 Goal= None Shift= 0.000 RMSDP=7.52D-07 MaxDP=2.16D-05 DE=-6.01D-08 OVMax= 1.75D-05 Cycle 5 Pass 1 IDiag 1: E= -1.01409649713289 Delta-E= -0.000000000398 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.01409649713289 IErMin= 5 ErrMin= 1.66D-07 ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.291D-02 0.203D-01-0.139D+00 0.112D+01 Coeff: 0.241D-03-0.291D-02 0.203D-01-0.139D+00 0.112D+01 Gap= 0.483 Goal= None Shift= 0.000 RMSDP=3.62D-08 MaxDP=1.02D-06 DE=-3.98D-10 OVMax= 5.92D-07 Cycle 6 Pass 1 IDiag 1: E= -1.01409649713347 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.14D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.01409649713347 IErMin= 6 ErrMin= 7.14D-09 ErrMax= 7.14D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-16 BMatP= 2.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-04 0.226D-03-0.163D-02 0.120D-01-0.120D+00 0.111D+01 Coeff: -0.186D-04 0.226D-03-0.163D-02 0.120D-01-0.120D+00 0.111D+01 Gap= 0.483 Goal= None Shift= 0.000 RMSDP=1.20D-09 MaxDP=1.76D-08 DE=-5.74D-13 OVMax= 2.69D-08 SCF Done: E(RHF) = -1.01409649713 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.3659 KE= 7.424561163558D-01 PE=-2.605882514118D+00 EE= 4.843801016008D-01 Leave Link 502 at Fri Dec 4 12:32:40 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.14003372D+02 Leave Link 801 at Fri Dec 4 12:32:40 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 8.459967908343216 Root 2 : 13.098917922066610 Root 3 : 15.539576557176150 Root 4 : 16.485059113906770 Root 5 : 16.485059113906820 Root 6 : 20.660776706307490 Root 7 : 21.866135064944430 Root 8 : 21.866135064944430 Root 9 : 29.919761515242860 Root 10 : 35.280781801845790 Root 11 : 36.897785430162510 Root 12 : 48.210208329318380 Root 13 : 49.663760797959220 Root 14 : 49.663760797959330 Root 15 : 54.873609894206590 Root 16 : 54.873609894206710 Root 17 : 55.623978496195310 Root 18 : 55.623978496195480 Root 19 : 55.848610680322820 Root 20 : 55.848610680322990 Root 21 : 62.245597756655700 Root 22 : 62.245597756655920 Root 23 : 64.881784226941330 Root 24 : 72.306375246692510 Root 25 : 76.287999935304190 Root 26 : 76.287999935304260 Root 27 : 84.729400698744810 Root 28 : 85.894690693145920 Root 29 : 102.754136703149800 Root 30 : 120.928798390994400 Root 31 : 120.928798390998500 Root 32 : 123.193372813922100 Root 33 : 124.093892922913700 Root 34 : 124.093892922916400 Root 35 : 133.822258161670600 Root 36 : 153.392248329097300 Root 37 : 153.392248329098400 Root 38 : 157.335372485534400 Root 39 : 157.335372485535300 Root 40 : 162.960374170922600 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.086993517368979 Root 5 not converged, maximum delta is 0.086993517368979 Root 6 has converged. Root 7 not converged, maximum delta is 0.441644582066382 Root 8 not converged, maximum delta is 0.441644582066382 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 8.459922684984495 Change is -0.000045223358722 Root 2 : 13.098878348770500 Change is -0.000039573296109 Root 3 : 15.539485005104410 Change is -0.000091552071738 Root 4 : 16.485045391391280 Change is -0.000013722515492 Root 5 : 16.485045391391370 Change is -0.000013722515453 Root 6 : 20.660753226190120 Change is -0.000023480117369 Root 7 : 21.866121798717420 Change is -0.000013266227014 Root 8 : 21.866121798717530 Change is -0.000013266226900 Root 9 : 29.919727223111130 Change is -0.000034292131730 Root 10 : 35.280647524021940 Change is -0.000134277823846 Root 11 : 36.897652950561190 Change is -0.000132479601322 Root 12 : 48.210040107777370 Change is -0.000168221541015 Root 13 : 49.663553188952630 Change is -0.000207609006590 Root 14 : 49.663553188952750 Change is -0.000207609006572 Root 15 : 54.873425228257620 Change is -0.000184665948970 Root 16 : 54.873425228257870 Change is -0.000184665948849 Root 17 : 55.623876817307670 Change is -0.000101678887814 Root 18 : 55.623876817307750 Change is -0.000101678887561 Root 19 : 55.848485082900120 Change is -0.000125597422703 Root 20 : 55.848485082900190 Change is -0.000125597422800 Root 21 : 62.245312691950180 Change is -0.000285064705522 Root 22 : 62.245312691950600 Change is -0.000285064705317 Root 23 : 64.881682022810790 Change is -0.000102204130537 Root 24 : 72.306245137760160 Change is -0.000130108932361 Root 25 : 76.287690190369300 Change is -0.000309744934890 Root 26 : 76.287690190369330 Change is -0.000309744934926 Root 27 : 84.728508453664490 Change is -0.000892245080322 Root 28 : 85.893960510350570 Change is -0.000730182795340 Root 29 : 102.753592456574200 Change is -0.000544246575544 Root 30 : 120.928095165970700 Change is -0.000703225023733 Root 31 : 120.928095165974700 Change is -0.000703225023829 Root 32 : 123.192747792573700 Change is -0.000625021348386 Root 33 : 124.093188674773700 Change is -0.000704248139948 Root 34 : 124.093188674776200 Change is -0.000704248140214 Root 35 : 133.821583678931200 Change is -0.000674482739418 Root 36 : 153.392182705811200 Change is -0.000065623286027 Root 37 : 153.392182705812300 Change is -0.000065623286075 Root 38 : 157.335363490639300 Change is -0.000008994895083 Root 39 : 157.335363490640300 Change is -0.000008994894986 Root 40 : 162.960163990034100 Change is -0.000210180888440 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.1113 4.4577 0.9239 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.4280 0.1832 0.0697 4 -0.5018 1.3308 0.0000 2.0228 0.8169 5 1.3308 0.5018 0.0000 2.0228 0.8169 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.1490 0.0222 0.0163 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4257 0.1812 0.3886 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0856 0.0073 0.0085 4 0.2286 -0.6063 0.0000 0.4198 0.4620 5 -0.6063 -0.2286 0.0000 0.4198 0.4620 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.1956 0.0383 0.0232 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.8306 0.3132 0.0000 5 0.3132 -0.8306 0.0000 6 0.0000 0.0000 0.0000 7 -0.0407 0.5197 0.0000 8 -0.5197 -0.0407 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1665 0.0000 0.0000 0.0000 2 -0.8525 -0.8525 -0.7078 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2345 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.3132 -0.8306 5 0.0000 0.0000 0.0000 0.0000 -0.8306 -0.3132 6 -0.3394 -0.3394 1.9568 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 1.3337 0.1045 8 0.0000 0.0000 0.0000 0.0000 -0.1045 1.3337 9 0.0000 0.0000 -0.5361 0.0000 0.0000 0.0000 10 0.3910 0.3910 0.0368 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 294.7625 -294.7678 0.0000 -0.0018 5 -294.7678 294.7625 0.0000 -0.0018 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8988 0.8988 0.5992 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0366 0.0366 0.0244 4 -0.1147 -0.8068 0.0000 0.9215 0.6143 5 -0.8068 -0.1147 0.0000 0.9215 0.6143 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0291 0.0291 0.0194 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 8.4599 eV 146.55 nm f=0.9239 =0.000 1 -> 2 0.70546 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 13.0989 eV 94.65 nm f=0.0000 =0.000 1 -> 3 0.70690 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 15.5395 eV 79.79 nm f=0.0697 =0.000 1 -> 4 0.70529 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 16.4850 eV 75.21 nm f=0.8169 =0.000 1 -> 5 0.68508 1 -> 6 0.17484 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 16.4850 eV 75.21 nm f=0.8169 =0.000 1 -> 5 -0.17484 1 -> 6 0.68508 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 20.6608 eV 60.01 nm f=0.0000 =0.000 1 -> 7 0.70597 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 21.8661 eV 56.70 nm f=0.0000 =0.000 1 -> 8 -0.10003 1 -> 9 0.69975 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 21.8661 eV 56.70 nm f=0.0000 =0.000 1 -> 8 0.69975 1 -> 9 0.10003 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 29.9197 eV 41.44 nm f=0.0163 =0.000 1 -> 10 0.70549 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.2806 eV 35.14 nm f=0.0000 =0.000 1 -> 11 0.70580 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.282443498955 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:32:42 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.14003372D+02 Leave Link 801 at Fri Dec 4 12:32:42 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275809 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2584171648D-01 E2= -0.4029166805D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1012838445D+01 E2 = -0.4029166805D-01 EUMP2 = -0.10543881651799D+01 Leave Link 804 at Fri Dec 4 12:32:42 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.10412059D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 6.5718181D-02 conv= 1.00D-06. RLE energy= -0.0519629996 E3= -0.10109128D-01 EUMP3= -0.10644972935D+01 E4(DQ)= -0.45266266D-02 UMP4(DQ)= -0.10690239201D+01 E4(SDQ)= -0.51846557D-02 UMP4(SDQ)= -0.10696819491D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.49341530E-01 E(Corr)= -1.0634380269 NORM(A)= 0.10273536D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.9351224D-02 conv= 1.00D-06. RLE energy= -0.0599802833 DE(Corr)= -0.56015590E-01 E(CORR)= -1.0701120872 Delta=-6.67D-03 NORM(A)= 0.10406582D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.9541262D-03 conv= 1.00D-06. RLE energy= -0.0601106412 DE(Corr)= -0.59782706E-01 E(CORR)= -1.0738792035 Delta=-3.77D-03 NORM(A)= 0.10420522D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.8464701D-04 conv= 1.00D-06. RLE energy= -0.0602978973 DE(Corr)= -0.60194848E-01 E(CORR)= -1.0742913453 Delta=-4.12D-04 NORM(A)= 0.10424861D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2031267D-04 conv= 1.00D-06. RLE energy= -0.0602772927 DE(Corr)= -0.60286230E-01 E(CORR)= -1.0743827274 Delta=-9.14D-05 NORM(A)= 0.10424568D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9608620D-05 conv= 1.00D-06. RLE energy= -0.0602778577 DE(Corr)= -0.60277749E-01 E(CORR)= -1.0743742463 Delta= 8.48D-06 NORM(A)= 0.10424590D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.1154495D-06 conv= 1.00D-06. RLE energy= -0.0602781965 DE(Corr)= -0.60277997E-01 E(CORR)= -1.0743744939 Delta=-2.48D-07 NORM(A)= 0.10424597D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.9014767D-07 conv= 1.00D-06. RLE energy= -0.0602781135 DE(Corr)= -0.60278141E-01 E(CORR)= -1.0743746384 Delta=-1.44D-07 NORM(A)= 0.10424596D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3093072D-07 conv= 1.00D-06. RLE energy= -0.0602781035 DE(Corr)= -0.60278108E-01 E(CORR)= -1.0743746053 Delta= 3.31D-08 NORM(A)= 0.10424596D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9043520D-08 conv= 1.00D-06. RLE energy= -0.0602781048 DE(Corr)= -0.60278105E-01 E(CORR)= -1.0743746017 Delta= 3.59D-09 NORM(A)= 0.10424596D+01 CI/CC converged in 10 iterations to DelEn= 3.59D-09 Conv= 1.00D-08 ErrA1= 1.90D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.214437D+00 ABAB 1 1 2 4 0.109384D+00 ABAB 1 1 4 2 0.109384D+00 Largest amplitude= 2.14D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.119796312486 Root 2 = 14.628446751759 Root 3 = 17.223914574045 Root 4 = 18.039646149303 Root 5 = 18.039646149303 Root 6 = 22.277805465821 Root 7 = 23.456539640147 Root 8 = 23.456539640147 Root 9 = 31.532336043593 Root 10 = 36.898414468578 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.22D-01 Max= 1.16D-01 Root I= 2 Norm= 3.30D-01 Max= 1.06D-01 Root I= 3 Norm= 4.66D-01 Max= 9.11D-02 Root I= 4 Norm= 3.91D-01 Max= 1.01D-01 Root I= 5 Norm= 3.91D-01 Max= 1.01D-01 Root I= 6 Norm= 3.87D-01 Max= 1.29D-01 Root I= 7 Norm= 3.91D-01 Max= 1.27D-01 Root I= 8 Norm= 3.91D-01 Max= 1.20D-01 Root I= 9 Norm= 3.67D-01 Max= 1.04D-01 Root I= 10 Norm= 4.73D-01 Max= 1.06D-01 Root I= 11 Norm= 8.56D-01 Max= 5.52D-01 Root I= 12 Norm= 8.56D-01 Max= 7.60D-01 Root I= 13 Norm= 1.04D+00 Max= 9.56D-01 Root I= 14 Norm= 1.04D+00 Max= 6.88D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Renormalizing I= 5 Err= 1.42D-06 Renormalizing I= 6 Err= 1.42D-06 Right eigenvalues (eV) at iteration 2 Root 1 = 8.979573978299 Root 2 = 13.337600427209 Root 3 = 15.549415053807 Root 4 = 15.706379043885 Root 5 = 16.908423497421 Root 6 = 16.908423497421 Root 7 = 20.242981831398 Root 8 = 20.242981831398 Root 9 = 22.283841614519 Root 10 = 24.402427485566 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.35D-01 Max= 1.96D-02 Root I= 2 Norm= 2.76D-01 Max= 4.37D-02 Root I= 3 Norm= 1.82D-01 Max= 3.55D-02 Root I= 4 Norm= 4.24D-01 Max= 1.21D-01 Root I= 5 Norm= 1.01D-01 Max= 3.13D-02 Root I= 6 Norm= 1.01D-01 Max= 3.08D-02 Root I= 7 Norm= 1.84D-01 Max= 1.01D-01 Root I= 8 Norm= 1.84D-01 Max= 9.64D-02 Root I= 9 Norm= 2.42D-01 Max= 7.31D-02 Root I= 10 Norm= 6.16D-01 Max= 1.73D-01 Root I= 11 Norm= 7.33D-01 Max= 6.07D-01 Root I= 12 Norm= 7.33D-01 Max= 6.55D-01 Root I= 13 Norm= 7.90D-01 Max= 4.48D-01 Root I= 14 Norm= 7.90D-01 Max= 4.18D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 8.922310718061 Root 2 = 12.492454370721 Root 3 = 14.036795185277 Root 4 = 15.307281608964 Root 5 = 16.834460166358 Root 6 = 16.834460166358 Root 7 = 19.620583459779 Root 8 = 19.620583459779 Root 9 = 20.807217141011 Root 10 = 21.824758335377 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.80D-02 Max= 3.87D-03 Root I= 2 Norm= 1.16D-01 Max= 1.90D-02 Root I= 3 Norm= 9.49D-02 Max= 1.98D-02 Root I= 4 Norm= 4.40D-02 Max= 8.05D-03 Root I= 5 Norm= 2.05D-02 Max= 6.06D-03 Root I= 6 Norm= 2.05D-02 Max= 6.41D-03 Root I= 7 Norm= 5.24D-02 Max= 1.84D-02 Root I= 8 Norm= 5.24D-02 Max= 1.81D-02 Root I= 9 Norm= 7.64D-02 Max= 1.46D-02 Root I= 10 Norm= 1.61D-01 Max= 3.21D-02 Root I= 11 Norm= 6.28D-01 Max= 5.40D-01 Root I= 12 Norm= 6.28D-01 Max= 4.88D-01 Root I= 13 Norm= 7.45D-01 Max= 3.71D-01 Root I= 14 Norm= 7.45D-01 Max= 3.58D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 8.921826567923 Root 2 = 12.427575329164 Root 3 = 13.984587882865 Root 4 = 15.298214325492 Root 5 = 16.833544512010 Root 6 = 16.833544512010 Root 7 = 19.600126870486 Root 8 = 19.600126870486 Root 9 = 20.735313159840 Root 10 = 21.609324685556 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.16D-03 Max= 6.85D-04 Root I= 2 Norm= 2.23D-02 Max= 4.59D-03 Root I= 3 Norm= 1.73D-02 Max= 3.79D-03 Root I= 4 Norm= 8.66D-03 Max= 1.77D-03 Root I= 5 Norm= 3.86D-03 Max= 8.14D-04 Root I= 6 Norm= 3.86D-03 Max= 8.87D-04 Root I= 7 Norm= 1.26D-02 Max= 3.76D-03 Root I= 8 Norm= 1.26D-02 Max= 3.48D-03 Root I= 9 Norm= 2.11D-02 Max= 4.19D-03 Root I= 10 Norm= 6.35D-02 Max= 1.03D-02 Root I= 11 Norm= 6.67D-01 Max= 5.75D-01 Root I= 12 Norm= 6.67D-01 Max= 6.27D-01 Root I= 13 Norm= 8.70D-01 Max= 4.88D-01 Root I= 14 Norm= 8.70D-01 Max= 4.34D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 8.921723330211 Root 2 = 12.426804557976 Root 3 = 13.982326953231 Root 4 = 15.298175850945 Root 5 = 16.833325487410 Root 6 = 16.833325487410 Root 7 = 19.597284995043 Root 8 = 19.597284995043 Root 9 = 20.728757121726 Root 10 = 21.585005791720 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 6.85D-04 Max= 8.11D-05 Root I= 2 Norm= 3.39D-03 Max= 4.86D-04 Root I= 3 Norm= 2.69D-03 Max= 4.17D-04 Root I= 4 Norm= 1.31D-03 Max= 2.31D-04 Root I= 5 Norm= 5.44D-04 Max= 1.21D-04 Root I= 6 Norm= 5.44D-04 Max= 1.21D-04 Root I= 7 Norm= 2.19D-03 Max= 4.20D-04 Root I= 8 Norm= 2.19D-03 Max= 4.22D-04 Root I= 9 Norm= 4.65D-03 Max= 6.97D-04 Root I= 10 Norm= 1.45D-02 Max= 2.43D-03 Root I= 11 Norm= 6.22D-01 Max= 5.83D-01 Root I= 12 Norm= 6.22D-01 Max= 5.81D-01 Root I= 13 Norm= 7.63D-01 Max= 4.15D-01 Root I= 14 Norm= 7.63D-01 Max= 4.28D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 8.921700395063 Root 2 = 12.426946677203 Root 3 = 13.982253520277 Root 4 = 15.298206803289 Root 5 = 16.833297636164 Root 6 = 16.833297636164 Root 7 = 19.596794885534 Root 8 = 19.596794885534 Root 9 = 20.728197649795 Root 10 = 21.582989601214 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.02D-04 Max= 1.47D-05 Root I= 2 Norm= 5.36D-04 Max= 7.68D-05 Root I= 3 Norm= 4.12D-04 Max= 9.42D-05 Root I= 4 Norm= 1.62D-04 Max= 2.84D-05 Root I= 5 Norm= 8.62D-05 Max= 2.04D-05 Root I= 6 Norm= 8.62D-05 Max= 2.42D-05 Root I= 7 Norm= 4.28D-04 Max= 6.55D-05 Root I= 8 Norm= 4.28D-04 Max= 7.29D-05 Root I= 9 Norm= 8.22D-04 Max= 1.70D-04 Root I= 10 Norm= 3.20D-03 Max= 5.10D-04 Root I= 11 Norm= 7.08D-01 Max= 4.73D-01 Root I= 12 Norm= 7.08D-01 Max= 6.65D-01 Root I= 13 Norm= 8.29D-01 Max= 4.34D-01 Root I= 14 Norm= 8.29D-01 Max= 4.65D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 8.921693404082 Root 2 = 12.426981240743 Root 3 = 13.982259465147 Root 4 = 15.298197336028 Root 5 = 16.833292160065 Root 6 = 16.833292160065 Root 7 = 19.596813074208 Root 8 = 19.596813074208 Root 9 = 20.728056852209 Root 10 = 21.583018032605 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.31D-05 Max= 1.94D-06 Root I= 2 Norm= 9.99D-05 Max= 1.57D-05 Root I= 3 Norm= 7.90D-05 Max= 1.57D-05 Root I= 4 Norm= 1.79D-05 Max= 2.08D-06 Root I= 5 Norm= 1.36D-05 Max= 3.01D-06 Root I= 6 Norm= 1.36D-05 Max= 2.60D-06 Root I= 7 Norm= 4.36D-05 Max= 8.74D-06 Root I= 8 Norm= 4.36D-05 Max= 8.36D-06 Root I= 9 Norm= 1.13D-04 Max= 1.56D-05 Root I= 10 Norm= 8.86D-04 Max= 1.39D-04 Root I= 11 Norm= 6.33D-01 Max= 5.95D-01 Root I= 12 Norm= 6.33D-01 Max= 5.89D-01 Root I= 13 Norm= 7.75D-01 Max= 3.61D-01 Root I= 14 Norm= 7.75D-01 Max= 4.18D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 94, NNew= 14 Right eigenvalues (eV) at iteration 8 Root 1 = 8.921692835153 Root 2 = 12.426993195828 Root 3 = 13.982266283062 Root 4 = 15.298196468868 Root 5 = 16.833291369289 Root 6 = 16.833291369289 Root 7 = 19.596809869393 Root 8 = 19.596809869393 Root 9 = 20.728041615273 Root 10 = 21.583010012420 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.81D-06 Max= 3.28D-07 Root I= 2 Norm= 1.83D-05 Max= 3.80D-06 Root I= 3 Norm= 1.48D-05 Max= 2.61D-06 Root I= 4 Norm= 2.46D-06 Max= 3.52D-07 Root I= 5 Norm= 1.70D-06 Max= 3.57D-07 Root I= 6 Norm= 1.70D-06 Max= 3.39D-07 Root I= 7 Norm= 4.75D-06 Max= 8.16D-07 Root I= 8 Norm= 4.75D-06 Max= 8.22D-07 Root I= 9 Norm= 1.84D-05 Max= 2.55D-06 Root I= 10 Norm= 2.20D-04 Max= 2.87D-05 Root I= 11 Norm= 7.42D-01 Max= 4.01D-01 Root I= 12 Norm= 7.42D-01 Max= 4.02D-01 New vectors created: 10 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 108, NNew= 10 Right eigenvalues (eV) at iteration 9 Root 1 = 8.921692807065 Root 2 = 12.426994011144 Root 3 = 13.982267267503 Root 4 = 15.298196248486 Root 5 = 16.833291277897 Root 6 = 16.833291279096 Root 7 = 19.596809821039 Root 8 = 19.596809821039 Root 9 = 20.728039255148 Root 10 = 21.583002129858 Norms of the Right Residuals Root I= 1 Norm= 9.78D-07 Max= 2.51D-07 Root I= 2 Norm= 2.31D-06 Max= 5.85D-07 Root I= 3 Norm= 1.82D-06 Max= 3.36D-07 Root I= 4 Norm= 1.66D-06 Max= 2.04D-07 Root I= 5 Norm= 3.13D-07 Max= 5.63D-08 Root I= 6 Norm= 2.71D-07 Max= 5.57D-08 Root I= 7 Norm= 5.74D-07 Max= 1.22D-07 Root I= 8 Norm= 5.79D-07 Max= 1.16D-07 Root I= 9 Norm= 2.42D-06 Max= 3.42D-07 Root I= 10 Norm= 4.48D-05 Max= 7.13D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 118, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 8.921692807065 Root 2 = 12.426994023545 Root 3 = 13.982267260631 Root 4 = 15.298196248485 Root 5 = 16.833291259168 Root 6 = 16.833291259168 Root 7 = 19.596809858420 Root 8 = 19.596809858551 Root 9 = 20.728039255148 Root 10 = 21.583001331752 Norms of the Right Residuals Root I= 1 Norm= 9.78D-07 Max= 2.51D-07 Root I= 2 Norm= 1.98D-06 Max= 4.23D-07 Root I= 3 Norm= 1.82D-06 Max= 4.02D-07 Root I= 4 Norm= 1.66D-06 Max= 2.04D-07 Root I= 5 Norm= 1.60D-07 Max= 2.03D-08 Root I= 6 Norm= 1.64D-07 Max= 2.36D-08 Root I= 7 Norm= 1.75D-07 Max= 2.32D-08 Root I= 8 Norm= 1.76D-07 Max= 3.15D-08 Root I= 9 Norm= 2.42D-06 Max= 3.42D-07 Root I= 10 Norm= 6.63D-06 Max= 1.17D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 127, NOld= 123, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.921692807065 Root 2 = 12.426994023545 Root 3 = 13.982267260631 Root 4 = 15.298196248485 Root 5 = 16.833291257636 Root 6 = 16.833291257636 Root 7 = 19.596809863512 Root 8 = 19.596809864261 Root 9 = 20.728039255148 Root 10 = 21.583001331752 Norms of the Right Residuals Root I= 1 Norm= 9.78D-07 Max= 2.51D-07 Root I= 2 Norm= 1.98D-06 Max= 4.23D-07 Root I= 3 Norm= 1.82D-06 Max= 4.02D-07 Root I= 4 Norm= 1.66D-06 Max= 2.04D-07 Root I= 5 Norm= 2.54D-07 Max= 3.11D-08 Root I= 6 Norm= 1.81D-07 Max= 2.19D-08 Root I= 7 Norm= 1.57D-07 Max= 2.03D-08 Root I= 8 Norm= 1.69D-07 Max= 2.51D-08 Root I= 9 Norm= 2.42D-06 Max= 3.42D-07 Root I= 10 Norm= 6.63D-06 Max= 1.17D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 131 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 131, NOld= 127, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 8.921692807064 Root 2 = 12.426994023545 Root 3 = 13.982267260631 Root 4 = 15.298196248486 Root 5 = 16.833291257041 Root 6 = 16.833291257822 Root 7 = 19.596809863983 Root 8 = 19.596809864894 Root 9 = 20.728039255148 Root 10 = 21.583001331752 Norms of the Right Residuals Root I= 1 Norm= 9.78D-07 Max= 2.51D-07 Root I= 2 Norm= 1.98D-06 Max= 4.23D-07 Root I= 3 Norm= 1.82D-06 Max= 4.02D-07 Root I= 4 Norm= 1.66D-06 Max= 2.04D-07 Root I= 5 Norm= 1.29D-07 Max= 2.53D-08 Root I= 6 Norm= 1.36D-07 Max= 1.79D-08 Root I= 7 Norm= 1.59D-07 Max= 3.10D-08 Root I= 8 Norm= 1.62D-07 Max= 2.25D-08 Root I= 9 Norm= 2.42D-06 Max= 3.42D-07 Root I= 10 Norm= 6.63D-06 Max= 1.17D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.327866192062 8.921692807064 138.969352815898 2 0.456683647082 12.426994023545 99.770054855657 3 0.513838889353 13.982267260631 88.672448631486 4 0.562198391927 15.298196248486 81.044971268604 5 0.618612097913 16.833291257041 73.654156901811 6 0.618612097941 16.833291257822 73.654156898393 7 0.720169542441 19.596809863983 63.267536095183 8 0.720169542474 19.596809864894 63.267536092242 9 0.761741459436 20.728039255148 59.814720541504 10 0.793160738991 21.583001331752 57.445294857857 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.9217 eV 138.97 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.691829 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.691829 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 0.105807 1 1 1 1 7 1 2 1 0.105807 ---------------------------------------------- Excited State 2: Singlet-A 12.4270 eV 99.77 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.394812 1 1 7 1 0.146695 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.394812 1 1 7 1 0.146695 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.696622 1 1 1 1 2 1 4 1 0.246692 1 1 1 1 4 1 2 1 0.246692 ---------------------------------------------- Excited State 3: Singlet-A 13.9823 eV 88.67 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.542208 1 1 7 1 -0.117038 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.542208 1 1 7 1 -0.117038 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.594102 ---------------------------------------------- Excited State 4: Singlet-A 15.2982 eV 81.04 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.627720 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.627720 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.293225 1 1 1 1 3 1 2 1 0.293225 ---------------------------------------------- Excited State 5: Singlet-A 16.8333 eV 73.65 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.672392 1 1 6 1 0.138035 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.672392 1 1 6 1 0.138035 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.127724 1 1 1 1 8 1 2 1 -0.127724 ---------------------------------------------- Excited State 6: Singlet-A 16.8333 eV 73.65 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.521105 1 1 6 1 0.446782 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.521105 1 1 6 1 0.446782 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 -0.115808 1 1 1 1 9 1 2 1 -0.115808 ---------------------------------------------- Excited State 7: Singlet-A 19.5968 eV 63.27 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.484572 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.484572 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.409630 1 1 1 1 2 1 6 1 -0.238415 1 1 1 1 4 1 5 1 0.148627 1 1 1 1 5 1 2 1 -0.409630 1 1 1 1 5 1 4 1 0.148627 1 1 1 1 6 1 2 1 -0.238415 ---------------------------------------------- Excited State 8: Singlet-A 19.5968 eV 63.27 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.200455 1 1 9 1 -0.446183 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.200455 1 1 9 1 -0.446183 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.344103 1 1 1 1 2 1 6 1 0.325932 1 1 1 1 4 1 5 1 0.124852 1 1 1 1 4 1 6 1 -0.118259 1 1 1 1 5 1 2 1 -0.344103 1 1 1 1 5 1 4 1 0.124852 1 1 1 1 6 1 2 1 0.325932 1 1 1 1 6 1 4 1 -0.118259 ---------------------------------------------- Excited State 9: Singlet-A 20.7280 eV 59.81 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.295464 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.295464 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.562338 1 1 1 1 3 1 2 1 0.562338 1 1 1 1 3 1 4 1 -0.262772 1 1 1 1 4 1 3 1 -0.262772 ---------------------------------------------- Excited State 10: Singlet-A 21.5830 eV 57.45 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.611063 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.611063 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.329819 1 1 1 1 2 1 4 1 -0.156829 1 1 1 1 4 1 2 1 -0.156829 1 1 1 1 4 1 4 1 0.205210 Total Energy, E(EOM-CCSD) = -0.281213862708 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:33:34 2020, MaxMem= 33554432 cpu: 8.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 20 2.834589 Leave Link 108 at Fri Dec 4 12:33:35 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.500000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.500000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 445.7378669 445.7378669 Leave Link 202 at Fri Dec 4 12:33:35 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3527848057 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:33:35 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 9.05D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:33:36 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:33:36 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:33:36 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.07311379974783 Leave Link 401 at Fri Dec 4 12:33:37 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071905. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1.00473842920982 DIIS: error= 2.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.00473842920982 IErMin= 1 ErrMin= 2.88D-03 ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-05 BMatP= 5.05D-05 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.769 Goal= None Shift= 0.000 GapD= 1.769 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.48D-05 MaxDP=1.57D-03 OVMax= 5.38D-03 Cycle 2 Pass 1 IDiag 1: E= -1.00480777629289 Delta-E= -0.000069347083 Rises=F Damp=F DIIS: error= 4.45D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.00480777629289 IErMin= 2 ErrMin= 4.45D-04 ErrMax= 4.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 5.05D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03 Coeff-Com: -0.133D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.133D+00 0.113D+01 Gap= 0.468 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=5.74D-04 DE=-6.93D-05 OVMax= 1.32D-03 Cycle 3 Pass 1 IDiag 1: E= -1.00481055576457 Delta-E= -0.000002779472 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.00481055576457 IErMin= 3 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-01-0.248D+00 0.122D+01 Coeff: 0.242D-01-0.248D+00 0.122D+01 Gap= 0.468 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=1.61D-04 DE=-2.78D-06 OVMax= 2.10D-04 Cycle 4 Pass 1 IDiag 1: E= -1.00481061082626 Delta-E= -0.000000055062 Rises=F Damp=F DIIS: error= 3.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.00481061082626 IErMin= 4 ErrMin= 3.42D-06 ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.340D-01-0.220D+00 0.119D+01 Coeff: -0.299D-02 0.340D-01-0.220D+00 0.119D+01 Gap= 0.468 Goal= None Shift= 0.000 RMSDP=7.24D-07 MaxDP=2.07D-05 DE=-5.51D-08 OVMax= 1.65D-05 Cycle 5 Pass 1 IDiag 1: E= -1.00481061117924 Delta-E= -0.000000000353 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.00481061117924 IErMin= 5 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-13 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.287D-02 0.200D-01-0.139D+00 0.112D+01 Coeff: 0.238D-03-0.287D-02 0.200D-01-0.139D+00 0.112D+01 Gap= 0.468 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=9.45D-07 DE=-3.53D-10 OVMax= 5.57D-07 Cycle 6 Pass 1 IDiag 1: E= -1.00481061117975 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.28D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.00481061117975 IErMin= 6 ErrMin= 7.28D-09 ErrMax= 7.28D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-16 BMatP= 2.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-04 0.237D-03-0.170D-02 0.127D-01-0.127D+00 0.112D+01 Coeff: -0.195D-04 0.237D-03-0.170D-02 0.127D-01-0.127D+00 0.112D+01 Gap= 0.468 Goal= None Shift= 0.000 RMSDP=1.21D-09 MaxDP=1.75D-08 DE=-5.09D-13 OVMax= 2.76D-08 SCF Done: E(RHF) = -1.00481061118 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.3746 KE= 7.309607014561D-01 PE=-2.564855912200D+00 EE= 4.762997938371D-01 Leave Link 502 at Fri Dec 4 12:33:38 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.13335739D+02 Leave Link 801 at Fri Dec 4 12:33:39 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 8.231434248824854 Root 2 : 12.999285909099770 Root 3 : 15.272024813799660 Root 4 : 16.363914189114230 Root 5 : 16.363914189114380 Root 6 : 20.265827655524800 Root 7 : 21.568463349110480 Root 8 : 21.568463349110620 Root 9 : 29.505896975075590 Root 10 : 35.239591949107780 Root 11 : 36.705264340395850 Root 12 : 47.625382574610700 Root 13 : 49.738576826264740 Root 14 : 49.738576826265130 Root 15 : 55.056665848237310 Root 16 : 55.056665848237370 Root 17 : 55.162646287902110 Root 18 : 55.162646287902260 Root 19 : 55.213719473272520 Root 20 : 55.213719473273730 Root 21 : 61.705131990998510 Root 22 : 61.705131990998670 Root 23 : 64.048072762209420 Root 24 : 70.715717533057540 Root 25 : 74.976882738701960 Root 26 : 74.976882738702290 Root 27 : 84.461160551944700 Root 28 : 85.686199474871160 Root 29 : 100.478812932902300 Root 30 : 120.625383088004600 Root 31 : 120.625383088007400 Root 32 : 123.891033333149000 Root 33 : 123.891033333150500 Root 34 : 124.340411356408600 Root 35 : 132.785613097250300 Root 36 : 153.875401460717300 Root 37 : 153.875401460717300 Root 38 : 158.431671110951700 Root 39 : 158.431671110953200 Root 40 : 160.356767323939900 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. New state 4 was old state 5 Root 4 not converged, maximum delta is 0.292949927357054 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.292949927357054 Root 6 has converged. Root 7 not converged, maximum delta is 0.188362581043048 Root 8 not converged, maximum delta is 0.188362581043048 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 8.231388877709607 Change is -0.000045371115246 Root 2 : 12.999247781047690 Change is -0.000038128052084 Root 3 : 15.271936016776030 Change is -0.000088797023632 Root 4 : 16.363901868200900 Change is -0.000012320913476 Root 5 : 16.363901868200920 Change is -0.000012320913313 Root 6 : 20.265804355686170 Change is -0.000023299838634 Root 7 : 21.568449991192520 Change is -0.000013357917960 Root 8 : 21.568449991192750 Change is -0.000013357917866 Root 9 : 29.505862079416210 Change is -0.000034895659380 Root 10 : 35.239460550988880 Change is -0.000131398118907 Root 11 : 36.705137223876980 Change is -0.000127116518864 Root 12 : 47.625214493268250 Change is -0.000168081342451 Root 13 : 49.738379777817560 Change is -0.000197048447182 Root 14 : 49.738379777817790 Change is -0.000197048447339 Root 15 : 55.056492542017520 Change is -0.000173306219846 Root 16 : 55.056492542017560 Change is -0.000173306219749 Root 17 : 55.162530991778110 Change is -0.000115296123994 Root 18 : 55.162530991778320 Change is -0.000115296123946 Root 19 : 55.213620655874880 Change is -0.000098817397640 Root 20 : 55.213620655875960 Change is -0.000098817397760 Root 21 : 61.704859408057790 Change is -0.000272582940716 Root 22 : 61.704859408057960 Change is -0.000272582940704 Root 23 : 64.047970049502470 Change is -0.000102712706945 Root 24 : 70.715587212851520 Change is -0.000130320206031 Root 25 : 74.976579632028560 Change is -0.000303106673406 Root 26 : 74.976579632029070 Change is -0.000303106673213 Root 27 : 84.460308638499670 Change is -0.000851913445032 Root 28 : 85.685505061153730 Change is -0.000694413717424 Root 29 : 100.478277481877200 Change is -0.000535451025133 Root 30 : 120.624717612722300 Change is -0.000665475282265 Root 31 : 120.624717612725100 Change is -0.000665475282289 Root 32 : 123.890368451338600 Change is -0.000664881810345 Root 33 : 123.890368451340200 Change is -0.000664881810369 Root 34 : 124.339768928125500 Change is -0.000642428283132 Root 35 : 132.784986381123500 Change is -0.000626716126708 Root 36 : 153.875351381074100 Change is -0.000050079643175 Root 37 : 153.875351381074300 Change is -0.000050079642957 Root 38 : 158.431664275545800 Change is -0.000006835405837 Root 39 : 158.431664275546900 Change is -0.000006835406272 Root 40 : 160.356610688732200 Change is -0.000156635207781 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.1716 4.7158 0.9510 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.4039 0.1632 0.0610 4 -1.0179 1.0068 0.0000 2.0497 0.8218 5 1.0068 1.0179 0.0000 2.0497 0.8218 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.1654 0.0274 0.0198 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4153 0.1724 0.3800 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0662 0.0044 0.0052 4 0.4575 -0.4524 0.0000 0.4140 0.4589 5 -0.4524 -0.4575 0.0000 0.4140 0.4589 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2095 0.0439 0.0270 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.6412 0.6484 0.0000 5 0.6484 -0.6412 0.0000 6 0.0000 0.0000 0.0000 7 -0.5473 -0.0666 0.0000 8 -0.0666 0.5473 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1771 0.0000 0.0000 0.0000 2 -0.8599 -0.8599 -0.7126 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1875 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.6484 -0.6412 5 0.0000 0.0000 0.0000 0.0000 -0.6412 -0.6484 6 -0.3291 -0.3291 1.9809 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.1626 1.3371 8 0.0000 0.0000 0.0000 0.0000 1.3371 0.1626 9 0.0000 0.0000 -0.5938 0.0000 0.0000 0.0000 10 0.3664 0.3664 0.0515 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 461.5929 -461.5928 0.0000 0.0000 5 -461.5928 461.5929 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.9018 0.9018 0.6012 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0267 0.0267 0.0178 4 -0.4657 -0.4555 0.0000 0.9212 0.6141 5 -0.4555 -0.4657 0.0000 0.9212 0.6141 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0347 0.0347 0.0231 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 8.2314 eV 150.62 nm f=0.9510 =0.000 1 -> 2 0.70509 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.9992 eV 95.38 nm f=0.0000 =0.000 1 -> 3 0.70690 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 15.2719 eV 81.18 nm f=0.0610 =0.000 1 -> 4 0.70492 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 16.3639 eV 75.77 nm f=0.8218 =0.000 1 -> 5 -0.36060 1 -> 6 0.60817 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 16.3639 eV 75.77 nm f=0.8218 =0.000 1 -> 5 0.60817 1 -> 6 0.36060 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 20.2658 eV 61.18 nm f=0.0000 =0.000 1 -> 7 0.70603 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 21.5684 eV 57.48 nm f=0.0000 =0.000 1 -> 8 0.68303 1 -> 9 0.18204 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 21.5684 eV 57.48 nm f=0.0000 =0.000 1 -> 8 -0.18204 1 -> 9 0.68303 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 29.5059 eV 42.02 nm f=0.0198 =0.000 1 -> 10 0.70545 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.2395 eV 35.18 nm f=0.0000 =0.000 1 -> 11 0.70585 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.290215791434 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:33:43 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.13335739D+02 Leave Link 801 at Fri Dec 4 12:33:43 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275809 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2768893555D-01 E2= -0.4117588315D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1013749937D+01 E2 = -0.4117588315D-01 EUMP2 = -0.10459864943266D+01 Leave Link 804 at Fri Dec 4 12:33:43 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.11401164D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 6.9854859D-02 conv= 1.00D-06. RLE energy= -0.0535727165 E3= -0.10688910D-01 EUMP3= -0.10566754040D+01 E4(DQ)= -0.49054330D-02 UMP4(DQ)= -0.10615808370D+01 E4(SDQ)= -0.56476714D-02 UMP4(SDQ)= -0.10623230754D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.50704078E-01 E(Corr)= -1.0555146892 NORM(A)= 0.10300179D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.1860917D-02 conv= 1.00D-06. RLE energy= -0.0624848438 DE(Corr)= -0.57986615E-01 E(CORR)= -1.0627972262 Delta=-7.28D-03 NORM(A)= 0.10456854D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.1581930D-03 conv= 1.00D-06. RLE energy= -0.0625631456 DE(Corr)= -0.62236980E-01 E(CORR)= -1.0670475913 Delta=-4.25D-03 NORM(A)= 0.10471569D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0914949D-03 conv= 1.00D-06. RLE energy= -0.0627907055 DE(Corr)= -0.62664836E-01 E(CORR)= -1.0674754472 Delta=-4.28D-04 NORM(A)= 0.10477019D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3462900D-04 conv= 1.00D-06. RLE energy= -0.0627647565 DE(Corr)= -0.62776486E-01 E(CORR)= -1.0675870975 Delta=-1.12D-04 NORM(A)= 0.10476608D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2345923D-05 conv= 1.00D-06. RLE energy= -0.0627656583 DE(Corr)= -0.62765414E-01 E(CORR)= -1.0675760253 Delta= 1.11D-05 NORM(A)= 0.10476640D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.7290864D-06 conv= 1.00D-06. RLE energy= -0.0627661114 DE(Corr)= -0.62765852E-01 E(CORR)= -1.0675764637 Delta=-4.38D-07 NORM(A)= 0.10476650D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1231503D-06 conv= 1.00D-06. RLE energy= -0.0627659891 DE(Corr)= -0.62766036E-01 E(CORR)= -1.0675766474 Delta=-1.84D-07 NORM(A)= 0.10476649D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4320986D-07 conv= 1.00D-06. RLE energy= -0.0627659851 DE(Corr)= -0.62765987E-01 E(CORR)= -1.0675765985 Delta= 4.89D-08 NORM(A)= 0.10476649D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2533114D-08 conv= 1.00D-06. RLE energy= -0.0627659870 DE(Corr)= -0.62765986E-01 E(CORR)= -1.0675765975 Delta= 1.04D-09 NORM(A)= 0.10476649D+01 CI/CC converged in 10 iterations to DelEn= 1.04D-09 Conv= 1.00D-08 ErrA1= 2.25D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.234985D+00 ABAB 1 1 2 4 0.112882D+00 ABAB 1 1 4 2 0.112882D+00 Largest amplitude= 2.35D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.966798699812 Root 2 = 14.590057386861 Root 3 = 17.028279738462 Root 4 = 17.981191484077 Root 5 = 17.981191484077 Root 6 = 21.949860775568 Root 7 = 23.224799063391 Root 8 = 23.224799063391 Root 9 = 31.186194157554 Root 10 = 36.927943538815 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.26D-01 Max= 1.17D-01 Root I= 2 Norm= 3.30D-01 Max= 1.01D-01 Root I= 3 Norm= 4.64D-01 Max= 9.34D-02 Root I= 4 Norm= 3.51D-01 Max= 1.03D-01 Root I= 5 Norm= 3.51D-01 Max= 8.89D-02 Root I= 6 Norm= 3.88D-01 Max= 1.33D-01 Root I= 7 Norm= 3.73D-01 Max= 9.25D-02 Root I= 8 Norm= 3.73D-01 Max= 1.21D-01 Root I= 9 Norm= 3.68D-01 Max= 1.06D-01 Root I= 10 Norm= 4.78D-01 Max= 1.11D-01 Root I= 11 Norm= 7.72D-01 Max= 6.87D-01 Root I= 12 Norm= 7.72D-01 Max= 6.29D-01 Root I= 13 Norm= 9.86D-01 Max= 7.04D-01 Root I= 14 Norm= 9.86D-01 Max= 8.97D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 8.813663226831 Root 2 = 13.150945444600 Root 3 = 15.023106881513 Root 4 = 15.268815172238 Root 5 = 16.829335598590 Root 6 = 16.829335598590 Root 7 = 19.858870887884 Root 8 = 19.858870887884 Root 9 = 21.865528535410 Root 10 = 23.803038219553 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.39D-01 Max= 1.93D-02 Root I= 2 Norm= 3.28D-01 Max= 5.84D-02 Root I= 3 Norm= 3.87D-01 Max= 1.11D-01 Root I= 4 Norm= 1.75D-01 Max= 3.73D-02 Root I= 5 Norm= 8.91D-02 Max= 2.94D-02 Root I= 6 Norm= 8.91D-02 Max= 2.99D-02 Root I= 7 Norm= 1.83D-01 Max= 9.50D-02 Root I= 8 Norm= 1.83D-01 Max= 8.71D-02 Root I= 9 Norm= 2.04D-01 Max= 8.00D-02 Root I= 10 Norm= 5.80D-01 Max= 1.62D-01 Root I= 11 Norm= 6.37D-01 Max= 5.92D-01 Root I= 12 Norm= 6.37D-01 Max= 5.97D-01 Root I= 13 Norm= 7.78D-01 Max= 4.27D-01 Root I= 14 Norm= 7.78D-01 Max= 4.59D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 8.753233924463 Root 2 = 12.039707837156 Root 3 = 13.850498468150 Root 4 = 15.023536410896 Root 5 = 16.750219579540 Root 6 = 16.750219579540 Root 7 = 19.251667270723 Root 8 = 19.251667270723 Root 9 = 20.472024767024 Root 10 = 21.475506551256 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.98D-02 Max= 3.97D-03 Root I= 2 Norm= 1.13D-01 Max= 1.74D-02 Root I= 3 Norm= 7.89D-02 Max= 1.64D-02 Root I= 4 Norm= 3.69D-02 Max= 9.59D-03 Root I= 5 Norm= 2.12D-02 Max= 6.62D-03 Root I= 6 Norm= 2.12D-02 Max= 6.30D-03 Root I= 7 Norm= 5.14D-02 Max= 1.82D-02 Root I= 8 Norm= 5.14D-02 Max= 1.80D-02 Root I= 9 Norm= 6.57D-02 Max= 1.98D-02 Root I= 10 Norm= 1.63D-01 Max= 3.18D-02 Root I= 11 Norm= 6.24D-01 Max= 5.75D-01 Root I= 12 Norm= 6.24D-01 Max= 5.86D-01 Root I= 13 Norm= 7.43D-01 Max= 3.94D-01 Root I= 14 Norm= 7.43D-01 Max= 4.11D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 8.752790934281 Root 2 = 11.971625199761 Root 3 = 13.815802796672 Root 4 = 15.014106826560 Root 5 = 16.749131588958 Root 6 = 16.749131588958 Root 7 = 19.232207185645 Root 8 = 19.232207185645 Root 9 = 20.390156132508 Root 10 = 21.251020244809 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.59D-03 Max= 7.46D-04 Root I= 2 Norm= 2.05D-02 Max= 4.10D-03 Root I= 3 Norm= 1.45D-02 Max= 2.87D-03 Root I= 4 Norm= 6.69D-03 Max= 1.08D-03 Root I= 5 Norm= 3.80D-03 Max= 6.90D-04 Root I= 6 Norm= 3.80D-03 Max= 7.32D-04 Root I= 7 Norm= 1.12D-02 Max= 3.02D-03 Root I= 8 Norm= 1.12D-02 Max= 3.08D-03 Root I= 9 Norm= 2.21D-02 Max= 3.91D-03 Root I= 10 Norm= 6.57D-02 Max= 1.10D-02 Root I= 11 Norm= 6.29D-01 Max= 4.52D-01 Root I= 12 Norm= 6.29D-01 Max= 4.79D-01 Root I= 13 Norm= 7.90D-01 Max= 4.27D-01 Root I= 14 Norm= 7.90D-01 Max= 3.42D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 8.752575977437 Root 2 = 11.970323564347 Root 3 = 13.814088966392 Root 4 = 15.014338971939 Root 5 = 16.748832950397 Root 6 = 16.748832950397 Root 7 = 19.229367887158 Root 8 = 19.229367887158 Root 9 = 20.383975779287 Root 10 = 21.224564260470 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 8.39D-04 Max= 1.02D-04 Root I= 2 Norm= 3.03D-03 Max= 4.34D-04 Root I= 3 Norm= 2.18D-03 Max= 3.72D-04 Root I= 4 Norm= 1.04D-03 Max= 2.02D-04 Root I= 5 Norm= 5.81D-04 Max= 9.19D-05 Root I= 6 Norm= 5.81D-04 Max= 8.81D-05 Root I= 7 Norm= 2.33D-03 Max= 3.85D-04 Root I= 8 Norm= 2.33D-03 Max= 4.37D-04 Root I= 9 Norm= 5.27D-03 Max= 9.02D-04 Root I= 10 Norm= 1.48D-02 Max= 2.43D-03 Root I= 11 Norm= 6.31D-01 Max= 4.95D-01 Root I= 12 Norm= 6.31D-01 Max= 4.45D-01 Root I= 13 Norm= 8.47D-01 Max= 4.32D-01 Root I= 14 Norm= 8.47D-01 Max= 4.55D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 8.752542565161 Root 2 = 11.970405042503 Root 3 = 13.814021754949 Root 4 = 15.014319679621 Root 5 = 16.748782730348 Root 6 = 16.748782730348 Root 7 = 19.228872735869 Root 8 = 19.228872735869 Root 9 = 20.383457222580 Root 10 = 21.222319045140 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.33D-04 Max= 2.06D-05 Root I= 2 Norm= 4.90D-04 Max= 7.36D-05 Root I= 3 Norm= 3.31D-04 Max= 7.80D-05 Root I= 4 Norm= 1.34D-04 Max= 1.93D-05 Root I= 5 Norm= 7.55D-05 Max= 1.86D-05 Root I= 6 Norm= 7.55D-05 Max= 1.93D-05 Root I= 7 Norm= 3.68D-04 Max= 5.95D-05 Root I= 8 Norm= 3.68D-04 Max= 6.33D-05 Root I= 9 Norm= 1.03D-03 Max= 1.66D-04 Root I= 10 Norm= 3.11D-03 Max= 4.73D-04 Root I= 11 Norm= 6.21D-01 Max= 4.72D-01 Root I= 12 Norm= 6.21D-01 Max= 4.41D-01 Root I= 13 Norm= 7.45D-01 Max= 4.07D-01 Root I= 14 Norm= 7.45D-01 Max= 3.68D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 8.752531026378 Root 2 = 11.970440389060 Root 3 = 13.814026730799 Root 4 = 15.014313211906 Root 5 = 16.748777243928 Root 6 = 16.748777243928 Root 7 = 19.228889298079 Root 8 = 19.228889298079 Root 9 = 20.383376094348 Root 10 = 21.222362381775 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.52D-05 Max= 2.01D-06 Root I= 2 Norm= 9.33D-05 Max= 1.54D-05 Root I= 3 Norm= 6.33D-05 Max= 1.35D-05 Root I= 4 Norm= 1.53D-05 Max= 2.35D-06 Root I= 5 Norm= 1.30D-05 Max= 3.00D-06 Root I= 6 Norm= 1.30D-05 Max= 2.84D-06 Root I= 7 Norm= 4.03D-05 Max= 8.82D-06 Root I= 8 Norm= 4.03D-05 Max= 8.39D-06 Root I= 9 Norm= 1.44D-04 Max= 2.45D-05 Root I= 10 Norm= 8.99D-04 Max= 1.41D-04 Root I= 11 Norm= 7.35D-01 Max= 4.06D-01 Root I= 12 Norm= 7.35D-01 Max= 3.97D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 94, NNew= 12 Right eigenvalues (eV) at iteration 8 Root 1 = 8.752530224991 Root 2 = 11.970452819867 Root 3 = 13.814031852023 Root 4 = 15.014312450193 Root 5 = 16.748776654989 Root 6 = 16.748776655217 Root 7 = 19.228885793604 Root 8 = 19.228885793604 Root 9 = 20.383367611802 Root 10 = 21.222351707130 Norms of the Right Residuals Root I= 1 Norm= 2.08D-06 Max= 3.01D-07 Root I= 2 Norm= 1.66D-05 Max= 3.22D-06 Root I= 3 Norm= 1.22D-05 Max= 1.89D-06 Root I= 4 Norm= 2.28D-06 Max= 3.95D-07 Root I= 5 Norm= 1.72D-06 Max= 3.42D-07 Root I= 6 Norm= 1.72D-06 Max= 3.00D-07 Root I= 7 Norm= 4.46D-06 Max= 7.53D-07 Root I= 8 Norm= 4.46D-06 Max= 7.74D-07 Root I= 9 Norm= 2.79D-05 Max= 3.96D-06 Root I= 10 Norm= 2.29D-04 Max= 2.91D-05 New vectors created: 8 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 106, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 8.752530201710 Root 2 = 11.970453452765 Root 3 = 13.814032644541 Root 4 = 15.014312315298 Root 5 = 16.748776522583 Root 6 = 16.748776522963 Root 7 = 19.228885711382 Root 8 = 19.228885711382 Root 9 = 20.383367364427 Root 10 = 21.222342445480 Norms of the Right Residuals Root I= 1 Norm= 1.17D-06 Max= 2.17D-07 Root I= 2 Norm= 1.99D-06 Max= 4.73D-07 Root I= 3 Norm= 1.53D-06 Max= 2.52D-07 Root I= 4 Norm= 1.64D-06 Max= 3.06D-07 Root I= 5 Norm= 4.15D-07 Max= 7.71D-08 Root I= 6 Norm= 4.34D-07 Max= 6.55D-08 Root I= 7 Norm= 5.94D-07 Max= 1.11D-07 Root I= 8 Norm= 5.99D-07 Max= 1.09D-07 Root I= 9 Norm= 3.16D-06 Max= 4.58D-07 Root I= 10 Norm= 4.39D-05 Max= 7.68D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 114, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 8.752530201710 Root 2 = 11.970453451008 Root 3 = 13.814032632382 Root 4 = 15.014312315298 Root 5 = 16.748776479723 Root 6 = 16.748776484459 Root 7 = 19.228885730652 Root 8 = 19.228885730652 Root 9 = 20.383367364427 Root 10 = 21.222341548780 Norms of the Right Residuals Root I= 1 Norm= 1.17D-06 Max= 2.17D-07 Root I= 2 Norm= 1.76D-06 Max= 3.56D-07 Root I= 3 Norm= 1.44D-06 Max= 2.91D-07 Root I= 4 Norm= 1.64D-06 Max= 3.06D-07 Root I= 5 Norm= 1.44D-07 Max= 2.00D-08 Root I= 6 Norm= 2.40D-07 Max= 3.42D-08 Root I= 7 Norm= 2.18D-07 Max= 3.16D-08 Root I= 8 Norm= 1.98D-07 Max= 3.72D-08 Root I= 9 Norm= 3.16D-06 Max= 4.58D-07 Root I= 10 Norm= 6.48D-06 Max= 1.13D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 119, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.752530201709 Root 2 = 11.970453451008 Root 3 = 13.814032632382 Root 4 = 15.014312315298 Root 5 = 16.748776476830 Root 6 = 16.748776478833 Root 7 = 19.228885735247 Root 8 = 19.228885735247 Root 9 = 20.383367364427 Root 10 = 21.222341548780 Norms of the Right Residuals Root I= 1 Norm= 1.17D-06 Max= 2.17D-07 Root I= 2 Norm= 1.76D-06 Max= 3.56D-07 Root I= 3 Norm= 1.44D-06 Max= 2.91D-07 Root I= 4 Norm= 1.64D-06 Max= 3.06D-07 Root I= 5 Norm= 1.39D-07 Max= 2.01D-08 Root I= 6 Norm= 1.63D-07 Max= 2.65D-08 Root I= 7 Norm= 1.87D-07 Max= 2.64D-08 Root I= 8 Norm= 1.44D-07 Max= 2.27D-08 Root I= 9 Norm= 3.16D-06 Max= 4.58D-07 Root I= 10 Norm= 6.48D-06 Max= 1.13D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 126, NOld= 123, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 8.752530201710 Root 2 = 11.970453451008 Root 3 = 13.814032632382 Root 4 = 15.014312315298 Root 5 = 16.748776476838 Root 6 = 16.748776476838 Root 7 = 19.228885736312 Root 8 = 19.228885736312 Root 9 = 20.383367364427 Root 10 = 21.222341548780 Norms of the Right Residuals Root I= 1 Norm= 1.17D-06 Max= 2.17D-07 Root I= 2 Norm= 1.76D-06 Max= 3.56D-07 Root I= 3 Norm= 1.44D-06 Max= 2.91D-07 Root I= 4 Norm= 1.64D-06 Max= 3.06D-07 Root I= 5 Norm= 1.63D-07 Max= 2.95D-08 Root I= 6 Norm= 1.41D-07 Max= 2.20D-08 Root I= 7 Norm= 1.11D-07 Max= 1.89D-08 Root I= 8 Norm= 1.70D-07 Max= 2.85D-08 Root I= 9 Norm= 3.16D-06 Max= 4.58D-07 Root I= 10 Norm= 6.48D-06 Max= 1.13D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 127, NOld= 126, NNew= 1 Right eigenvalues (eV) at iteration 13 Root 1 = 8.752530201710 Root 2 = 11.970453451008 Root 3 = 13.814032632382 Root 4 = 15.014312315298 Root 5 = 16.748776476672 Root 6 = 16.748776476969 Root 7 = 19.228885736312 Root 8 = 19.228885736312 Root 9 = 20.383367364427 Root 10 = 21.222341548780 Norms of the Right Residuals Root I= 1 Norm= 1.17D-06 Max= 2.17D-07 Root I= 2 Norm= 1.76D-06 Max= 3.56D-07 Root I= 3 Norm= 1.44D-06 Max= 2.91D-07 Root I= 4 Norm= 1.64D-06 Max= 3.06D-07 Root I= 5 Norm= 1.44D-07 Max= 2.18D-08 Root I= 6 Norm= 1.49D-07 Max= 1.98D-08 Root I= 7 Norm= 1.91D-07 Max= 2.87D-08 Root I= 8 Norm= 2.54D-07 Max= 4.39D-08 Root I= 9 Norm= 3.16D-06 Max= 4.58D-07 Root I= 10 Norm= 6.48D-06 Max= 1.13D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 130, NOld= 127, NNew= 3 Right eigenvalues (eV) at iteration 14 Root 1 = 8.752530201710 Root 2 = 11.970453451008 Root 3 = 13.814032632382 Root 4 = 15.014312315298 Root 5 = 16.748776476622 Root 6 = 16.748776476681 Root 7 = 19.228885736272 Root 8 = 19.228885736272 Root 9 = 20.383367364427 Root 10 = 21.222341548780 Norms of the Right Residuals Root I= 1 Norm= 1.17D-06 Max= 2.17D-07 Root I= 2 Norm= 1.76D-06 Max= 3.56D-07 Root I= 3 Norm= 1.44D-06 Max= 2.91D-07 Root I= 4 Norm= 1.64D-06 Max= 3.06D-07 Root I= 5 Norm= 1.40D-07 Max= 2.18D-08 Root I= 6 Norm= 1.55D-07 Max= 2.72D-08 Root I= 7 Norm= 1.21D-07 Max= 2.14D-08 Root I= 8 Norm= 5.56D-08 Max= 7.39D-09 Root I= 9 Norm= 3.16D-06 Max= 4.58D-07 Root I= 10 Norm= 6.48D-06 Max= 1.13D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.321649580432 8.752530201710 141.655252463771 2 0.439906089024 11.970453451008 103.575180380118 3 0.507656380256 13.814032632382 89.752348819102 4 0.551765848892 15.014312315298 82.577333505757 5 0.615506236746 16.748776476622 74.025817775439 6 0.615506236748 16.748776476681 74.025817775177 7 0.706648578950 19.228885736272 64.478092616737 8 0.706648578950 19.228885736272 64.478092616737 9 0.749074999968 20.383367364427 60.826155622538 10 0.779906735269 21.222341548780 58.421539987480 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.7525 eV 141.66 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.691184 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.691184 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 0.110424 1 1 1 1 7 1 2 1 0.110424 ---------------------------------------------- Excited State 2: Singlet-A 11.9705 eV 103.58 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.325529 1 1 7 1 -0.155626 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.325529 1 1 7 1 -0.155626 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.767605 1 1 1 1 2 1 4 1 -0.242033 1 1 1 1 4 1 2 1 -0.242033 ---------------------------------------------- Excited State 3: Singlet-A 13.8140 eV 89.75 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.585660 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.585660 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.512213 1 1 1 1 4 1 4 1 0.114329 ---------------------------------------------- Excited State 4: Singlet-A 15.0143 eV 82.58 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.619804 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.619804 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.309114 1 1 1 1 3 1 2 1 -0.309114 ---------------------------------------------- Excited State 5: Singlet-A 16.7488 eV 74.03 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.333760 1 1 6 1 -0.597804 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.333760 1 1 6 1 -0.597804 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.112908 1 1 1 1 8 1 2 1 0.112908 ---------------------------------------------- Excited State 6: Singlet-A 16.7488 eV 74.03 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.422048 1 1 6 1 -0.539111 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.422048 1 1 6 1 -0.539111 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.120407 1 1 1 1 8 1 2 1 0.120407 ---------------------------------------------- Excited State 7: Singlet-A 19.2289 eV 64.48 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.481005 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.481005 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.480850 1 1 1 1 4 1 6 1 0.165841 1 1 1 1 6 1 2 1 -0.480850 1 1 1 1 6 1 4 1 0.165841 ---------------------------------------------- Excited State 8: Singlet-A 19.2289 eV 64.48 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.194860 1 1 9 1 -0.439777 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.194860 1 1 9 1 -0.439777 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.463912 1 1 1 1 2 1 6 1 -0.139087 1 1 1 1 4 1 5 1 -0.160000 1 1 1 1 5 1 2 1 0.463912 1 1 1 1 5 1 4 1 -0.160000 1 1 1 1 6 1 2 1 -0.139087 ---------------------------------------------- Excited State 9: Singlet-A 20.3834 eV 60.83 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.310992 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.310992 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.559839 1 1 1 1 3 1 2 1 -0.559839 1 1 1 1 3 1 4 1 0.249172 1 1 1 1 4 1 3 1 0.249172 ---------------------------------------------- Excited State 10: Singlet-A 21.2223 eV 58.42 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.603379 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.603379 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.322316 1 1 1 1 2 1 4 1 0.183627 1 1 1 1 4 1 2 1 0.183627 1 1 1 1 4 1 4 1 -0.213216 Total Energy, E(EOM-CCSD) = -0.287669862211 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:34:59 2020, MaxMem= 33554432 cpu: 8.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 21 2.929076 Leave Link 108 at Fri Dec 4 12:34:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.550000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.550000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 417.4444123 417.4444123 Leave Link 202 at Fri Dec 4 12:35:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3414046507 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:35:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 9.89D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:35:00 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:35:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:35:01 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.06577679474493 Leave Link 401 at Fri Dec 4 12:35:01 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071905. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.995700754495897 DIIS: error= 2.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.995700754495897 IErMin= 1 ErrMin= 2.69D-03 ErrMax= 2.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-05 BMatP= 4.33D-05 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.762 Goal= None Shift= 0.000 GapD= 1.762 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.28D-05 MaxDP=1.58D-03 OVMax= 5.12D-03 Cycle 2 Pass 1 IDiag 1: E=-0.995762407395112 Delta-E= -0.000061652899 Rises=F Damp=F DIIS: error= 4.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.995762407395112 IErMin= 2 ErrMin= 4.16D-04 ErrMax= 4.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-07 BMatP= 4.33D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.16D-03 Coeff-Com: -0.136D+00 0.114D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.135D+00 0.114D+01 Gap= 0.454 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=5.73D-04 DE=-6.17D-05 OVMax= 1.27D-03 Cycle 3 Pass 1 IDiag 1: E=-0.995764944261449 Delta-E= -0.000002536866 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.995764944261449 IErMin= 3 ErrMin= 3.22D-05 ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 9.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-01-0.249D+00 0.122D+01 Coeff: 0.246D-01-0.249D+00 0.122D+01 Gap= 0.454 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=1.58D-04 DE=-2.54D-06 OVMax= 2.02D-04 Cycle 4 Pass 1 IDiag 1: E=-0.995764994386645 Delta-E= -0.000000050125 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.995764994386645 IErMin= 4 ErrMin= 3.16D-06 ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.337D-01-0.217D+00 0.119D+01 Coeff: -0.299D-02 0.337D-01-0.217D+00 0.119D+01 Gap= 0.454 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=1.97D-05 DE=-5.01D-08 OVMax= 1.55D-05 Cycle 5 Pass 1 IDiag 1: E=-0.995764994696601 Delta-E= -0.000000000310 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.995764994696601 IErMin= 5 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-13 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.284D-02 0.198D-01-0.138D+00 0.112D+01 Coeff: 0.238D-03-0.284D-02 0.198D-01-0.138D+00 0.112D+01 Gap= 0.454 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=8.67D-07 DE=-3.10D-10 OVMax= 5.20D-07 Cycle 6 Pass 1 IDiag 1: E=-0.995764994697043 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.35D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.995764994697043 IErMin= 6 ErrMin= 7.35D-09 ErrMax= 7.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-16 BMatP= 2.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-04 0.249D-03-0.178D-02 0.134D-01-0.133D+00 0.112D+01 Coeff: -0.206D-04 0.249D-03-0.178D-02 0.134D-01-0.133D+00 0.112D+01 Gap= 0.454 Goal= None Shift= 0.000 RMSDP=1.21D-09 MaxDP=1.73D-08 DE=-4.43D-13 OVMax= 2.80D-08 SCF Done: E(RHF) = -0.995764994697 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.3818 KE= 7.206136187045D-01 PE=-2.526383774113D+00 EE= 4.686005100086D-01 Leave Link 502 at Fri Dec 4 12:35:02 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12754181D+02 Leave Link 801 at Fri Dec 4 12:35:02 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 4 was old state 5 New state 5 was old state 4 Excitation Energies [eV] at current iteration: Root 1 : 8.015734017275165 Root 2 : 12.905849662372960 Root 3 : 15.023404668408020 Root 4 : 16.253784371006120 Root 5 : 16.253784371006130 Root 6 : 19.888007215881660 Root 7 : 21.282381258137110 Root 8 : 21.282381258137110 Root 9 : 29.094536450871770 Root 10 : 35.180971785187860 Root 11 : 36.531940015531210 Root 12 : 47.141209389146270 Root 13 : 49.849356414420190 Root 14 : 49.849356414420410 Root 15 : 54.548169318044570 Root 16 : 54.548169318044660 Root 17 : 54.831056984125900 Root 18 : 54.831056984126040 Root 19 : 55.248842278811490 Root 20 : 55.248842278811660 Root 21 : 61.199935501715280 Root 22 : 61.199935501715590 Root 23 : 63.185901691599720 Root 24 : 69.210587159479350 Root 25 : 73.698548215189020 Root 26 : 73.698548215189050 Root 27 : 84.206037264766880 Root 28 : 85.503292360708130 Root 29 : 98.239800825741000 Root 30 : 120.307294355518600 Root 31 : 120.307294355519400 Root 32 : 123.715799129858100 Root 33 : 123.715799129860600 Root 34 : 125.418316689160800 Root 35 : 131.790771888676700 Root 36 : 154.648830367778700 Root 37 : 154.648830367778700 Root 38 : 158.684052590423300 Root 39 : 159.437387984078800 Root 40 : 159.437387984079100 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. New state 4 was old state 5 Root 4 not converged, maximum delta is 0.201736389657183 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.201736389657183 Root 6 has converged. New state 7 was old state 8 Root 7 not converged, maximum delta is 0.152234896927718 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.152234896927718 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 8.015688648824378 Change is -0.000045368450787 Root 2 : 12.905812753096440 Change is -0.000036909276520 Root 3 : 15.023318539379200 Change is -0.000086129028826 Root 4 : 16.253773204977500 Change is -0.000011166028634 Root 5 : 16.253773204977590 Change is -0.000011166028531 Root 6 : 19.887984293085870 Change is -0.000022922795790 Root 7 : 21.282367871332670 Change is -0.000013386804439 Root 8 : 21.282367871332720 Change is -0.000013386804388 Root 9 : 29.094500909123410 Change is -0.000035541748355 Root 10 : 35.180842288164980 Change is -0.000129497022884 Root 11 : 36.531817515890360 Change is -0.000122499640854 Root 12 : 47.141044212690970 Change is -0.000165176455294 Root 13 : 49.849170809751000 Change is -0.000185604669406 Root 14 : 49.849170809751140 Change is -0.000185604669055 Root 15 : 54.548063056370720 Change is -0.000106261673854 Root 16 : 54.548063056370810 Change is -0.000106261673854 Root 17 : 54.830960486877640 Change is -0.000096497248409 Root 18 : 54.830960486877830 Change is -0.000096497248071 Root 19 : 55.248678657965660 Change is -0.000163620845834 Root 20 : 55.248678657965720 Change is -0.000163620845943 Root 21 : 61.199674988230900 Change is -0.000260513484384 Root 22 : 61.199674988231020 Change is -0.000260513484566 Root 23 : 63.185797761932950 Change is -0.000103929666777 Root 24 : 69.210459198786410 Change is -0.000127960692929 Root 25 : 73.698253057180710 Change is -0.000295158008338 Root 26 : 73.698253057180740 Change is -0.000295158008290 Root 27 : 84.205221125722290 Change is -0.000816139044582 Root 28 : 85.502630301600600 Change is -0.000662059107525 Root 29 : 98.239270060503540 Change is -0.000530765237447 Root 30 : 120.306662657404000 Change is -0.000631698114525 Root 31 : 120.306662657404800 Change is -0.000631698114573 Root 32 : 123.715168090617200 Change is -0.000631039240851 Root 33 : 123.715168090619600 Change is -0.000631039240972 Root 34 : 125.417660027070900 Change is -0.000656662089926 Root 35 : 131.790188989254800 Change is -0.000582899421939 Root 36 : 154.648791353892700 Change is -0.000039013886009 Root 37 : 154.648791353892700 Change is -0.000039013885913 Root 38 : 158.683945363118700 Change is -0.000107227304632 Root 39 : 159.437382577174400 Change is -0.000005406904378 Root 40 : 159.437382577174600 Change is -0.000005406904523 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.2316 4.9801 0.9780 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.3806 0.1449 0.0533 4 1.1898 0.8120 0.0000 2.0749 0.8262 5 0.8120 -1.1898 0.0000 2.0749 0.8262 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.1820 0.0331 0.0236 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4046 0.1637 0.3706 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0479 0.0023 0.0028 4 -0.5278 -0.3602 0.0000 0.4084 0.4558 5 -0.3602 0.5278 0.0000 0.4084 0.4558 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2227 0.0496 0.0309 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.5276 -0.7730 0.0000 5 -0.7730 -0.5276 0.0000 6 0.0000 0.0000 0.0000 7 -0.4886 0.3155 0.0000 8 0.3155 0.4886 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1852 0.0000 0.0000 0.0000 2 -0.8667 -0.8667 -0.7174 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1404 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 -0.7730 -0.5276 5 0.0000 0.0000 0.0000 0.0000 -0.5276 0.7730 6 -0.3181 -0.3181 2.0047 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.7355 1.1392 8 0.0000 0.0000 0.0000 0.0000 1.1392 -0.7355 9 0.0000 0.0000 -0.6524 0.0000 0.0000 0.0000 10 0.3411 0.3411 0.0686 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 -443.8788 443.8788 0.0000 0.0000 5 443.8788 -443.8788 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.9030 0.9030 0.6020 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0182 0.0182 0.0122 4 -0.6280 -0.2925 0.0000 0.9205 0.6137 5 -0.2925 -0.6280 0.0000 0.9205 0.6137 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0405 0.0405 0.0270 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 8.0157 eV 154.68 nm f=0.9780 =0.000 1 -> 2 0.70472 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.9058 eV 96.07 nm f=0.0000 =0.000 1 -> 3 0.70689 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 15.0233 eV 82.53 nm f=0.0533 =0.000 1 -> 4 0.70455 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 16.2538 eV 76.28 nm f=0.8262 =0.000 1 -> 5 0.65197 1 -> 6 0.27357 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 16.2538 eV 76.28 nm f=0.8262 =0.000 1 -> 5 0.27357 1 -> 6 -0.65197 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 19.8880 eV 62.34 nm f=0.0000 =0.000 1 -> 7 0.70609 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 21.2824 eV 58.26 nm f=0.0000 =0.000 1 -> 8 0.65939 1 -> 9 0.25474 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 21.2824 eV 58.26 nm f=0.0000 =0.000 1 -> 8 -0.25474 1 -> 9 0.65939 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 29.0945 eV 42.61 nm f=0.0236 =0.000 1 -> 10 0.70543 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.1808 eV 35.24 nm f=0.0000 =0.000 1 -> 11 0.70589 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.297107226302 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:35:05 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12754181D+02 Leave Link 801 at Fri Dec 4 12:35:05 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275809 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2967398137D-01 E2= -0.4211570231D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1014728526D+01 E2 = -0.4211570231D-01 EUMP2 = -0.10378806970059D+01 Leave Link 804 at Fri Dec 4 12:35:05 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.12497406D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 7.4164736D-02 conv= 1.00D-06. RLE energy= -0.0552843304 E3= -0.11305096D-01 EUMP3= -0.10491857929D+01 E4(DQ)= -0.53100839D-02 UMP4(DQ)= -0.10544958769D+01 E4(SDQ)= -0.61446880D-02 UMP4(SDQ)= -0.10553304809D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.52147604E-01 E(Corr)= -1.0479125988 NORM(A)= 0.10329385D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.4485749D-02 conv= 1.00D-06. RLE energy= -0.0651687713 DE(Corr)= -0.60083830E-01 E(CORR)= -1.0558488250 Delta=-7.94D-03 NORM(A)= 0.10513114D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.3296487D-03 conv= 1.00D-06. RLE energy= -0.0651677698 DE(Corr)= -0.64858908E-01 E(CORR)= -1.0606239029 Delta=-4.78D-03 NORM(A)= 0.10528015D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2138836D-03 conv= 1.00D-06. RLE energy= -0.0654438172 DE(Corr)= -0.65290349E-01 E(CORR)= -1.0610553441 Delta=-4.31D-04 NORM(A)= 0.10534846D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5136161D-04 conv= 1.00D-06. RLE energy= -0.0654110031 DE(Corr)= -0.65426427E-01 E(CORR)= -1.0611914213 Delta=-1.36D-04 NORM(A)= 0.10534269D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5285185D-05 conv= 1.00D-06. RLE energy= -0.0654124353 DE(Corr)= -0.65411954E-01 E(CORR)= -1.0611769484 Delta= 1.45D-05 NORM(A)= 0.10534319D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.3130674D-06 conv= 1.00D-06. RLE energy= -0.0654130225 DE(Corr)= -0.65412698E-01 E(CORR)= -1.0611776926 Delta=-7.44D-07 NORM(A)= 0.10534332D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2626615D-06 conv= 1.00D-06. RLE energy= -0.0654128474 DE(Corr)= -0.65412922E-01 E(CORR)= -1.0611779170 Delta=-2.24D-07 NORM(A)= 0.10534329D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6533030D-07 conv= 1.00D-06. RLE energy= -0.0654128552 DE(Corr)= -0.65412852E-01 E(CORR)= -1.0611778470 Delta= 6.99D-08 NORM(A)= 0.10534330D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8048550D-08 conv= 1.00D-06. RLE energy= -0.0654128575 DE(Corr)= -0.65412856E-01 E(CORR)= -1.0611778510 Delta=-4.00D-09 NORM(A)= 0.10534330D+01 CI/CC converged in 10 iterations to DelEn=-4.00D-09 Conv= 1.00D-08 ErrA1= 2.80D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.256290D+00 ABAB 1 1 2 4 0.116139D+00 ABAB 1 1 4 2 0.116139D+00 Largest amplitude= 2.56D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.831531347379 Root 2 = 14.562009490925 Root 3 = 16.855939458527 Root 4 = 17.937932162802 Root 5 = 17.937932162802 Root 6 = 21.643086311131 Root 7 = 23.008904285757 Root 8 = 23.008904285757 Root 9 = 30.846738346821 Root 10 = 36.945048525941 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.29D-01 Max= 1.18D-01 Root I= 2 Norm= 3.30D-01 Max= 9.56D-02 Root I= 3 Norm= 4.63D-01 Max= 9.56D-02 Root I= 4 Norm= 3.34D-01 Max= 1.00D-01 Root I= 5 Norm= 3.97D-01 Max= 1.19D-01 Root I= 6 Norm= 3.89D-01 Max= 1.35D-01 Root I= 7 Norm= 3.49D-01 Max= 1.21D-01 Root I= 8 Norm= 3.49D-01 Max= 1.21D-01 Root I= 9 Norm= 3.69D-01 Max= 1.09D-01 Root I= 10 Norm= 4.83D-01 Max= 1.15D-01 Root I= 11 Norm= 9.16D-01 Max= 7.64D-01 Root I= 12 Norm= 9.16D-01 Max= 7.35D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 8.664218294095 Root 2 = 12.880748064365 Root 3 = 14.485281661558 Root 4 = 15.021247100913 Root 5 = 16.834656214304 Root 6 = 16.834656214304 Root 7 = 19.499090771994 Root 8 = 19.499090771994 Root 9 = 21.661812764837 Root 10 = 23.271677771250 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.42D-01 Max= 1.95D-02 Root I= 2 Norm= 3.74D-01 Max= 7.30D-02 Root I= 3 Norm= 3.30D-01 Max= 9.80D-02 Root I= 4 Norm= 1.70D-01 Max= 4.14D-02 Root I= 5 Norm= 1.44D-01 Max= 2.10D-02 Root I= 6 Norm= 1.46D-01 Max= 2.18D-02 Root I= 7 Norm= 1.79D-01 Max= 9.86D-02 Root I= 8 Norm= 1.79D-01 Max= 1.01D-01 Root I= 9 Norm= 1.89D-01 Max= 8.74D-02 Root I= 10 Norm= 5.46D-01 Max= 1.52D-01 Root I= 11 Norm= 7.63D-01 Max= 4.00D-01 Root I= 12 Norm= 7.63D-01 Max= 4.30D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 8.600704501869 Root 2 = 11.587486353335 Root 3 = 13.722956560283 Root 4 = 14.763830297959 Root 5 = 16.680591278158 Root 6 = 16.680591278158 Root 7 = 18.910698354089 Root 8 = 18.910698354089 Root 9 = 20.196751820823 Root 10 = 21.147685387307 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.12D-02 Max= 3.94D-03 Root I= 2 Norm= 1.07D-01 Max= 1.67D-02 Root I= 3 Norm= 6.83D-02 Max= 1.40D-02 Root I= 4 Norm= 3.58D-02 Max= 1.07D-02 Root I= 5 Norm= 4.68D-02 Max= 5.43D-03 Root I= 6 Norm= 4.70D-02 Max= 5.45D-03 Root I= 7 Norm= 5.06D-02 Max= 1.74D-02 Root I= 8 Norm= 5.06D-02 Max= 1.48D-02 Root I= 9 Norm= 7.45D-02 Max= 2.41D-02 Root I= 10 Norm= 1.65D-01 Max= 3.26D-02 Root I= 11 Norm= 7.45D-01 Max= 4.21D-01 Root I= 12 Norm= 7.45D-01 Max= 3.89D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 8.600173715669 Root 2 = 11.522267350397 Root 3 = 13.697428894594 Root 4 = 14.753596105103 Root 5 = 16.675434050234 Root 6 = 16.675434050234 Root 7 = 18.892081354712 Root 8 = 18.892081354712 Root 9 = 20.085217993552 Root 10 = 20.914292488838 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.54D-03 Max= 8.04D-04 Root I= 2 Norm= 1.84D-02 Max= 3.59D-03 Root I= 3 Norm= 1.28D-02 Max= 2.22D-03 Root I= 4 Norm= 6.07D-03 Max= 1.34D-03 Root I= 5 Norm= 7.89D-03 Max= 1.40D-03 Root I= 6 Norm= 7.89D-03 Max= 1.44D-03 Root I= 7 Norm= 1.02D-02 Max= 2.37D-03 Root I= 8 Norm= 1.02D-02 Max= 2.81D-03 Root I= 9 Norm= 2.53D-02 Max= 4.43D-03 Root I= 10 Norm= 6.76D-02 Max= 1.18D-02 Root I= 11 Norm= 7.38D-01 Max= 3.45D-01 Root I= 12 Norm= 7.38D-01 Max= 3.97D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 8.599863856173 Root 2 = 11.520648218776 Root 3 = 13.695935225840 Root 4 = 14.753629707387 Root 5 = 16.674784511107 Root 6 = 16.674784511107 Root 7 = 18.889234237235 Root 8 = 18.889234237235 Root 9 = 20.079101909618 Root 10 = 20.885569827406 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 8.72D-04 Max= 1.05D-04 Root I= 2 Norm= 2.63D-03 Max= 3.75D-04 Root I= 3 Norm= 1.90D-03 Max= 3.43D-04 Root I= 4 Norm= 1.03D-03 Max= 1.72D-04 Root I= 5 Norm= 1.89D-03 Max= 2.13D-04 Root I= 6 Norm= 1.56D-03 Max= 2.33D-04 Root I= 7 Norm= 1.90D-03 Max= 3.65D-04 Root I= 8 Norm= 1.90D-03 Max= 3.67D-04 Root I= 9 Norm= 5.08D-03 Max= 9.03D-04 Root I= 10 Norm= 1.50D-02 Max= 2.37D-03 Root I= 11 Norm= 7.15D-01 Max= 3.86D-01 Root I= 12 Norm= 7.15D-01 Max= 3.90D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 8.599820674007 Root 2 = 11.520667934087 Root 3 = 13.695868281299 Root 4 = 14.753626037040 Root 5 = 16.674774149187 Root 6 = 16.674774149191 Root 7 = 18.888730263526 Root 8 = 18.888730263526 Root 9 = 20.078559150186 Root 10 = 20.883081600389 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.43D-04 Max= 2.28D-05 Root I= 2 Norm= 4.21D-04 Max= 6.32D-05 Root I= 3 Norm= 2.81D-04 Max= 6.74D-05 Root I= 4 Norm= 1.26D-04 Max= 1.91D-05 Root I= 5 Norm= 5.85D-04 Max= 9.09D-05 Root I= 6 Norm= 5.83D-04 Max= 7.51D-05 Root I= 7 Norm= 3.67D-04 Max= 5.90D-05 Root I= 8 Norm= 3.67D-04 Max= 6.13D-05 Root I= 9 Norm= 1.08D-03 Max= 1.53D-04 Root I= 10 Norm= 2.99D-03 Max= 4.55D-04 Root I= 11 Norm= 7.72D-01 Max= 4.15D-01 Root I= 12 Norm= 7.72D-01 Max= 4.32D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 8.599808163042 Root 2 = 11.520697231516 Root 3 = 13.695873133134 Root 4 = 14.753622852853 Root 5 = 16.674795529438 Root 6 = 16.674795529438 Root 7 = 18.888745662977 Root 8 = 18.888745662977 Root 9 = 20.078572589955 Root 10 = 20.883102748158 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.43D-05 Max= 1.75D-06 Root I= 2 Norm= 8.17D-05 Max= 1.44D-05 Root I= 3 Norm= 5.26D-05 Max= 1.22D-05 Root I= 4 Norm= 1.53D-05 Max= 1.99D-06 Root I= 5 Norm= 1.12D-04 Max= 1.31D-05 Root I= 6 Norm= 1.20D-04 Max= 1.57D-05 Root I= 7 Norm= 3.94D-05 Max= 8.08D-06 Root I= 8 Norm= 3.94D-05 Max= 8.87D-06 Root I= 9 Norm= 1.55D-04 Max= 2.51D-05 Root I= 10 Norm= 8.95D-04 Max= 1.35D-04 Root I= 11 Norm= 7.41D-01 Max= 3.64D-01 Root I= 12 Norm= 7.41D-01 Max= 3.99D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 82, NNew= 12 Right eigenvalues (eV) at iteration 8 Root 1 = 8.599807453245 Root 2 = 11.520708493327 Root 3 = 13.695877398103 Root 4 = 14.753622344800 Root 5 = 16.674804038842 Root 6 = 16.674804038853 Root 7 = 18.888741883406 Root 8 = 18.888741883406 Root 9 = 20.078573642396 Root 10 = 20.883085184951 Norms of the Right Residuals Root I= 1 Norm= 1.77D-06 Max= 2.37D-07 Root I= 2 Norm= 1.41D-05 Max= 2.51D-06 Root I= 3 Norm= 1.09D-05 Max= 1.49D-06 Root I= 4 Norm= 1.69D-06 Max= 2.39D-07 Root I= 5 Norm= 2.45D-05 Max= 2.90D-06 Root I= 6 Norm= 2.42D-05 Max= 2.77D-06 Root I= 7 Norm= 4.06D-06 Max= 6.87D-07 Root I= 8 Norm= 4.05D-06 Max= 6.95D-07 Root I= 9 Norm= 2.43D-05 Max= 3.24D-06 Root I= 10 Norm= 2.36D-04 Max= 3.31D-05 New vectors created: 8 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 102, NOld= 94, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 8.599807448684 Root 2 = 11.520708927651 Root 3 = 13.695878114496 Root 4 = 14.753622323109 Root 5 = 16.674806291101 Root 6 = 16.674806291757 Root 7 = 18.888741782917 Root 8 = 18.888741782917 Root 9 = 20.078575093115 Root 10 = 20.883074716339 Norms of the Right Residuals Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 Root I= 2 Norm= 1.65D-06 Max= 3.42D-07 Root I= 3 Norm= 1.43D-06 Max= 2.42D-07 Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 Root I= 5 Norm= 2.79D-06 Max= 3.12D-07 Root I= 6 Norm= 2.79D-06 Max= 3.48D-07 Root I= 7 Norm= 5.15D-07 Max= 1.01D-07 Root I= 8 Norm= 5.07D-07 Max= 1.01D-07 Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 Root I= 10 Norm= 4.29D-05 Max= 8.20D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 107, NOld= 102, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 8.599807448684 Root 2 = 11.520708919478 Root 3 = 13.695878095630 Root 4 = 14.753622323109 Root 5 = 16.674806675318 Root 6 = 16.674806675318 Root 7 = 18.888741786970 Root 8 = 18.888741786970 Root 9 = 20.078575093115 Root 10 = 20.883073774466 Norms of the Right Residuals Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 Root I= 5 Norm= 5.45D-07 Max= 6.42D-08 Root I= 6 Norm= 5.47D-07 Max= 6.58D-08 Root I= 7 Norm= 1.87D-07 Max= 3.02D-08 Root I= 8 Norm= 1.87D-07 Max= 2.92D-08 Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 107, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.599807448685 Root 2 = 11.520708919478 Root 3 = 13.695878095630 Root 4 = 14.753622323109 Root 5 = 16.674806750087 Root 6 = 16.674806750087 Root 7 = 18.888741788521 Root 8 = 18.888741789127 Root 9 = 20.078575093115 Root 10 = 20.883073774466 Norms of the Right Residuals Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 Root I= 5 Norm= 2.57D-07 Max= 3.66D-08 Root I= 6 Norm= 2.62D-07 Max= 3.77D-08 Root I= 7 Norm= 1.73D-07 Max= 2.66D-08 Root I= 8 Norm= 1.75D-07 Max= 3.27D-08 Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 8.599807448685 Root 2 = 11.520708919478 Root 3 = 13.695878095630 Root 4 = 14.753622323109 Root 5 = 16.674806753324 Root 6 = 16.674806757739 Root 7 = 18.888741789139 Root 8 = 18.888741789139 Root 9 = 20.078575093115 Root 10 = 20.883073774466 Norms of the Right Residuals Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 Root I= 5 Norm= 1.74D-07 Max= 2.92D-08 Root I= 6 Norm= 1.28D-07 Max= 1.96D-08 Root I= 7 Norm= 1.60D-07 Max= 2.48D-08 Root I= 8 Norm= 1.58D-07 Max= 2.40D-08 Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 115, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 8.599807448684 Root 2 = 11.520708919478 Root 3 = 13.695878095630 Root 4 = 14.753622323108 Root 5 = 16.674806755938 Root 6 = 16.674806758060 Root 7 = 18.888741789139 Root 8 = 18.888741789139 Root 9 = 20.078575093115 Root 10 = 20.883073774466 Norms of the Right Residuals Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 Root I= 5 Norm= 1.58D-07 Max= 2.91D-08 Root I= 6 Norm= 1.26D-07 Max= 1.95D-08 Root I= 7 Norm= 1.75D-07 Max= 2.59D-08 Root I= 8 Norm= 1.65D-07 Max= 2.51D-08 Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 117, NNew= 3 Right eigenvalues (eV) at iteration 14 Root 1 = 8.599807448685 Root 2 = 11.520708919478 Root 3 = 13.695878095630 Root 4 = 14.753622323109 Root 5 = 16.674806756562 Root 6 = 16.674806758068 Root 7 = 18.888741789153 Root 8 = 18.888741789153 Root 9 = 20.078575093115 Root 10 = 20.883073774465 Norms of the Right Residuals Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 Root I= 5 Norm= 1.55D-07 Max= 2.94D-08 Root I= 6 Norm= 1.26D-07 Max= 1.93D-08 Root I= 7 Norm= 1.59D-07 Max= 2.51D-08 Root I= 8 Norm= 1.82D-07 Max= 2.84D-08 Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 120, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 8.599807448684 Root 2 = 11.520708919478 Root 3 = 13.695878095630 Root 4 = 14.753622323109 Root 5 = 16.674806756447 Root 6 = 16.674806758089 Root 7 = 18.888741789039 Root 8 = 18.888741789039 Root 9 = 20.078575093115 Root 10 = 20.883073774465 Norms of the Right Residuals Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 Root I= 5 Norm= 1.52D-07 Max= 2.95D-08 Root I= 6 Norm= 1.26D-07 Max= 1.93D-08 Root I= 7 Norm= 1.58D-07 Max= 2.48D-08 Root I= 8 Norm= 1.62D-07 Max= 2.40D-08 Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 124, NOld= 122, NNew= 2 Right eigenvalues (eV) at iteration 16 Root 1 = 8.599807448685 Root 2 = 11.520708919478 Root 3 = 13.695878095630 Root 4 = 14.753622323108 Root 5 = 16.674806756923 Root 6 = 16.674806758072 Root 7 = 18.888741789049 Root 8 = 18.888741789049 Root 9 = 20.078575093115 Root 10 = 20.883073774466 Norms of the Right Residuals Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 Root I= 5 Norm= 1.51D-07 Max= 2.96D-08 Root I= 6 Norm= 1.26D-07 Max= 1.99D-08 Root I= 7 Norm= 1.55D-07 Max= 2.34D-08 Root I= 8 Norm= 1.46D-07 Max= 2.22D-08 Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 125, NOld= 124, NNew= 1 Right eigenvalues (eV) at iteration 17 Root 1 = 8.599807448684 Root 2 = 11.520708919478 Root 3 = 13.695878095630 Root 4 = 14.753622323108 Root 5 = 16.674806757319 Root 6 = 16.674806758091 Root 7 = 18.888741789049 Root 8 = 18.888741789049 Root 9 = 20.078575093115 Root 10 = 20.883073774466 Norms of the Right Residuals Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 Root I= 5 Norm= 1.49D-07 Max= 2.93D-08 Root I= 6 Norm= 1.25D-07 Max= 1.99D-08 Root I= 7 Norm= 1.44D-07 Max= 2.39D-08 Root I= 8 Norm= 1.53D-07 Max= 2.46D-08 Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.316037122286 8.599807448684 144.170887873734 2 0.423378280890 11.520708919478 107.618540151106 3 0.503314280738 13.695878095630 90.526643619556 4 0.542185667541 14.753622323108 84.036438527916 5 0.612787899462 16.674806757319 74.354197530704 6 0.612787899490 16.674806758091 74.354197527259 7 0.694148518351 18.888741789049 65.639198696591 8 0.694148518351 18.888741789049 65.639198696591 9 0.737874089611 20.078575093115 61.749495154422 10 0.767438873434 20.883073774466 59.370660124564 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.5998 eV 144.17 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.690430 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.690430 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 0.115081 1 1 1 1 7 1 2 1 0.115081 ---------------------------------------------- Excited State 2: Singlet-A 11.5207 eV 107.62 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.278712 1 1 7 1 -0.159176 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.278712 1 1 7 1 -0.159176 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.810079 1 1 1 1 2 1 4 1 -0.232412 1 1 1 1 4 1 2 1 -0.232412 ---------------------------------------------- Excited State 3: Singlet-A 13.6959 eV 90.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.607768 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.607768 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.454886 1 1 1 1 3 1 3 1 0.101777 1 1 1 1 4 1 4 1 -0.125522 ---------------------------------------------- Excited State 4: Singlet-A 14.7536 eV 84.04 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.612005 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.612005 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.324056 1 1 1 1 3 1 2 1 0.324056 ---------------------------------------------- Excited State 5: Singlet-A 16.6748 eV 74.35 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.535597 1 1 6 1 -0.423281 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.535597 1 1 6 1 -0.423281 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.132682 1 1 1 1 8 1 2 1 0.132682 ---------------------------------------------- Excited State 6: Singlet-A 16.6748 eV 74.35 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.364064 1 1 6 1 0.577484 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.364064 1 1 6 1 0.577484 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 0.124320 1 1 1 1 9 1 2 1 0.124320 ---------------------------------------------- Excited State 7: Singlet-A 18.8887 eV 65.64 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.215774 1 1 9 1 0.422196 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.215774 1 1 9 1 0.422196 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.492005 1 1 1 1 4 1 5 1 0.161601 1 1 1 1 5 1 2 1 -0.492005 1 1 1 1 5 1 4 1 0.161601 ---------------------------------------------- Excited State 8: Singlet-A 18.8887 eV 65.64 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.442098 1 1 9 1 -0.171340 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.442098 1 1 9 1 -0.171340 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.492758 1 1 1 1 4 1 6 1 0.161849 1 1 1 1 6 1 2 1 -0.492758 1 1 1 1 6 1 4 1 0.161849 ---------------------------------------------- Excited State 9: Singlet-A 20.0786 eV 61.75 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.325336 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.325336 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.556592 1 1 1 1 3 1 2 1 0.556592 1 1 1 1 3 1 4 1 -0.236052 1 1 1 1 4 1 3 1 -0.236052 ---------------------------------------------- Excited State 10: Singlet-A 20.8831 eV 59.37 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.595016 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.595016 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.313832 1 1 1 1 2 1 4 1 0.209252 1 1 1 1 4 1 2 1 0.209252 1 1 1 1 4 1 4 1 -0.219535 Total Energy, E(EOM-CCSD) = -0.293738977590 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:36:08 2020, MaxMem= 33554432 cpu: 8.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 22 3.023562 Leave Link 108 at Fri Dec 4 12:36:08 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.600000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.600000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 391.7617971 391.7617971 Leave Link 202 at Fri Dec 4 12:36:09 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3307357554 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:36:09 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.07D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:36:09 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:36:09 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:36:09 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.05871203981414 Leave Link 401 at Fri Dec 4 12:36:09 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071905. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.986913617776286 DIIS: error= 2.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.986913617776286 IErMin= 1 ErrMin= 2.51D-03 ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 3.72D-05 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.764 Goal= None Shift= 0.000 GapD= 1.764 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.09D-05 MaxDP=1.58D-03 OVMax= 4.87D-03 Cycle 2 Pass 1 IDiag 1: E=-0.986968515550460 Delta-E= -0.000054897774 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.986968515550460 IErMin= 2 ErrMin= 3.88D-04 ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-07 BMatP= 3.72D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: -0.139D+00 0.114D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.138D+00 0.114D+01 Gap= 0.440 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=5.70D-04 DE=-5.49D-05 OVMax= 1.22D-03 Cycle 3 Pass 1 IDiag 1: E=-0.986970830020656 Delta-E= -0.000002314470 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.986970830020656 IErMin= 3 ErrMin= 3.11D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 8.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-01-0.251D+00 0.123D+01 Coeff: 0.251D-01-0.251D+00 0.123D+01 Gap= 0.440 Goal= None Shift= 0.000 RMSDP=5.81D-06 MaxDP=1.54D-04 DE=-2.31D-06 OVMax= 1.93D-04 Cycle 4 Pass 1 IDiag 1: E=-0.986970875441778 Delta-E= -0.000000045421 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.986970875441778 IErMin= 4 ErrMin= 2.86D-06 ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-11 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.337D-01-0.215D+00 0.118D+01 Coeff: -0.302D-02 0.337D-01-0.215D+00 0.118D+01 Gap= 0.440 Goal= None Shift= 0.000 RMSDP=6.60D-07 MaxDP=1.86D-05 DE=-4.54D-08 OVMax= 1.45D-05 Cycle 5 Pass 1 IDiag 1: E=-0.986970875711128 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.986970875711128 IErMin= 5 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 9.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.285D-02 0.197D-01-0.137D+00 0.112D+01 Coeff: 0.242D-03-0.285D-02 0.197D-01-0.137D+00 0.112D+01 Gap= 0.440 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=7.84D-07 DE=-2.69D-10 OVMax= 4.79D-07 Cycle 6 Pass 1 IDiag 1: E=-0.986970875711509 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.31D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.986970875711509 IErMin= 6 ErrMin= 7.31D-09 ErrMax= 7.31D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-16 BMatP= 1.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-04 0.263D-03-0.186D-02 0.140D-01-0.140D+00 0.113D+01 Coeff: -0.221D-04 0.263D-03-0.186D-02 0.140D-01-0.140D+00 0.113D+01 Gap= 0.440 Goal= None Shift= 0.000 RMSDP=1.20D-09 MaxDP=1.68D-08 DE=-3.81D-13 OVMax= 2.81D-08 SCF Done: E(RHF) = -0.986970875712 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.3875 KE= 7.113187757740D-01 PE=-2.490286306012D+00 EE= 4.612608991573D-01 Leave Link 502 at Fri Dec 4 12:36:11 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12568553D+02 Leave Link 801 at Fri Dec 4 12:36:11 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 7.812414247499730 Root 2 : 12.818140073257420 Root 3 : 14.792464113763990 Root 4 : 16.154177272154140 Root 5 : 16.154177272154160 Root 6 : 19.524721804656180 Root 7 : 21.007671948686370 Root 8 : 21.007671948686400 Root 9 : 28.684683553233140 Root 10 : 35.104922878104530 Root 11 : 36.375041831817450 Root 12 : 46.737224239524960 Root 13 : 50.007081319649810 Root 14 : 50.007081319650400 Root 15 : 54.002116235721300 Root 16 : 54.002116235721480 Root 17 : 54.476511079757690 Root 18 : 54.476511079759970 Root 19 : 55.443406205170380 Root 20 : 55.443406205170550 Root 21 : 60.729683410091630 Root 22 : 60.729683410091850 Root 23 : 62.297046114691010 Root 24 : 67.818019926167170 Root 25 : 72.456749171182270 Root 26 : 72.456749171182320 Root 27 : 83.968273713853020 Root 28 : 85.336593353578540 Root 29 : 96.047612866022500 Root 30 : 120.012381582303900 Root 31 : 120.012381582306300 Root 32 : 123.567685457779500 Root 33 : 123.567685457785200 Root 34 : 126.076174444021600 Root 35 : 130.819784086008200 Root 36 : 155.586974156222700 Root 37 : 155.586974156223100 Root 38 : 158.044192802378100 Root 39 : 160.321611673986500 Root 40 : 160.321611673986600 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. New state 4 was old state 5 Root 4 not converged, maximum delta is 0.165346997680911 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.165346997680911 Root 6 has converged. Root 7 not converged, maximum delta is 0.174639767779392 Root 8 not converged, maximum delta is 0.174639767779391 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.812369043702160 Change is -0.000045203797571 Root 2 : 12.818104148103910 Change is -0.000035925153511 Root 3 : 14.792380622446630 Change is -0.000083491317360 Root 4 : 16.154166985183740 Change is -0.000010286970421 Root 5 : 16.154166985183830 Change is -0.000010286970304 Root 6 : 19.524699454104410 Change is -0.000022350551768 Root 7 : 21.007658621277460 Change is -0.000013327408903 Root 8 : 21.007658621277620 Change is -0.000013327408776 Root 9 : 28.684647384688020 Change is -0.000036168545112 Root 10 : 35.104794386687000 Change is -0.000128491417524 Root 11 : 36.374923341862640 Change is -0.000118489954804 Root 12 : 46.737064859858580 Change is -0.000159379666386 Root 13 : 50.006907642823310 Change is -0.000173676826502 Root 14 : 50.006907642823760 Change is -0.000173676826641 Root 15 : 54.002017437892630 Change is -0.000098797828668 Root 16 : 54.002017437892910 Change is -0.000098797828565 Root 17 : 54.476416370285580 Change is -0.000094709472100 Root 18 : 54.476416370287840 Change is -0.000094709472136 Root 19 : 55.443250731975890 Change is -0.000155473194660 Root 20 : 55.443250731975990 Change is -0.000155473194394 Root 21 : 60.729434454111570 Change is -0.000248955980059 Root 22 : 60.729434454111680 Change is -0.000248955980168 Root 23 : 62.296940732631580 Change is -0.000105382059429 Root 24 : 67.817896089020310 Change is -0.000123837146860 Root 25 : 72.456463257888910 Change is -0.000285913293360 Root 26 : 72.456463257889000 Change is -0.000285913293323 Root 27 : 83.967488800722830 Change is -0.000784913130194 Root 28 : 85.335962141513460 Change is -0.000631212065080 Root 29 : 96.047083390305270 Change is -0.000529475717230 Root 30 : 120.011779452800600 Change is -0.000602129503313 Root 31 : 120.011779452803100 Change is -0.000602129503240 Root 32 : 123.567083172474900 Change is -0.000602285304655 Root 33 : 123.567083172480600 Change is -0.000602285304558 Root 34 : 126.075516380966600 Change is -0.000658063055053 Root 35 : 130.819239824754900 Change is -0.000544261253246 Root 36 : 155.586943415789200 Change is -0.000030740433484 Root 37 : 155.586943415789500 Change is -0.000030740433629 Root 38 : 158.044120677790400 Change is -0.000072124587667 Root 39 : 160.321607207078100 Change is -0.000004466908374 Root 40 : 160.321607207078100 Change is -0.000004466908446 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.2915 5.2509 1.0050 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.3582 0.1283 0.0465 4 1.3508 0.5230 0.0000 2.0983 0.8304 5 -0.5230 1.3508 0.0000 2.0983 0.8304 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.1989 0.0396 0.0278 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.3939 0.1552 0.3603 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0308 0.0009 0.0012 4 -0.5920 -0.2292 0.0000 0.4030 0.4526 5 0.2292 -0.5920 0.0000 0.4030 0.4526 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2354 0.0554 0.0350 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.3465 -0.8950 0.0000 5 0.8950 0.3465 0.0000 6 0.0000 0.0000 0.0000 7 -0.0904 0.6055 0.0000 8 -0.6055 -0.0904 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1910 0.0000 0.0000 0.0000 2 -0.8727 -0.8727 -0.7222 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0932 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 -0.8950 -0.3465 5 0.0000 0.0000 0.0000 0.0000 0.3465 -0.8950 6 -0.3067 -0.3067 2.0282 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 1.3502 0.2016 8 0.0000 0.0000 0.0000 0.0000 -0.2016 1.3502 9 0.0000 0.0000 -0.7117 0.0000 0.0000 0.0000 10 0.3155 0.3155 0.0884 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 -331.0187 331.0187 0.0000 0.0000 5 331.0187 -331.0187 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.9026 0.9026 0.6018 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0110 0.0110 0.0074 4 -0.7997 -0.1199 0.0000 0.9196 0.6130 5 -0.1199 -0.7997 0.0000 0.9196 0.6130 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0468 0.0468 0.0312 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 7.8124 eV 158.70 nm f=1.0050 =0.000 1 -> 2 0.70434 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.8181 eV 96.73 nm f=0.0000 =0.000 1 -> 3 0.70688 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 14.7924 eV 83.82 nm f=0.0465 =0.000 1 -> 4 0.70417 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 16.1542 eV 76.75 nm f=0.8304 =0.000 1 -> 5 0.52732 1 -> 6 0.47099 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 16.1542 eV 76.75 nm f=0.8304 =0.000 1 -> 5 0.47099 1 -> 6 -0.52732 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 19.5247 eV 63.50 nm f=0.0000 =0.000 1 -> 7 0.70614 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 21.0077 eV 59.02 nm f=0.0000 =0.000 1 -> 8 0.55278 1 -> 9 0.44061 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 21.0077 eV 59.02 nm f=0.0000 =0.000 1 -> 8 0.44061 1 -> 9 -0.55278 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 28.6846 eV 43.22 nm f=0.0278 =0.000 1 -> 10 0.70541 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.1048 eV 35.32 nm f=0.0000 =0.000 1 -> 11 0.70594 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.303106636210 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:36:13 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12568553D+02 Leave Link 801 at Fri Dec 4 12:36:13 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275809 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.3180516072D-01 E2= -0.4311206769D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1015778106D+01 E2 = -0.4311206769D-01 EUMP2 = -0.10300829433970D+01 Leave Link 804 at Fri Dec 4 12:36:14 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.13711862D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 7.8645992D-02 conv= 1.00D-06. RLE energy= -0.0570999294 E3= -0.11959098D-01 EUMP3= -0.10420420411D+01 E4(DQ)= -0.57413774D-02 UMP4(DQ)= -0.10477834185D+01 E4(SDQ)= -0.66770085D-02 UMP4(SDQ)= -0.10487190496D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.53673322E-01 E(Corr)= -1.0406441980 NORM(A)= 0.10361339D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.7220800D-02 conv= 1.00D-06. RLE energy= -0.0680358941 DE(Corr)= -0.62309621E-01 E(CORR)= -1.0492804967 Delta=-8.64D-03 NORM(A)= 0.10575844D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.4692934D-03 conv= 1.00D-06. RLE energy= -0.0679215310 DE(Corr)= -0.67650025E-01 E(CORR)= -1.0546209011 Delta=-5.34D-03 NORM(A)= 0.10590068D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3559112D-03 conv= 1.00D-06. RLE energy= -0.0682558814 DE(Corr)= -0.68069058E-01 E(CORR)= -1.0550399333 Delta=-4.19D-04 NORM(A)= 0.10598616D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7173396D-04 conv= 1.00D-06. RLE energy= -0.0682142249 DE(Corr)= -0.68234529E-01 E(CORR)= -1.0552054042 Delta=-1.65D-04 NORM(A)= 0.10597809D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8541874D-05 conv= 1.00D-06. RLE energy= -0.0682164673 DE(Corr)= -0.68215598E-01 E(CORR)= -1.0551864734 Delta= 1.89D-05 NORM(A)= 0.10597884D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.8513574D-06 conv= 1.00D-06. RLE energy= -0.0682172062 DE(Corr)= -0.68216815E-01 E(CORR)= -1.0551876902 Delta=-1.22D-06 NORM(A)= 0.10597900D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4130316D-06 conv= 1.00D-06. RLE energy= -0.0682169632 DE(Corr)= -0.68217076E-01 E(CORR)= -1.0551879519 Delta=-2.62D-07 NORM(A)= 0.10597896D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1219334D-07 conv= 1.00D-06. RLE energy= -0.0682169919 DE(Corr)= -0.68216979E-01 E(CORR)= -1.0551878551 Delta= 9.68D-08 NORM(A)= 0.10597897D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.4302584D-08 conv= 1.00D-06. RLE energy= -0.0682169940 DE(Corr)= -0.68216992E-01 E(CORR)= -1.0551878680 Delta=-1.29D-08 NORM(A)= 0.10597897D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.7375538D-09 conv= 1.00D-06. RLE energy= -0.0682169931 DE(Corr)= -0.68216993E-01 E(CORR)= -1.0551878690 Delta=-1.00D-09 NORM(A)= 0.10597897D+01 CI/CC converged in 11 iterations to DelEn=-1.00D-09 Conv= 1.00D-08 ErrA1= 4.74D-09 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.278293D+00 ABAB 1 1 2 4 0.119171D+00 ABAB 1 1 4 2 0.119171D+00 Largest amplitude= 2.78D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.713417036762 Root 2 = 14.543804123811 Root 3 = 16.705589680846 Root 4 = 17.909345835981 Root 5 = 17.909345835981 Root 6 = 21.354763109061 Root 7 = 22.808577653919 Root 8 = 22.808577653919 Root 9 = 30.512888773322 Root 10 = 36.949660536594 Norms of the Right Residuals Root I= 1 Norm= 4.32D-01 Max= 1.19D-01 Root I= 2 Norm= 3.30D-01 Max= 9.04D-02 Root I= 3 Norm= 4.61D-01 Max= 9.77D-02 Root I= 4 Norm= 3.32D-01 Max= 1.05D-01 Root I= 5 Norm= 3.32D-01 Max= 1.05D-01 Root I= 6 Norm= 3.90D-01 Max= 1.38D-01 Root I= 7 Norm= 3.64D-01 Max= 1.29D-01 Root I= 8 Norm= 3.66D-01 Max= 1.17D-01 Root I= 9 Norm= 3.69D-01 Max= 1.11D-01 Root I= 10 Norm= 4.89D-01 Max= 1.19D-01 New vectors created: 10 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 20, NOld= 10, NNew= 10 Right eigenvalues (eV) at iteration 2 Root 1 = 8.530664658498 Root 2 = 12.507791340863 Root 3 = 14.121965400908 Root 4 = 14.805776426166 Root 5 = 16.784350152954 Root 6 = 16.784350152954 Root 7 = 19.976589615736 Root 8 = 19.976589615737 Root 9 = 21.596142486547 Root 10 = 22.796919241060 Norms of the Right Residuals Root I= 1 Norm= 1.45D-01 Max= 1.99D-02 Root I= 2 Norm= 3.91D-01 Max= 8.05D-02 Root I= 3 Norm= 2.60D-01 Max= 8.11D-02 Root I= 4 Norm= 1.70D-01 Max= 4.59D-02 Root I= 5 Norm= 1.50D-01 Max= 2.41D-02 Root I= 6 Norm= 1.50D-01 Max= 2.44D-02 Root I= 7 Norm= 3.39D-01 Max= 5.73D-02 Root I= 8 Norm= 3.39D-01 Max= 5.88D-02 Root I= 9 Norm= 1.91D-01 Max= 9.36D-02 Root I= 10 Norm= 5.14D-01 Max= 1.44D-01 New vectors created: 10 Right Eigenvector. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 30, NOld= 20, NNew= 10 Right eigenvalues (eV) at iteration 3 Root 1 = 8.464268822837 Root 2 = 11.158263054143 Root 3 = 13.628486746528 Root 4 = 14.527403079393 Root 5 = 16.617033370927 Root 6 = 16.617033370928 Root 7 = 18.673150474333 Root 8 = 18.673150474333 Root 9 = 19.968883592865 Root 10 = 20.838412431320 Norms of the Right Residuals Root I= 1 Norm= 3.21D-02 Max= 4.46D-03 Root I= 2 Norm= 1.00D-01 Max= 1.58D-02 Root I= 3 Norm= 6.19D-02 Max= 1.24D-02 Root I= 4 Norm= 3.92D-02 Max= 1.15D-02 Root I= 5 Norm= 4.87D-02 Max= 6.41D-03 Root I= 6 Norm= 4.87D-02 Max= 6.42D-03 Root I= 7 Norm= 1.30D-01 Max= 1.75D-02 Root I= 8 Norm= 1.29D-01 Max= 1.77D-02 Root I= 9 Norm= 9.28D-02 Max= 2.69D-02 Root I= 10 Norm= 1.68D-01 Max= 3.43D-02 New vectors created: 10 Right Eigenvector. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 40, NOld= 30, NNew= 10 Right eigenvalues (eV) at iteration 4 Root 1 = 8.463569510221 Root 2 = 11.097828934591 Root 3 = 13.607840432649 Root 4 = 14.515739949099 Root 5 = 16.611569438181 Root 6 = 16.611569438181 Root 7 = 18.585038092078 Root 8 = 18.585038092078 Root 9 = 19.817600428707 Root 10 = 20.597541540864 Norms of the Right Residuals Root I= 1 Norm= 5.30D-03 Max= 7.60D-04 Root I= 2 Norm= 1.66D-02 Max= 3.13D-03 Root I= 3 Norm= 1.20D-02 Max= 1.88D-03 Root I= 4 Norm= 7.12D-03 Max= 1.48D-03 Root I= 5 Norm= 8.17D-03 Max= 1.59D-03 Root I= 6 Norm= 8.16D-03 Max= 1.56D-03 Root I= 7 Norm= 2.91D-02 Max= 4.20D-03 Root I= 8 Norm= 2.89D-02 Max= 3.72D-03 Root I= 9 Norm= 3.07D-02 Max= 5.12D-03 Root I= 10 Norm= 6.90D-02 Max= 1.26D-02 New vectors created: 10 Right Eigenvector. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 50, NOld= 40, NNew= 10 Right eigenvalues (eV) at iteration 5 Root 1 = 8.463209368348 Root 2 = 11.096042473232 Root 3 = 13.606349462274 Root 4 = 14.515294041759 Root 5 = 16.610793328406 Root 6 = 16.610793328406 Root 7 = 18.576314633973 Root 8 = 18.576314633973 Root 9 = 19.810904111124 Root 10 = 20.566448960696 Norms of the Right Residuals Root I= 1 Norm= 7.65D-04 Max= 1.12D-04 Root I= 2 Norm= 2.28D-03 Max= 3.25D-04 Root I= 3 Norm= 1.78D-03 Max= 3.23D-04 Root I= 4 Norm= 1.42D-03 Max= 2.13D-04 Root I= 5 Norm= 1.87D-03 Max= 2.74D-04 Root I= 6 Norm= 1.86D-03 Max= 2.82D-04 Root I= 7 Norm= 5.96D-03 Max= 7.35D-04 Root I= 8 Norm= 6.08D-03 Max= 7.50D-04 Root I= 9 Norm= 5.53D-03 Max= 1.17D-03 Root I= 10 Norm= 1.51D-02 Max= 2.23D-03 New vectors created: 10 Right Eigenvector. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 60, NOld= 50, NNew= 10 Right eigenvalues (eV) at iteration 6 Root 1 = 8.463154215308 Root 2 = 11.096008088136 Root 3 = 13.606276385690 Root 4 = 14.515316559860 Root 5 = 16.610751232898 Root 6 = 16.610751232898 Root 7 = 18.576026068604 Root 8 = 18.576026068604 Root 9 = 19.810427418873 Root 10 = 20.563723538830 Norms of the Right Residuals Root I= 1 Norm= 1.17D-04 Max= 1.72D-05 Root I= 2 Norm= 3.57D-04 Max= 5.08D-05 Root I= 3 Norm= 2.55D-04 Max= 6.01D-05 Root I= 4 Norm= 1.76D-04 Max= 2.54D-05 Root I= 5 Norm= 4.68D-04 Max= 7.19D-05 Root I= 6 Norm= 4.05D-04 Max= 6.68D-05 Root I= 7 Norm= 9.54D-04 Max= 1.45D-04 Root I= 8 Norm= 9.38D-04 Max= 1.54D-04 Root I= 9 Norm= 1.16D-03 Max= 2.12D-04 Root I= 10 Norm= 2.82D-03 Max= 4.73D-04 New vectors created: 10 Right Eigenvector. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 60, NNew= 10 Right eigenvalues (eV) at iteration 7 Root 1 = 8.463145397096 Root 2 = 11.096029686454 Root 3 = 13.606280409744 Root 4 = 14.515305625275 Root 5 = 16.610769877123 Root 6 = 16.610769877123 Root 7 = 18.576011214695 Root 8 = 18.576011214708 Root 9 = 19.810415592127 Root 10 = 20.563695461260 Norms of the Right Residuals Root I= 1 Norm= 1.21D-05 Max= 2.00D-06 Root I= 2 Norm= 6.98D-05 Max= 1.30D-05 Root I= 3 Norm= 4.69D-05 Max= 1.13D-05 Root I= 4 Norm= 2.52D-05 Max= 5.22D-06 Root I= 5 Norm= 1.11D-04 Max= 1.30D-05 Root I= 6 Norm= 1.11D-04 Max= 1.30D-05 Root I= 7 Norm= 2.36D-04 Max= 3.06D-05 Root I= 8 Norm= 2.36D-04 Max= 2.90D-05 Root I= 9 Norm= 2.10D-04 Max= 3.69D-05 Root I= 10 Norm= 8.71D-04 Max= 1.22D-04 New vectors created: 10 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 70, NNew= 10 Right eigenvalues (eV) at iteration 8 Root 1 = 8.463144855331 Root 2 = 11.096039188654 Root 3 = 13.606284101282 Root 4 = 14.515304987585 Root 5 = 16.610780058878 Root 6 = 16.610780059163 Root 7 = 18.576011633928 Root 8 = 18.576011633928 Root 9 = 19.810426380769 Root 10 = 20.563669357713 Norms of the Right Residuals Root I= 1 Norm= 1.52D-06 Max= 2.11D-07 Root I= 2 Norm= 1.17D-05 Max= 2.19D-06 Root I= 3 Norm= 1.05D-05 Max= 1.70D-06 Root I= 4 Norm= 2.91D-06 Max= 3.90D-07 Root I= 5 Norm= 2.02D-05 Max= 2.26D-06 Root I= 6 Norm= 2.02D-05 Max= 2.41D-06 Root I= 7 Norm= 3.58D-05 Max= 7.36D-06 Root I= 8 Norm= 5.31D-05 Max= 8.81D-06 Root I= 9 Norm= 3.10D-05 Max= 5.30D-06 Root I= 10 Norm= 2.39D-04 Max= 3.68D-05 New vectors created: 8 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 88, NOld= 80, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 8.463144851181 Root 2 = 11.096039470492 Root 3 = 13.606284791520 Root 4 = 14.515304916477 Root 5 = 16.610782914436 Root 6 = 16.610782914694 Root 7 = 18.576010883860 Root 8 = 18.576010883937 Root 9 = 19.810426206936 Root 10 = 20.563657875876 Norms of the Right Residuals Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 Root I= 2 Norm= 1.36D-06 Max= 2.97D-07 Root I= 3 Norm= 1.42D-06 Max= 2.40D-07 Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 Root I= 5 Norm= 3.38D-06 Max= 3.45D-07 Root I= 6 Norm= 3.38D-06 Max= 3.97D-07 Root I= 7 Norm= 9.06D-06 Max= 1.19D-06 Root I= 8 Norm= 9.06D-06 Max= 1.18D-06 Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 Root I= 10 Norm= 4.16D-05 Max= 8.48D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 93, NOld= 88, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 8.463144851182 Root 2 = 11.096039460470 Root 3 = 13.606284766316 Root 4 = 14.515304916477 Root 5 = 16.610783409029 Root 6 = 16.610783409029 Root 7 = 18.576011116753 Root 8 = 18.576011116753 Root 9 = 19.810426206936 Root 10 = 20.563656832537 Norms of the Right Residuals Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 Root I= 2 Norm= 1.29D-06 Max= 2.57D-07 Root I= 3 Norm= 1.01D-06 Max= 2.46D-07 Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 Root I= 5 Norm= 6.62D-07 Max= 8.16D-08 Root I= 6 Norm= 6.46D-07 Max= 7.95D-08 Root I= 7 Norm= 1.60D-06 Max= 2.23D-07 Root I= 8 Norm= 1.61D-06 Max= 2.37D-07 Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 Root I= 10 Norm= 6.11D-06 Max= 1.05D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 97, NOld= 93, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.463144851182 Root 2 = 11.096039460470 Root 3 = 13.606284766316 Root 4 = 14.515304916477 Root 5 = 16.610783497158 Root 6 = 16.610783498124 Root 7 = 18.576011339794 Root 8 = 18.576011341555 Root 9 = 19.810426206936 Root 10 = 20.563656832537 Norms of the Right Residuals Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 Root I= 2 Norm= 1.29D-06 Max= 2.57D-07 Root I= 3 Norm= 1.01D-06 Max= 2.46D-07 Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 Root I= 5 Norm= 2.34D-07 Max= 3.70D-08 Root I= 6 Norm= 2.09D-07 Max= 2.84D-08 Root I= 7 Norm= 3.66D-07 Max= 3.60D-08 Root I= 8 Norm= 3.05D-07 Max= 3.78D-08 Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 Root I= 10 Norm= 6.11D-06 Max= 1.05D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 101, NOld= 97, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 8.463144851181 Root 2 = 11.096039460470 Root 3 = 13.606284766316 Root 4 = 14.515304916477 Root 5 = 16.610783502498 Root 6 = 16.610783505227 Root 7 = 18.576011414142 Root 8 = 18.576011419010 Root 9 = 19.810426206936 Root 10 = 20.563656832537 Norms of the Right Residuals Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 Root I= 2 Norm= 1.29D-06 Max= 2.57D-07 Root I= 3 Norm= 1.01D-06 Max= 2.46D-07 Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 Root I= 5 Norm= 1.58D-07 Max= 2.72D-08 Root I= 6 Norm= 1.62D-07 Max= 2.71D-08 Root I= 7 Norm= 2.01D-07 Max= 2.76D-08 Root I= 8 Norm= 1.79D-07 Max= 3.07D-08 Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 Root I= 10 Norm= 6.11D-06 Max= 1.05D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 105, NOld= 101, NNew= 4 Right eigenvalues (eV) at iteration 13 Root 1 = 8.463144851182 Root 2 = 11.096039460470 Root 3 = 13.606284766316 Root 4 = 14.515304916477 Root 5 = 16.610783504443 Root 6 = 16.610783505467 Root 7 = 18.576011418755 Root 8 = 18.576011418755 Root 9 = 19.810426206936 Root 10 = 20.563656832537 Norms of the Right Residuals Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 Root I= 2 Norm= 1.29D-06 Max= 2.57D-07 Root I= 3 Norm= 1.01D-06 Max= 2.46D-07 Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 Root I= 5 Norm= 1.50D-07 Max= 2.54D-08 Root I= 6 Norm= 1.63D-07 Max= 2.65D-08 Root I= 7 Norm= 1.73D-07 Max= 2.87D-08 Root I= 8 Norm= 1.33D-07 Max= 2.73D-08 Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 Root I= 10 Norm= 6.11D-06 Max= 1.05D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 105, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 8.463144851181 Root 2 = 11.096039460470 Root 3 = 13.606284766316 Root 4 = 14.515304916477 Root 5 = 16.610783504443 Root 6 = 16.610783505467 Root 7 = 18.576011418530 Root 8 = 18.576011420506 Root 9 = 19.810426206936 Root 10 = 20.563656832537 Norms of the Right Residuals Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 Root I= 2 Norm= 1.29D-06 Max= 2.57D-07 Root I= 3 Norm= 1.01D-06 Max= 2.46D-07 Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 Root I= 5 Norm= 1.50D-07 Max= 2.54D-08 Root I= 6 Norm= 1.63D-07 Max= 2.65D-08 Root I= 7 Norm= 1.65D-07 Max= 2.29D-08 Root I= 8 Norm= 1.50D-07 Max= 2.51D-08 Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 Root I= 10 Norm= 6.11D-06 Max= 1.05D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 106, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 8.463144851181 Root 2 = 11.096039460470 Root 3 = 13.606284766316 Root 4 = 14.515304916477 Root 5 = 16.610783504443 Root 6 = 16.610783505467 Root 7 = 18.576011420365 Root 8 = 18.576011421209 Root 9 = 19.810426206936 Root 10 = 20.563656832537 Norms of the Right Residuals Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 Root I= 2 Norm= 1.29D-06 Max= 2.57D-07 Root I= 3 Norm= 1.01D-06 Max= 2.46D-07 Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 Root I= 5 Norm= 1.50D-07 Max= 2.54D-08 Root I= 6 Norm= 1.63D-07 Max= 2.65D-08 Root I= 7 Norm= 1.87D-07 Max= 2.59D-08 Root I= 8 Norm= 1.81D-07 Max= 3.30D-08 Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 Root I= 10 Norm= 6.11D-06 Max= 1.05D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 110, NOld= 108, NNew= 2 Right eigenvalues (eV) at iteration 16 Root 1 = 8.463144851181 Root 2 = 11.096039460470 Root 3 = 13.606284766316 Root 4 = 14.515304916477 Root 5 = 16.610783504443 Root 6 = 16.610783505467 Root 7 = 18.576011421266 Root 8 = 18.576011421266 Root 9 = 19.810426206936 Root 10 = 20.563656832537 Norms of the Right Residuals Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 Root I= 2 Norm= 1.29D-06 Max= 2.57D-07 Root I= 3 Norm= 1.01D-06 Max= 2.46D-07 Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 Root I= 5 Norm= 1.50D-07 Max= 2.54D-08 Root I= 6 Norm= 1.63D-07 Max= 2.65D-08 Root I= 7 Norm= 1.40D-07 Max= 2.02D-08 Root I= 8 Norm= 1.28D-07 Max= 2.32D-08 Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 Root I= 10 Norm= 6.11D-06 Max= 1.05D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.311014864021 8.463144851181 146.498954847372 2 0.407771964754 11.096039460470 111.737334734340 3 0.500021786326 13.606284766316 91.122734582870 4 0.533427663617 14.515304916477 85.416178478801 5 0.610435088109 16.610783504443 74.640782301954 6 0.610435088147 16.610783505467 74.640782297350 7 0.682655888304 18.576011421266 66.744245968787 8 0.682655888304 18.576011421266 66.744245968787 9 0.728019798938 19.810426206936 62.585320601830 10 0.755700516297 20.563656832537 60.292869381978 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.4631 eV 146.50 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.689569 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.689569 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 -0.119755 1 1 1 1 7 1 2 1 -0.119755 ---------------------------------------------- Excited State 2: Singlet-A 11.0960 eV 111.74 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.247074 1 1 7 1 -0.160275 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.247074 1 1 7 1 -0.160275 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.837448 1 1 1 1 2 1 4 1 -0.221420 1 1 1 1 4 1 2 1 -0.221420 ---------------------------------------------- Excited State 3: Singlet-A 13.6063 eV 91.12 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.618821 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.618821 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.415168 1 1 1 1 3 1 3 1 -0.100636 1 1 1 1 4 1 4 1 0.134132 ---------------------------------------------- Excited State 4: Singlet-A 14.5153 eV 85.42 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.604407 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.604407 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.338011 1 1 1 1 3 1 2 1 -0.338011 ---------------------------------------------- Excited State 5: Singlet-A 16.6108 eV 74.64 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.288988 1 1 6 1 0.615978 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.288988 1 1 6 1 0.615978 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.106176 1 1 1 1 2 1 9 1 -0.122062 1 1 1 1 8 1 2 1 -0.106176 1 1 1 1 9 1 2 1 -0.122062 ---------------------------------------------- Excited State 6: Singlet-A 16.6108 eV 74.64 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.449050 1 1 6 1 0.511172 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.449050 1 1 6 1 0.511172 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 -0.146124 1 1 1 1 9 1 2 1 -0.146124 ---------------------------------------------- Excited State 7: Singlet-A 18.5760 eV 66.74 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.467116 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.467116 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.469824 1 1 1 1 2 1 6 1 -0.172441 1 1 1 1 4 1 5 1 0.147248 1 1 1 1 5 1 2 1 -0.469824 1 1 1 1 5 1 4 1 0.147248 1 1 1 1 6 1 2 1 -0.172441 ---------------------------------------------- Excited State 8: Singlet-A 18.5760 eV 66.74 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.306496 1 1 9 1 0.354223 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.306496 1 1 9 1 0.354223 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.418552 1 1 1 1 2 1 6 1 -0.274381 1 1 1 1 4 1 5 1 -0.131179 1 1 1 1 5 1 2 1 0.418552 1 1 1 1 5 1 4 1 -0.131179 1 1 1 1 6 1 2 1 -0.274381 ---------------------------------------------- Excited State 9: Singlet-A 19.8104 eV 62.59 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.338492 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.338492 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.552673 1 1 1 1 3 1 2 1 0.552673 1 1 1 1 3 1 4 1 -0.223435 1 1 1 1 4 1 3 1 -0.223435 ---------------------------------------------- Excited State 10: Singlet-A 20.5637 eV 60.29 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.586673 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.586673 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.304315 1 1 1 1 2 1 4 1 -0.232544 1 1 1 1 4 1 2 1 -0.232544 1 1 1 1 4 1 4 1 0.223590 Total Energy, E(EOM-CCSD) = -0.299487352747 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:37:04 2020, MaxMem= 33554432 cpu: 7.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 23 3.118048 Leave Link 108 at Fri Dec 4 12:37:04 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.650000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.650000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 368.3784024 368.3784024 Leave Link 202 at Fri Dec 4 12:37:04 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3207134598 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:37:04 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.14D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:37:04 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:37:04 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:37:04 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.05192147656193 Leave Link 401 at Fri Dec 4 12:37:05 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071905. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.978384303513608 DIIS: error= 2.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.978384303513608 IErMin= 1 ErrMin= 2.33D-03 ErrMax= 2.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 3.20D-05 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.771 Goal= None Shift= 0.000 GapD= 1.771 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.94D-05 MaxDP=1.58D-03 OVMax= 4.64D-03 Cycle 2 Pass 1 IDiag 1: E=-0.978433277938919 Delta-E= -0.000048974425 Rises=F Damp=F DIIS: error= 3.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.978433277938919 IErMin= 2 ErrMin= 3.62D-04 ErrMax= 3.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-07 BMatP= 3.20D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03 Coeff-Com: -0.141D+00 0.114D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.141D+00 0.114D+01 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=5.64D-04 DE=-4.90D-05 OVMax= 1.18D-03 Cycle 3 Pass 1 IDiag 1: E=-0.978435389070773 Delta-E= -0.000002111132 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.978435389070773 IErMin= 3 ErrMin= 2.99D-05 ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 7.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-01-0.252D+00 0.123D+01 Coeff: 0.255D-01-0.252D+00 0.123D+01 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=5.69D-06 MaxDP=1.50D-04 DE=-2.11D-06 OVMax= 1.85D-04 Cycle 4 Pass 1 IDiag 1: E=-0.978435430128987 Delta-E= -0.000000041058 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.978435430128987 IErMin= 4 ErrMin= 2.50D-06 ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-11 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-02 0.338D-01-0.215D+00 0.118D+01 Coeff: -0.308D-02 0.338D-01-0.215D+00 0.118D+01 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=6.27D-07 MaxDP=1.75D-05 DE=-4.11D-08 OVMax= 1.35D-05 Cycle 5 Pass 1 IDiag 1: E=-0.978435430361822 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.978435430361822 IErMin= 5 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 8.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.290D-02 0.197D-01-0.137D+00 0.112D+01 Coeff: 0.251D-03-0.290D-02 0.197D-01-0.137D+00 0.112D+01 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=7.00D-07 DE=-2.33D-10 OVMax= 4.37D-07 Cycle 6 Pass 1 IDiag 1: E=-0.978435430362135 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.17D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.978435430362135 IErMin= 6 ErrMin= 7.17D-09 ErrMax= 7.17D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-16 BMatP= 1.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-04 0.280D-03-0.195D-02 0.146D-01-0.146D+00 0.113D+01 Coeff: -0.241D-04 0.280D-03-0.195D-02 0.146D-01-0.146D+00 0.113D+01 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=1.18D-09 MaxDP=1.62D-08 DE=-3.13D-13 OVMax= 2.79D-08 SCF Done: E(RHF) = -0.978435430362 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.3918 KE= 7.029889869351D-01 PE=-2.456399274062D+00 EE= 4.542613970137D-01 Leave Link 502 at Fri Dec 4 12:37:06 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12550523D+02 Leave Link 801 at Fri Dec 4 12:37:06 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 7.621001533245938 Root 2 : 12.735834327011050 Root 3 : 14.577992061444410 Root 4 : 16.064636571097120 Root 5 : 16.064636571097130 Root 6 : 19.172482521804540 Root 7 : 20.744085401462470 Root 8 : 20.744085401462510 Root 9 : 28.277262354828120 Root 10 : 35.013935091686300 Root 11 : 36.232227667029840 Root 12 : 46.385988764617890 Root 13 : 50.221306353870590 Root 14 : 50.221306353871430 Root 15 : 53.519693252546400 Root 16 : 53.519693252546430 Root 17 : 54.150159122615760 Root 18 : 54.150159122615880 Root 19 : 55.634406733752980 Root 20 : 55.634406733753040 Root 21 : 60.293943804744250 Root 22 : 60.293943804744470 Root 23 : 61.392012952420640 Root 24 : 66.544720679300650 Root 25 : 71.254442982090100 Root 26 : 71.254442982090400 Root 27 : 83.754452947539450 Root 28 : 85.174239211003520 Root 29 : 93.914473434174310 Root 30 : 119.768434726955100 Root 31 : 119.768434726956600 Root 32 : 123.443068149433300 Root 33 : 123.443068149434100 Root 34 : 126.066481551603500 Root 35 : 129.917799449628000 Root 36 : 156.590879965742400 Root 37 : 156.590879965743200 Root 38 : 158.334200220848400 Root 39 : 161.069625437817600 Root 40 : 161.069625437818000 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.482101083480705 Root 5 not converged, maximum delta is 0.482101083480705 Root 6 has converged. Root 7 not converged, maximum delta is 0.524861210323704 Root 8 not converged, maximum delta is 0.524861210323704 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.620956648536755 Change is -0.000044884709183 Root 2 : 12.735799126258590 Change is -0.000035200752462 Root 3 : 14.577911213207640 Change is -0.000080848236772 Root 4 : 16.064626868176740 Change is -0.000009702920374 Root 5 : 16.064626868176790 Change is -0.000009702920338 Root 6 : 19.172460897476480 Change is -0.000021624328062 Root 7 : 20.744072237678780 Change is -0.000013163783683 Root 8 : 20.744072237678900 Change is -0.000013163783608 Root 9 : 28.277225655180640 Change is -0.000036699647479 Root 10 : 35.013806809631850 Change is -0.000128282054451 Root 11 : 36.232112681134470 Change is -0.000114985895371 Root 12 : 46.385837827605440 Change is -0.000150937012445 Root 13 : 50.221144741443080 Change is -0.000161612427509 Root 14 : 50.221144741443160 Change is -0.000161612428264 Root 15 : 53.519600199841250 Change is -0.000093052705183 Root 16 : 53.519600199841260 Change is -0.000093052705134 Root 17 : 54.150065644303130 Change is -0.000093478312747 Root 18 : 54.150065644303180 Change is -0.000093478312584 Root 19 : 55.634258020893240 Change is -0.000148712859802 Root 20 : 55.634258020893260 Change is -0.000148712859717 Root 21 : 60.293705812329290 Change is -0.000237992415183 Root 22 : 60.293705812329390 Change is -0.000237992414869 Root 23 : 61.391906408275080 Change is -0.000106544145552 Root 24 : 66.544601513880960 Change is -0.000119165419695 Root 25 : 71.254167526443200 Change is -0.000275455646893 Root 26 : 71.254167526443300 Change is -0.000275455647099 Root 27 : 83.753694840195720 Change is -0.000758107343726 Root 28 : 85.173639956854460 Change is -0.000599254149071 Root 29 : 93.913941196116350 Change is -0.000532238057950 Root 30 : 119.767858089954200 Change is -0.000576637000886 Root 31 : 119.767858089955600 Change is -0.000576637000958 Root 32 : 123.442490067501800 Change is -0.000578081931531 Root 33 : 123.442490067502200 Change is -0.000578081931845 Root 34 : 126.065840581093300 Change is -0.000640970510255 Root 35 : 129.917287852242600 Change is -0.000511597385412 Root 36 : 156.590855795110100 Change is -0.000024170633010 Root 37 : 156.590855795110300 Change is -0.000024170632116 Root 38 : 158.334143309965400 Change is -0.000056910883004 Root 39 : 161.069621587340100 Change is -0.000003850477478 Root 40 : 161.069621587340400 Change is -0.000003850477574 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.3512 5.5281 1.0322 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.3367 0.1134 0.0405 4 -0.4730 1.3771 0.0000 2.1200 0.8344 5 1.3771 0.4730 0.0000 2.1200 0.8344 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.2160 0.0466 0.0323 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.3832 0.1468 0.3495 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0148 0.0002 0.0003 4 0.2049 -0.5966 0.0000 0.3979 0.4493 5 -0.5966 -0.2049 0.0000 0.3979 0.4493 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2475 0.0612 0.0393 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.9300 0.3194 0.0000 5 0.3194 -0.9300 0.0000 6 0.0000 0.0000 0.0000 7 -0.6428 -0.0225 0.0000 8 -0.0225 0.6428 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1947 0.0000 0.0000 0.0000 2 -0.8782 -0.8782 -0.7270 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0461 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.3194 -0.9300 5 0.0000 0.0000 0.0000 0.0000 -0.9300 -0.3194 6 -0.2951 -0.2951 2.0516 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.0481 1.3735 8 0.0000 0.0000 0.0000 0.0000 1.3735 0.0481 9 0.0000 0.0000 -0.7716 0.0000 0.0000 0.0000 10 0.2899 0.2899 0.1112 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 311.0723 -311.0745 0.0000 -0.0007 5 -311.0745 311.0723 0.0000 -0.0007 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.9009 0.9009 0.6006 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0050 0.0050 0.0033 4 -0.0969 -0.8215 0.0000 0.9184 0.6123 5 -0.8215 -0.0969 0.0000 0.9184 0.6123 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0534 0.0534 0.0356 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 7.6210 eV 162.69 nm f=1.0322 =0.000 1 -> 2 0.70397 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.7358 eV 97.35 nm f=0.0000 =0.000 1 -> 3 0.70687 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 14.5779 eV 85.05 nm f=0.0405 =0.000 1 -> 4 0.70381 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 16.0646 eV 77.18 nm f=0.8344 =0.000 1 -> 5 0.61237 1 -> 6 -0.35343 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 16.0646 eV 77.18 nm f=0.8344 =0.000 1 -> 5 0.35343 1 -> 6 0.61237 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 19.1725 eV 64.67 nm f=0.0000 =0.000 1 -> 7 0.70619 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 20.7441 eV 59.77 nm f=0.0000 =0.000 1 -> 8 0.67474 1 -> 9 -0.21083 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 20.7441 eV 59.77 nm f=0.0000 =0.000 1 -> 8 0.21083 1 -> 9 0.67474 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 28.2772 eV 43.85 nm f=0.0323 =0.000 1 -> 10 0.70540 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 35.0138 eV 35.41 nm f=0.0000 =0.000 1 -> 11 0.70600 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.308298349483 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:37:10 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12550523D+02 Leave Link 801 at Fri Dec 4 12:37:10 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275809 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.3409098793D-01 E2= -0.4416585354D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1016902644D+01 E2 = -0.4416585354D-01 EUMP2 = -0.10226012838997D+01 Leave Link 804 at Fri Dec 4 12:37:12 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.15056576D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 8.3296064D-02 conv= 1.00D-06. RLE energy= -0.0590213664 E3= -0.12652347D-01 EUMP3= -0.10352536313D+01 E4(DQ)= -0.62000366D-02 UMP4(DQ)= -0.10414536679D+01 E4(SDQ)= -0.72458670D-02 UMP4(SDQ)= -0.10424994982D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.55282303E-01 E(Corr)= -1.0337177334 NORM(A)= 0.10396225D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.0059759D-02 conv= 1.00D-06. RLE energy= -0.0710887818 DE(Corr)= -0.64665926E-01 E(CORR)= -1.0431013559 Delta=-9.38D-03 NORM(A)= 0.10645505D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.5846459D-03 conv= 1.00D-06. RLE energy= -0.0708194239 DE(Corr)= -0.70610303E-01 E(CORR)= -1.0490457339 Delta=-5.94D-03 NORM(A)= 0.10657857D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5227477D-03 conv= 1.00D-06. RLE energy= -0.0712238393 DE(Corr)= -0.70996732E-01 E(CORR)= -1.0494321625 Delta=-3.86D-04 NORM(A)= 0.10668537D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9761643D-04 conv= 1.00D-06. RLE energy= -0.0711707773 DE(Corr)= -0.71197510E-01 E(CORR)= -1.0496329407 Delta=-2.01D-04 NORM(A)= 0.10667411D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2371474D-05 conv= 1.00D-06. RLE energy= -0.0711742166 DE(Corr)= -0.71172751E-01 E(CORR)= -1.0496081815 Delta= 2.48D-05 NORM(A)= 0.10667524D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.3456663D-06 conv= 1.00D-06. RLE energy= -0.0711751254 DE(Corr)= -0.71174671E-01 E(CORR)= -1.0496101017 Delta=-1.92D-06 NORM(A)= 0.10667544D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5744649D-06 conv= 1.00D-06. RLE energy= -0.0711748014 DE(Corr)= -0.71174963E-01 E(CORR)= -1.0496103930 Delta=-2.91D-07 NORM(A)= 0.10667538D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.0082866D-07 conv= 1.00D-06. RLE energy= -0.0711748628 DE(Corr)= -0.71174834E-01 E(CORR)= -1.0496102648 Delta= 1.28D-07 NORM(A)= 0.10667540D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.1114310D-08 conv= 1.00D-06. RLE energy= -0.0711748632 DE(Corr)= -0.71174861E-01 E(CORR)= -1.0496102917 Delta=-2.69D-08 NORM(A)= 0.10667540D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.9372753D-09 conv= 1.00D-06. RLE energy= -0.0711748616 DE(Corr)= -0.71174862E-01 E(CORR)= -1.0496102925 Delta=-7.50D-10 NORM(A)= 0.10667540D+01 CI/CC converged in 11 iterations to DelEn=-7.50D-10 Conv= 1.00D-08 ErrA1= 5.94D-09 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.300929D+00 ABAB 1 1 2 4 0.121993D+00 ABAB 1 1 4 2 0.121993D+00 Largest amplitude= 3.01D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.611832228934 Root 2 = 14.535034914686 Root 3 = 16.575906953081 Root 4 = 17.894902696738 Root 5 = 17.894902696738 Root 6 = 21.081205974557 Root 7 = 22.623464564289 Root 8 = 22.623464564289 Root 9 = 30.185436770825 Root 10 = 36.944111307686 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.35D-01 Max= 1.20D-01 Root I= 2 Norm= 3.31D-01 Max= 8.73D-02 Root I= 3 Norm= 4.60D-01 Max= 9.97D-02 Root I= 4 Norm= 3.51D-01 Max= 9.61D-02 Root I= 5 Norm= 3.51D-01 Max= 1.02D-01 Root I= 6 Norm= 3.91D-01 Max= 1.40D-01 Root I= 7 Norm= 3.56D-01 Max= 1.26D-01 Root I= 8 Norm= 3.56D-01 Max= 1.28D-01 Root I= 9 Norm= 3.69D-01 Max= 1.14D-01 Root I= 10 Norm= 4.95D-01 Max= 1.23D-01 Root I= 11 Norm= 7.84D-01 Max= 5.53D-01 Root I= 12 Norm= 7.84D-01 Max= 6.41D-01 Root I= 13 Norm= 9.18D-01 Max= 8.43D-01 Root I= 14 Norm= 9.18D-01 Max= 8.34D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 8.412487437444 Root 2 = 12.069582726235 Root 3 = 13.899502970251 Root 4 = 14.618295744459 Root 5 = 16.656123273628 Root 6 = 16.656123273628 Root 7 = 18.855379730793 Root 8 = 18.855379730793 Root 9 = 21.604437436298 Root 10 = 22.366696027656 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.47D-01 Max= 2.06D-02 Root I= 2 Norm= 3.82D-01 Max= 7.98D-02 Root I= 3 Norm= 1.99D-01 Max= 6.99D-02 Root I= 4 Norm= 1.73D-01 Max= 4.93D-02 Root I= 5 Norm= 9.81D-02 Max= 3.55D-02 Root I= 6 Norm= 9.81D-02 Max= 3.54D-02 Root I= 7 Norm= 1.84D-01 Max= 1.03D-01 Root I= 8 Norm= 1.84D-01 Max= 9.38D-02 Root I= 9 Norm= 2.01D-01 Max= 9.75D-02 Root I= 10 Norm= 4.85D-01 Max= 1.35D-01 Root I= 11 Norm= 6.70D-01 Max= 5.72D-01 Root I= 12 Norm= 6.70D-01 Max= 6.15D-01 Root I= 13 Norm= 7.92D-01 Max= 4.14D-01 Root I= 14 Norm= 7.92D-01 Max= 3.86D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 8.343409529064 Root 2 = 10.761239460517 Root 3 = 13.553953356582 Root 4 = 14.313161682840 Root 5 = 16.558828277931 Root 6 = 16.558828277931 Root 7 = 18.310935532403 Root 8 = 18.310935532403 Root 9 = 19.777213137579 Root 10 = 20.544369656170 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.26D-02 Max= 4.55D-03 Root I= 2 Norm= 9.34D-02 Max= 1.47D-02 Root I= 3 Norm= 5.85D-02 Max= 1.14D-02 Root I= 4 Norm= 4.46D-02 Max= 1.17D-02 Root I= 5 Norm= 2.35D-02 Max= 5.90D-03 Root I= 6 Norm= 2.35D-02 Max= 5.43D-03 Root I= 7 Norm= 5.04D-02 Max= 1.31D-02 Root I= 8 Norm= 5.04D-02 Max= 1.65D-02 Root I= 9 Norm= 1.13D-01 Max= 2.82D-02 Root I= 10 Norm= 1.71D-01 Max= 3.61D-02 Root I= 11 Norm= 6.19D-01 Max= 5.06D-01 Root I= 12 Norm= 6.19D-01 Max= 4.48D-01 Root I= 13 Norm= 7.72D-01 Max= 3.58D-01 Root I= 14 Norm= 7.72D-01 Max= 4.45D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 8.342533912493 Root 2 = 10.705914162931 Root 3 = 13.536270260695 Root 4 = 14.299500546206 Root 5 = 16.556933637834 Root 6 = 16.556933637834 Root 7 = 18.293455168804 Root 8 = 18.293455168804 Root 9 = 19.583969635409 Root 10 = 20.299207179825 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.08D-03 Max= 7.70D-04 Root I= 2 Norm= 1.51D-02 Max= 2.69D-03 Root I= 3 Norm= 1.16D-02 Max= 1.97D-03 Root I= 4 Norm= 8.67D-03 Max= 1.49D-03 Root I= 5 Norm= 4.20D-03 Max= 9.04D-04 Root I= 6 Norm= 4.20D-03 Max= 9.00D-04 Root I= 7 Norm= 9.21D-03 Max= 2.62D-03 Root I= 8 Norm= 9.21D-03 Max= 2.37D-03 Root I= 9 Norm= 3.63D-02 Max= 6.49D-03 Root I= 10 Norm= 7.02D-02 Max= 1.34D-02 Root I= 11 Norm= 6.14D-01 Max= 5.10D-01 Root I= 12 Norm= 6.14D-01 Max= 5.08D-01 Root I= 13 Norm= 6.98D-01 Max= 3.21D-01 Root I= 14 Norm= 6.98D-01 Max= 2.94D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 8.342156535995 Root 2 = 10.704044459486 Root 3 = 13.534626673550 Root 4 = 14.298490124469 Root 5 = 16.556280863437 Root 6 = 16.556280863437 Root 7 = 18.290555349756 Root 8 = 18.290555349756 Root 9 = 19.576334121289 Root 10 = 20.265585009539 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 6.93D-04 Max= 1.09D-04 Root I= 2 Norm= 2.01D-03 Max= 3.37D-04 Root I= 3 Norm= 1.75D-03 Max= 3.04D-04 Root I= 4 Norm= 1.66D-03 Max= 2.57D-04 Root I= 5 Norm= 6.74D-04 Max= 1.16D-04 Root I= 6 Norm= 6.74D-04 Max= 1.14D-04 Root I= 7 Norm= 1.92D-03 Max= 2.91D-04 Root I= 8 Norm= 1.92D-03 Max= 3.47D-04 Root I= 9 Norm= 6.34D-03 Max= 1.38D-03 Root I= 10 Norm= 1.52D-02 Max= 2.30D-03 Root I= 11 Norm= 6.15D-01 Max= 5.66D-01 Root I= 12 Norm= 6.15D-01 Max= 5.59D-01 Root I= 13 Norm= 7.58D-01 Max= 4.34D-01 Root I= 14 Norm= 7.58D-01 Max= 3.51D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 8.342091234660 Root 2 = 10.703968882526 Root 3 = 13.534544711180 Root 4 = 14.298482517225 Root 5 = 16.556111543350 Root 6 = 16.556111543350 Root 7 = 18.290023921383 Root 8 = 18.290023921383 Root 9 = 19.575944181367 Root 10 = 20.262588552997 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.08D-04 Max= 1.63D-05 Root I= 2 Norm= 3.09D-04 Max= 4.58D-05 Root I= 3 Norm= 2.45D-04 Max= 5.35D-05 Root I= 4 Norm= 2.15D-04 Max= 3.42D-05 Root I= 5 Norm= 8.59D-05 Max= 1.77D-05 Root I= 6 Norm= 8.59D-05 Max= 1.57D-05 Root I= 7 Norm= 3.57D-04 Max= 5.90D-05 Root I= 8 Norm= 3.57D-04 Max= 4.44D-05 Root I= 9 Norm= 1.40D-03 Max= 2.53D-04 Root I= 10 Norm= 2.66D-03 Max= 4.69D-04 Root I= 11 Norm= 6.57D-01 Max= 5.55D-01 Root I= 12 Norm= 6.57D-01 Max= 6.03D-01 Root I= 13 Norm= 7.92D-01 Max= 3.65D-01 Root I= 14 Norm= 7.92D-01 Max= 4.41D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 8.342083433405 Root 2 = 10.703983483790 Root 3 = 13.534546530216 Root 4 = 14.298462510553 Root 5 = 16.556104710701 Root 6 = 16.556104710701 Root 7 = 18.290038883999 Root 8 = 18.290038884064 Root 9 = 19.575910289984 Root 10 = 20.262499241937 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.20D-05 Max= 2.05D-06 Root I= 2 Norm= 5.92D-05 Max= 1.14D-05 Root I= 3 Norm= 4.46D-05 Max= 1.04D-05 Root I= 4 Norm= 3.45D-05 Max= 5.77D-06 Root I= 5 Norm= 1.22D-05 Max= 2.67D-06 Root I= 6 Norm= 1.22D-05 Max= 2.65D-06 Root I= 7 Norm= 4.13D-05 Max= 6.91D-06 Root I= 8 Norm= 4.13D-05 Max= 9.13D-06 Root I= 9 Norm= 2.86D-04 Max= 4.62D-05 Root I= 10 Norm= 8.39D-04 Max= 1.17D-04 Root I= 11 Norm= 6.14D-01 Max= 5.60D-01 Root I= 12 Norm= 6.14D-01 Max= 5.58D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 94, NNew= 12 Right eigenvalues (eV) at iteration 8 Root 1 = 8.342082941323 Root 2 = 10.703990995508 Root 3 = 13.534549454639 Root 4 = 14.298461010166 Root 5 = 16.556104614047 Root 6 = 16.556104614047 Root 7 = 18.290034932304 Root 8 = 18.290034932304 Root 9 = 19.575923180339 Root 10 = 20.262466308230 Norms of the Right Residuals Root I= 1 Norm= 1.48D-06 Max= 2.03D-07 Root I= 2 Norm= 9.60D-06 Max= 1.90D-06 Root I= 3 Norm= 1.06D-05 Max= 1.94D-06 Root I= 4 Norm= 4.31D-06 Max= 6.02D-07 Root I= 5 Norm= 1.45D-06 Max= 3.24D-07 Root I= 6 Norm= 1.44D-06 Max= 2.50D-07 Root I= 7 Norm= 4.21D-06 Max= 9.49D-07 Root I= 8 Norm= 4.23D-06 Max= 7.77D-07 Root I= 9 Norm= 4.14D-05 Max= 7.21D-06 Root I= 10 Norm= 2.39D-04 Max= 3.81D-05 New vectors created: 8 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 106, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 8.342082937800 Root 2 = 10.703991183184 Root 3 = 13.534550142992 Root 4 = 14.298460923383 Root 5 = 16.556104758469 Root 6 = 16.556104760345 Root 7 = 18.290034737043 Root 8 = 18.290034737043 Root 9 = 19.575922607664 Root 10 = 20.262454116339 Norms of the Right Residuals Root I= 1 Norm= 1.08D-06 Max= 1.67D-07 Root I= 2 Norm= 1.14D-06 Max= 2.88D-07 Root I= 3 Norm= 1.46D-06 Max= 2.42D-07 Root I= 4 Norm= 3.04D-06 Max= 5.16D-07 Root I= 5 Norm= 3.16D-07 Max= 3.94D-08 Root I= 6 Norm= 2.65D-07 Max= 4.53D-08 Root I= 7 Norm= 6.95D-07 Max= 9.67D-08 Root I= 8 Norm= 7.48D-07 Max= 1.25D-07 Root I= 9 Norm= 4.65D-06 Max= 6.87D-07 Root I= 10 Norm= 4.07D-05 Max= 8.49D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 114, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 8.342082937800 Root 2 = 10.703991173657 Root 3 = 13.534550114253 Root 4 = 14.298460923382 Root 5 = 16.556104798567 Root 6 = 16.556104802337 Root 7 = 18.290034705366 Root 8 = 18.290034706727 Root 9 = 19.575922607664 Root 10 = 20.262452803580 Norms of the Right Residuals Root I= 1 Norm= 1.08D-06 Max= 1.67D-07 Root I= 2 Norm= 1.10D-06 Max= 2.68D-07 Root I= 3 Norm= 8.65D-07 Max= 2.48D-07 Root I= 4 Norm= 3.04D-06 Max= 5.16D-07 Root I= 5 Norm= 2.25D-07 Max= 3.09D-08 Root I= 6 Norm= 1.74D-07 Max= 3.05D-08 Root I= 7 Norm= 1.32D-07 Max= 2.30D-08 Root I= 8 Norm= 2.17D-07 Max= 3.01D-08 Root I= 9 Norm= 4.65D-06 Max= 6.87D-07 Root I= 10 Norm= 6.08D-06 Max= 1.02D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 119, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.342082937800 Root 2 = 10.703991173657 Root 3 = 13.534550114253 Root 4 = 14.298460923382 Root 5 = 16.556104804427 Root 6 = 16.556104808724 Root 7 = 18.290034701699 Root 8 = 18.290034702488 Root 9 = 19.575922607664 Root 10 = 20.262452803580 Norms of the Right Residuals Root I= 1 Norm= 1.08D-06 Max= 1.67D-07 Root I= 2 Norm= 1.10D-06 Max= 2.68D-07 Root I= 3 Norm= 8.65D-07 Max= 2.48D-07 Root I= 4 Norm= 3.04D-06 Max= 5.16D-07 Root I= 5 Norm= 1.95D-07 Max= 2.98D-08 Root I= 6 Norm= 1.57D-07 Max= 2.87D-08 Root I= 7 Norm= 1.30D-07 Max= 2.51D-08 Root I= 8 Norm= 1.68D-07 Max= 3.17D-08 Root I= 9 Norm= 4.65D-06 Max= 6.87D-07 Root I= 10 Norm= 6.08D-06 Max= 1.02D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 125, NOld= 123, NNew= 2 Right eigenvalues (eV) at iteration 12 Root 1 = 8.342082937800 Root 2 = 10.703991173657 Root 3 = 13.534550114253 Root 4 = 14.298460923383 Root 5 = 16.556104807075 Root 6 = 16.556104808703 Root 7 = 18.290034701650 Root 8 = 18.290034702547 Root 9 = 19.575922607664 Root 10 = 20.262452803580 Norms of the Right Residuals Root I= 1 Norm= 1.08D-06 Max= 1.67D-07 Root I= 2 Norm= 1.10D-06 Max= 2.68D-07 Root I= 3 Norm= 8.65D-07 Max= 2.48D-07 Root I= 4 Norm= 3.04D-06 Max= 5.16D-07 Root I= 5 Norm= 1.82D-07 Max= 2.92D-08 Root I= 6 Norm= 1.53D-07 Max= 2.87D-08 Root I= 7 Norm= 1.26D-07 Max= 2.43D-08 Root I= 8 Norm= 1.57D-07 Max= 3.04D-08 Root I= 9 Norm= 4.65D-06 Max= 6.87D-07 Root I= 10 Norm= 6.08D-06 Max= 1.02D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 126, NOld= 125, NNew= 1 Right eigenvalues (eV) at iteration 13 Root 1 = 8.342082937800 Root 2 = 10.703991173657 Root 3 = 13.534550114253 Root 4 = 14.298460923383 Root 5 = 16.556104807147 Root 6 = 16.556104808763 Root 7 = 18.290034701650 Root 8 = 18.290034702547 Root 9 = 19.575922607664 Root 10 = 20.262452803580 Norms of the Right Residuals Root I= 1 Norm= 1.08D-06 Max= 1.67D-07 Root I= 2 Norm= 1.10D-06 Max= 2.68D-07 Root I= 3 Norm= 8.65D-07 Max= 2.48D-07 Root I= 4 Norm= 3.04D-06 Max= 5.16D-07 Root I= 5 Norm= 1.84D-07 Max= 2.96D-08 Root I= 6 Norm= 1.48D-07 Max= 2.87D-08 Root I= 7 Norm= 1.26D-07 Max= 2.43D-08 Root I= 8 Norm= 1.57D-07 Max= 3.04D-08 Root I= 9 Norm= 4.65D-06 Max= 6.87D-07 Root I= 10 Norm= 6.08D-06 Max= 1.02D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.306565920373 8.342082937800 148.624975880062 2 0.393364454691 10.703991173657 115.829867131370 3 0.497385586255 13.534550114253 91.605695420517 4 0.525458793154 14.298460923383 86.711561619367 5 0.608425682870 16.556104807147 74.887293228827 6 0.608425682929 16.556104808763 74.887293221519 7 0.672146436779 18.290034701650 67.787836143806 8 0.672146436812 18.290034702547 67.787836140483 9 0.719401949862 19.575922607664 63.335041738191 10 0.744631471426 20.262452803580 61.189130824327 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.3421 eV 148.62 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.688602 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.688602 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 0.124423 1 1 1 1 7 1 2 1 0.124423 ---------------------------------------------- Excited State 2: Singlet-A 10.7040 eV 115.83 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.225068 1 1 7 1 -0.160293 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.225068 1 1 7 1 -0.160293 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.856469 1 1 1 1 2 1 4 1 -0.210380 1 1 1 1 4 1 2 1 -0.210380 ---------------------------------------------- Excited State 3: Singlet-A 13.5346 eV 91.61 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.623902 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.623902 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.386824 1 1 1 1 2 1 4 1 0.105953 1 1 1 1 4 1 2 1 0.105953 1 1 1 1 4 1 4 1 -0.141242 ---------------------------------------------- Excited State 4: Singlet-A 14.2985 eV 86.71 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.597078 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.597078 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.350962 1 1 1 1 3 1 2 1 0.350962 ---------------------------------------------- Excited State 5: Singlet-A 16.5561 eV 74.89 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.633805 1 1 6 1 0.240366 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.633805 1 1 6 1 0.240366 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.156717 1 1 1 1 8 1 2 1 0.156717 ---------------------------------------------- Excited State 6: Singlet-A 16.5561 eV 74.89 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.671212 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.671212 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 -0.169033 1 1 1 1 9 1 2 1 -0.169033 ---------------------------------------------- Excited State 7: Singlet-A 18.2900 eV 67.79 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.377975 1 1 9 1 -0.268677 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.377975 1 1 9 1 -0.268677 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.433827 1 1 1 1 2 1 6 1 0.261678 1 1 1 1 4 1 5 1 0.129998 1 1 1 1 5 1 2 1 -0.433827 1 1 1 1 5 1 4 1 0.129998 1 1 1 1 6 1 2 1 0.261678 ---------------------------------------------- Excited State 8: Singlet-A 18.2900 eV 67.79 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.325871 1 1 9 1 0.329940 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.325871 1 1 9 1 0.329940 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.327929 1 1 1 1 2 1 6 1 -0.386191 1 1 1 1 4 1 6 1 0.115724 1 1 1 1 5 1 2 1 -0.327929 1 1 1 1 6 1 2 1 -0.386191 1 1 1 1 6 1 4 1 0.115724 ---------------------------------------------- Excited State 9: Singlet-A 19.5759 eV 63.34 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.350459 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.350459 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.548146 1 1 1 1 3 1 2 1 0.548146 1 1 1 1 3 1 4 1 -0.211320 1 1 1 1 4 1 3 1 -0.211320 ---------------------------------------------- Excited State 10: Singlet-A 20.2625 eV 61.19 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.579338 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.579338 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.293927 1 1 1 1 2 1 4 1 0.252118 1 1 1 1 4 1 2 1 0.252118 1 1 1 1 4 1 4 1 -0.224804 Total Energy, E(EOM-CCSD) = -0.304978821068 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:38:25 2020, MaxMem= 33554432 cpu: 8.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 24 3.212534 Leave Link 108 at Fri Dec 4 12:38:25 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.700000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.700000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 347.0277511 347.0277511 Leave Link 202 at Fri Dec 4 12:38:25 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3112807109 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:38:26 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.21D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:38:26 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:38:26 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:38:26 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.04540458725392 Leave Link 401 at Fri Dec 4 12:38:27 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071905. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.970116901379179 DIIS: error= 2.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.970116901379179 IErMin= 1 ErrMin= 2.17D-03 ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-05 BMatP= 2.76D-05 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.783 Goal= None Shift= 0.000 GapD= 1.783 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.81D-05 MaxDP=1.58D-03 OVMax= 4.43D-03 Cycle 2 Pass 1 IDiag 1: E=-0.970160678102428 Delta-E= -0.000043776723 Rises=F Damp=F DIIS: error= 3.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.970160678102428 IErMin= 2 ErrMin= 3.37D-04 ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-07 BMatP= 2.76D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 Coeff-Com: -0.144D+00 0.114D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.143D+00 0.114D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=5.56D-04 DE=-4.38D-05 OVMax= 1.13D-03 Cycle 3 Pass 1 IDiag 1: E=-0.970162603623971 Delta-E= -0.000001925522 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.970162603623971 IErMin= 3 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 6.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-01-0.253D+00 0.123D+01 Coeff: 0.259D-01-0.253D+00 0.123D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=1.46D-04 DE=-1.93D-06 OVMax= 1.77D-04 Cycle 4 Pass 1 IDiag 1: E=-0.970162640716507 Delta-E= -0.000000037093 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.970162640716507 IErMin= 4 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-11 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-02 0.340D-01-0.214D+00 0.118D+01 Coeff: -0.314D-02 0.340D-01-0.214D+00 0.118D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=1.65D-05 DE=-3.71D-08 OVMax= 1.26D-05 Cycle 5 Pass 1 IDiag 1: E=-0.970162640918071 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.970162640918071 IErMin= 5 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 7.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.299D-02 0.200D-01-0.137D+00 0.112D+01 Coeff: 0.263D-03-0.299D-02 0.200D-01-0.137D+00 0.112D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=6.19D-07 DE=-2.02D-10 OVMax= 3.96D-07 Cycle 6 Pass 1 IDiag 1: E=-0.970162640918327 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.96D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.970162640918327 IErMin= 6 ErrMin= 6.96D-09 ErrMax= 6.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-16 BMatP= 1.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-04 0.304D-03-0.207D-02 0.153D-01-0.153D+00 0.114D+01 Coeff: -0.266D-04 0.304D-03-0.207D-02 0.153D-01-0.153D+00 0.114D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.15D-09 MaxDP=1.55D-08 DE=-2.57D-13 OVMax= 2.74D-08 SCF Done: E(RHF) = -0.970162640918 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.3948 KE= 6.955449769186D-01 PE=-2.424572324284D+00 EE= 4.475839955115D-01 Leave Link 502 at Fri Dec 4 12:38:29 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12533884D+02 Leave Link 801 at Fri Dec 4 12:38:29 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 4 was old state 5 New state 5 was old state 4 Excitation Energies [eV] at current iteration: Root 1 : 7.441009624971014 Root 2 : 12.658780573986420 Root 3 : 14.378824702899210 Root 4 : 15.984686757820620 Root 5 : 15.984686757820630 Root 6 : 18.828657527133040 Root 7 : 20.491277522461290 Root 8 : 20.491277522461300 Root 9 : 27.874986522349330 Root 10 : 34.911675290990370 Root 11 : 36.101706703518600 Root 12 : 46.070491553037100 Root 13 : 50.496056571025430 Root 14 : 50.496056571025640 Root 15 : 53.096634694460720 Root 16 : 53.096634694460930 Root 17 : 53.851161870879200 Root 18 : 53.851161870879490 Root 19 : 55.816894650297240 Root 20 : 55.816894650297470 Root 21 : 59.892142405925150 Root 22 : 59.892142405925490 Root 23 : 60.490356472954690 Root 24 : 65.379665392190290 Root 25 : 70.094264228310480 Root 26 : 70.094264228310540 Root 27 : 83.572415033967870 Root 28 : 84.998972127536110 Root 29 : 91.856681670528430 Root 30 : 119.590621612114800 Root 31 : 119.590621612114900 Root 32 : 123.333886292070300 Root 33 : 123.333886292071400 Root 34 : 125.389715553622200 Root 35 : 129.166536104385700 Root 36 : 157.590645628901300 Root 37 : 157.590645628901400 Root 38 : 159.219882094208500 Root 39 : 161.679894278796900 Root 40 : 161.679894278797000 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.103227235058286 Root 5 not converged, maximum delta is 0.103227235058286 Root 6 has converged. Root 7 not converged, maximum delta is 0.190855719091825 Root 8 not converged, maximum delta is 0.190855719091825 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.440965190227938 Change is -0.000044434743076 Root 2 : 12.658745811080890 Change is -0.000034762905533 Root 3 : 14.378746518380980 Change is -0.000078184518231 Root 4 : 15.984677340556770 Change is -0.000009417263848 Root 5 : 15.984677340556820 Change is -0.000009417263806 Root 6 : 18.828636707669690 Change is -0.000020819463353 Root 7 : 20.491264627931570 Change is -0.000012894529718 Root 8 : 20.491264627931580 Change is -0.000012894529721 Root 9 : 27.874949473242690 Change is -0.000037049106642 Root 10 : 34.911546558139940 Change is -0.000128732850432 Root 11 : 36.101594767373570 Change is -0.000111936145032 Root 12 : 46.070351050886970 Change is -0.000140502150131 Root 13 : 50.495907044063650 Change is -0.000149526961787 Root 14 : 50.495907044063780 Change is -0.000149526961853 Root 15 : 53.096545495126210 Change is -0.000089199334516 Root 16 : 53.096545495126530 Change is -0.000089199334408 Root 17 : 53.851069026969730 Change is -0.000092843909467 Root 18 : 53.851069026970160 Change is -0.000092843909328 Root 19 : 55.816751469504480 Change is -0.000143180792763 Root 20 : 55.816751469504730 Change is -0.000143180792739 Root 21 : 59.891914721716060 Change is -0.000227684209086 Root 22 : 59.891914721716160 Change is -0.000227684209328 Root 23 : 60.490249572512560 Change is -0.000106900442134 Root 24 : 65.379550401350400 Change is -0.000114990839891 Root 25 : 70.094000273130390 Change is -0.000263955180089 Root 26 : 70.094000273130430 Change is -0.000263955180101 Root 27 : 83.571679553531810 Change is -0.000735480436069 Root 28 : 84.998410097793060 Change is -0.000562029743049 Root 29 : 91.856140001563830 Change is -0.000541668964596 Root 30 : 119.590066784780800 Change is -0.000554827334004 Root 31 : 119.590066784780800 Change is -0.000554827334077 Root 32 : 123.333328499525100 Change is -0.000557792545239 Root 33 : 123.333328499526500 Change is -0.000557792544973 Root 34 : 125.389105430463900 Change is -0.000610123158259 Root 35 : 129.166050671804900 Change is -0.000485432580750 Root 36 : 157.590626908975100 Change is -0.000018719926324 Root 37 : 157.590626908975100 Change is -0.000018719926203 Root 38 : 159.219825561961100 Change is -0.000056532247382 Root 39 : 161.679890833142100 Change is -0.000003445654733 Root 40 : 161.679890833142300 Change is -0.000003445654733 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.4108 5.8121 1.0595 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.3163 0.1000 0.0352 4 0.8433 1.1954 0.0000 2.1401 0.8381 5 -1.1954 0.8433 0.0000 2.1401 0.8381 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.2333 0.0544 0.0372 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.3724 0.1387 0.3381 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0002 0.0000 0.0000 4 -0.3613 -0.5122 0.0000 0.3930 0.4460 5 0.5122 -0.3613 0.0000 0.3930 0.4460 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2591 0.0671 0.0437 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.8228 -0.5804 0.0000 5 0.5804 0.8228 0.0000 6 0.0000 0.0000 0.0000 7 0.2828 0.6121 0.0000 8 -0.6121 0.2828 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1964 0.0000 0.0000 0.0000 2 -0.8830 -0.8830 -0.7318 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 -0.5804 -0.8228 5 0.0000 0.0000 0.0000 0.0000 0.8228 -0.5804 6 -0.2833 -0.2833 2.0749 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 1.2562 -0.5803 8 0.0000 0.0000 0.0000 0.0000 0.5803 1.2562 9 0.0000 0.0000 -0.8323 0.0000 0.0000 0.0000 10 0.2642 0.2642 0.1367 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 -490.6540 490.6546 0.0000 0.0002 5 490.6546 -490.6540 0.0000 0.0002 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8978 0.8978 0.5985 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0001 -0.0001 0.0000 4 -0.3047 -0.6123 0.0000 0.9170 0.6114 5 -0.6123 -0.3047 0.0000 0.9170 0.6114 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0605 0.0605 0.0403 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 7.4410 eV 166.62 nm f=1.0595 =0.000 1 -> 2 0.70361 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.6587 eV 97.94 nm f=0.0000 =0.000 1 -> 3 0.70686 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 14.3787 eV 86.23 nm f=0.0352 =0.000 1 -> 4 0.70345 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.9847 eV 77.56 nm f=0.8381 =0.000 1 -> 5 0.51076 1 -> 6 0.48891 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9847 eV 77.56 nm f=0.8381 =0.000 1 -> 5 -0.48891 1 -> 6 0.51076 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 18.8286 eV 65.85 nm f=0.0000 =0.000 1 -> 7 0.70623 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 20.4913 eV 60.51 nm f=0.0000 =0.000 1 -> 8 0.68447 1 -> 9 -0.17673 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 20.4913 eV 60.51 nm f=0.0000 =0.000 1 -> 8 0.17673 1 -> 9 0.68447 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 27.8749 eV 44.48 nm f=0.0372 =0.000 1 -> 10 0.70540 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 34.9115 eV 35.51 nm f=0.0000 =0.000 1 -> 11 0.70606 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.312813143670 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:38:33 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12533884D+02 Leave Link 801 at Fri Dec 4 12:38:33 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275809 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.3654016671D-01 E2= -0.4527787555D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1018106167D+01 E2 = -0.4527787555D-01 EUMP2 = -0.10154405164647D+01 Leave Link 804 at Fri Dec 4 12:38:33 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.16544611D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 8.8111585D-02 conv= 1.00D-06. RLE energy= -0.0610502113 E3= -0.13386283D-01 EUMP3= -0.10288267990D+01 E4(DQ)= -0.66866901D-02 UMP4(DQ)= -0.10355134891D+01 E4(SDQ)= -0.78524060D-02 UMP4(SDQ)= -0.10366792050D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.56975460E-01 E(Corr)= -1.0271381007 NORM(A)= 0.10434227D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.2994808D-02 conv= 1.00D-06. RLE energy= -0.0743284868 DE(Corr)= -0.67154157E-01 E(CORR)= -1.0373167978 Delta=-1.02D-02 NORM(A)= 0.10722517D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.6940052D-03 conv= 1.00D-06. RLE energy= -0.0738543107 DE(Corr)= -0.73737900E-01 E(CORR)= -1.0439005406 Delta=-6.58D-03 NORM(A)= 0.10731415D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7207173D-03 conv= 1.00D-06. RLE energy= -0.0743428499 DE(Corr)= -0.74067154E-01 E(CORR)= -1.0442297951 Delta=-3.29D-04 NORM(A)= 0.10744737D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.3162721D-04 conv= 1.00D-06. RLE energy= -0.0742750800 DE(Corr)= -0.74310243E-01 E(CORR)= -1.0444728835 Delta=-2.43D-04 NORM(A)= 0.10743176D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.7223022D-05 conv= 1.00D-06. RLE energy= -0.0742802204 DE(Corr)= -0.74277897E-01 E(CORR)= -1.0444405379 Delta= 3.23D-05 NORM(A)= 0.10743343D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.8419117D-06 conv= 1.00D-06. RLE energy= -0.0742813303 DE(Corr)= -0.74280820E-01 E(CORR)= -1.0444434610 Delta=-2.92D-06 NORM(A)= 0.10743367D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7360061D-06 conv= 1.00D-06. RLE energy= -0.0742809225 DE(Corr)= -0.74281136E-01 E(CORR)= -1.0444437773 Delta=-3.16D-07 NORM(A)= 0.10743359D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.3669159D-07 conv= 1.00D-06. RLE energy= -0.0742810264 DE(Corr)= -0.74280977E-01 E(CORR)= -1.0444436177 Delta= 1.60D-07 NORM(A)= 0.10743362D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.1444643D-08 conv= 1.00D-06. RLE energy= -0.0742810237 DE(Corr)= -0.74281022E-01 E(CORR)= -1.0444436632 Delta=-4.55D-08 NORM(A)= 0.10743362D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.2909403D-09 conv= 1.00D-06. RLE energy= -0.0742810214 DE(Corr)= -0.74281022E-01 E(CORR)= -1.0444436632 Delta= 8.07D-12 NORM(A)= 0.10743362D+01 CI/CC converged in 11 iterations to DelEn= 8.07D-12 Conv= 1.00D-08 ErrA1= 8.29D-09 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.324125D+00 ABAB 1 1 2 4 0.124619D+00 ABAB 1 1 4 2 0.124619D+00 Largest amplitude= 3.24D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.526073943247 Root 2 = 14.535434011161 Root 3 = 16.465577004663 Root 4 = 17.893997907884 Root 5 = 17.893997907884 Root 6 = 20.819531264214 Root 7 = 22.453063014712 Root 8 = 22.453063014712 Root 9 = 29.866966065329 Root 10 = 36.931871438631 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.37D-01 Max= 1.21D-01 Root I= 2 Norm= 3.32D-01 Max= 9.03D-02 Root I= 3 Norm= 4.60D-01 Max= 1.02D-01 Root I= 4 Norm= 3.64D-01 Max= 1.23D-01 Root I= 5 Norm= 3.64D-01 Max= 1.03D-01 Root I= 6 Norm= 3.92D-01 Max= 1.42D-01 Root I= 7 Norm= 3.73D-01 Max= 1.36D-01 Root I= 8 Norm= 3.73D-01 Max= 1.20D-01 Root I= 9 Norm= 3.70D-01 Max= 1.16D-01 Root I= 10 Norm= 5.02D-01 Max= 1.27D-01 Root I= 11 Norm= 8.19D-01 Max= 6.95D-01 Root I= 12 Norm= 8.19D-01 Max= 6.00D-01 Root I= 13 Norm= 9.55D-01 Max= 8.17D-01 Root I= 14 Norm= 9.55D-01 Max= 6.70D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 8.309179020270 Root 2 = 11.622834935588 Root 3 = 13.760220753571 Root 4 = 14.454607638290 Root 5 = 16.617598585399 Root 6 = 16.617598585399 Root 7 = 18.571580371966 Root 8 = 18.571580371966 Root 9 = 21.649013926933 Root 10 = 21.969857011084 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.49D-01 Max= 2.12D-02 Root I= 2 Norm= 3.61D-01 Max= 7.49D-02 Root I= 3 Norm= 1.61D-01 Max= 6.63D-02 Root I= 4 Norm= 1.77D-01 Max= 5.17D-02 Root I= 5 Norm= 9.58D-02 Max= 3.40D-02 Root I= 6 Norm= 9.58D-02 Max= 3.74D-02 Root I= 7 Norm= 1.97D-01 Max= 1.05D-01 Root I= 8 Norm= 1.97D-01 Max= 9.84D-02 Root I= 9 Norm= 2.15D-01 Max= 9.94D-02 Root I= 10 Norm= 4.58D-01 Max= 1.27D-01 Root I= 11 Norm= 6.44D-01 Max= 5.77D-01 Root I= 12 Norm= 6.44D-01 Max= 4.90D-01 Root I= 13 Norm= 8.56D-01 Max= 4.90D-01 Root I= 14 Norm= 8.56D-01 Max= 4.29D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 8.237576377837 Root 2 = 10.399302516998 Root 3 = 13.492595393569 Root 4 = 14.119824322878 Root 5 = 16.513426715487 Root 6 = 16.513426715487 Root 7 = 18.050553604067 Root 8 = 18.050553604067 Root 9 = 19.614492158144 Root 10 = 20.263241063209 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.29D-02 Max= 4.30D-03 Root I= 2 Norm= 8.71D-02 Max= 1.41D-02 Root I= 3 Norm= 5.70D-02 Max= 1.06D-02 Root I= 4 Norm= 5.05D-02 Max= 1.14D-02 Root I= 5 Norm= 2.50D-02 Max= 5.52D-03 Root I= 6 Norm= 2.50D-02 Max= 7.24D-03 Root I= 7 Norm= 5.16D-02 Max= 1.53D-02 Root I= 8 Norm= 5.16D-02 Max= 1.62D-02 Root I= 9 Norm= 1.31D-01 Max= 3.02D-02 Root I= 10 Norm= 1.73D-01 Max= 3.76D-02 Root I= 11 Norm= 6.39D-01 Max= 5.17D-01 Root I= 12 Norm= 6.39D-01 Max= 4.54D-01 Root I= 13 Norm= 8.06D-01 Max= 3.85D-01 Root I= 14 Norm= 8.06D-01 Max= 4.69D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 8.236550959823 Root 2 = 10.349139229907 Root 3 = 13.477139044714 Root 4 = 14.103876971806 Root 5 = 16.511151040331 Root 6 = 16.511151040331 Root 7 = 18.033367325180 Root 8 = 18.033367325180 Root 9 = 19.381289857015 Root 10 = 20.018325267751 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.90D-03 Max= 7.25D-04 Root I= 2 Norm= 1.38D-02 Max= 2.75D-03 Root I= 3 Norm= 1.16D-02 Max= 2.16D-03 Root I= 4 Norm= 1.02D-02 Max= 1.69D-03 Root I= 5 Norm= 5.05D-03 Max= 9.22D-04 Root I= 6 Norm= 5.05D-03 Max= 1.18D-03 Root I= 7 Norm= 9.04D-03 Max= 2.64D-03 Root I= 8 Norm= 9.04D-03 Max= 2.80D-03 Root I= 9 Norm= 4.10D-02 Max= 7.06D-03 Root I= 10 Norm= 7.14D-02 Max= 1.41D-02 Root I= 11 Norm= 7.10D-01 Max= 4.98D-01 Root I= 12 Norm= 7.10D-01 Max= 6.49D-01 Root I= 13 Norm= 7.00D-01 Max= 4.04D-01 Root I= 14 Norm= 7.00D-01 Max= 3.86D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 8.236174444473 Root 2 = 10.347206448221 Root 3 = 13.475255417120 Root 4 = 14.102249285215 Root 5 = 16.510332950557 Root 6 = 16.510332950557 Root 7 = 18.030422965306 Root 8 = 18.030422965306 Root 9 = 19.372636607958 Root 10 = 19.982221684713 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 6.56D-04 Max= 9.70D-05 Root I= 2 Norm= 1.81D-03 Max= 3.46D-04 Root I= 3 Norm= 1.77D-03 Max= 3.25D-04 Root I= 4 Norm= 1.85D-03 Max= 2.90D-04 Root I= 5 Norm= 8.48D-04 Max= 1.35D-04 Root I= 6 Norm= 8.48D-04 Max= 1.58D-04 Root I= 7 Norm= 1.92D-03 Max= 3.59D-04 Root I= 8 Norm= 1.92D-03 Max= 2.87D-04 Root I= 9 Norm= 7.15D-03 Max= 1.46D-03 Root I= 10 Norm= 1.57D-02 Max= 2.69D-03 Root I= 11 Norm= 7.27D-01 Max= 5.57D-01 Root I= 12 Norm= 7.27D-01 Max= 6.51D-01 Root I= 13 Norm= 7.65D-01 Max= 3.77D-01 Root I= 14 Norm= 7.65D-01 Max= 4.30D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 8.236101156548 Root 2 = 10.347103477486 Root 3 = 13.475159778051 Root 4 = 14.102175016327 Root 5 = 16.510112697974 Root 6 = 16.510112697974 Root 7 = 18.029875573156 Root 8 = 18.029875573156 Root 9 = 19.372335860374 Root 10 = 19.978885010243 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.04D-04 Max= 1.72D-05 Root I= 2 Norm= 2.77D-04 Max= 3.99D-05 Root I= 3 Norm= 2.46D-04 Max= 4.58D-05 Root I= 4 Norm= 2.51D-04 Max= 4.00D-05 Root I= 5 Norm= 9.15D-05 Max= 1.56D-05 Root I= 6 Norm= 9.15D-05 Max= 1.40D-05 Root I= 7 Norm= 3.08D-04 Max= 4.54D-05 Root I= 8 Norm= 3.08D-04 Max= 4.97D-05 Root I= 9 Norm= 1.65D-03 Max= 2.96D-04 Root I= 10 Norm= 2.58D-03 Max= 4.54D-04 Root I= 11 Norm= 6.47D-01 Max= 5.45D-01 Root I= 12 Norm= 6.47D-01 Max= 5.91D-01 Root I= 13 Norm= 6.98D-01 Max= 3.89D-01 Root I= 14 Norm= 6.98D-01 Max= 3.56D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 8.236093414253 Root 2 = 10.347112525228 Root 3 = 13.475158070729 Root 4 = 14.102146392045 Root 5 = 16.510106215925 Root 6 = 16.510106215925 Root 7 = 18.029891410812 Root 8 = 18.029891410812 Root 9 = 19.372301702185 Root 10 = 19.978735188465 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.21D-05 Max= 1.96D-06 Root I= 2 Norm= 5.05D-05 Max= 9.55D-06 Root I= 3 Norm= 4.51D-05 Max= 8.82D-06 Root I= 4 Norm= 4.28D-05 Max= 6.67D-06 Root I= 5 Norm= 1.36D-05 Max= 2.58D-06 Root I= 6 Norm= 1.36D-05 Max= 2.31D-06 Root I= 7 Norm= 3.36D-05 Max= 5.81D-06 Root I= 8 Norm= 3.36D-05 Max= 7.13D-06 Root I= 9 Norm= 3.57D-04 Max= 5.65D-05 Root I= 10 Norm= 8.17D-04 Max= 1.25D-04 Root I= 11 Norm= 7.18D-01 Max= 3.99D-01 Root I= 12 Norm= 7.18D-01 Max= 4.08D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 94, NNew= 12 Right eigenvalues (eV) at iteration 8 Root 1 = 8.236093023737 Root 2 = 10.347117780003 Root 3 = 13.475159572175 Root 4 = 14.102144083380 Root 5 = 16.510106010892 Root 6 = 16.510106010892 Root 7 = 18.029887380029 Root 8 = 18.029887380029 Root 9 = 19.372314762259 Root 10 = 19.978700284066 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.46D-06 Max= 2.09D-07 Root I= 2 Norm= 7.79D-06 Max= 1.38D-06 Root I= 3 Norm= 1.08D-05 Max= 2.11D-06 Root I= 4 Norm= 5.42D-06 Max= 8.03D-07 Root I= 5 Norm= 1.93D-06 Max= 3.28D-07 Root I= 6 Norm= 1.92D-06 Max= 3.40D-07 Root I= 7 Norm= 3.21D-06 Max= 4.43D-07 Root I= 8 Norm= 3.21D-06 Max= 4.56D-07 Root I= 9 Norm= 5.03D-05 Max= 8.32D-06 Root I= 10 Norm= 2.39D-04 Max= 3.78D-05 Root I= 11 Norm= 6.82D-01 Max= 3.93D-01 Root I= 12 Norm= 6.82D-01 Max= 3.93D-01 New vectors created: 10 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 106, NNew= 10 Right eigenvalues (eV) at iteration 9 Root 1 = 8.236093022254 Root 2 = 10.347117923970 Root 3 = 13.475160251162 Root 4 = 14.102144054377 Root 5 = 16.510106202608 Root 6 = 16.510106202608 Root 7 = 18.029887269080 Root 8 = 18.029887269080 Root 9 = 19.372313395786 Root 10 = 19.978687460096 Norms of the Right Residuals Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 Root I= 2 Norm= 9.59D-07 Max= 2.38D-07 Root I= 3 Norm= 1.53D-06 Max= 2.47D-07 Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 Root I= 5 Norm= 5.00D-07 Max= 7.71D-08 Root I= 6 Norm= 5.09D-07 Max= 8.74D-08 Root I= 7 Norm= 4.19D-07 Max= 7.97D-08 Root I= 8 Norm= 4.18D-07 Max= 7.70D-08 Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 Root I= 10 Norm= 4.08D-05 Max= 8.33D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 116, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 8.236093022254 Root 2 = 10.347117914403 Root 3 = 13.475160226152 Root 4 = 14.102144054377 Root 5 = 16.510106256053 Root 6 = 16.510106256783 Root 7 = 18.029887257255 Root 8 = 18.029887257255 Root 9 = 19.372313395786 Root 10 = 19.978685539921 Norms of the Right Residuals Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 Root I= 5 Norm= 2.44D-07 Max= 3.70D-08 Root I= 6 Norm= 2.01D-07 Max= 2.63D-08 Root I= 7 Norm= 1.90D-07 Max= 2.43D-08 Root I= 8 Norm= 1.86D-07 Max= 2.50D-08 Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 125, NOld= 121, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.236093022254 Root 2 = 10.347117914403 Root 3 = 13.475160226152 Root 4 = 14.102144054377 Root 5 = 16.510106259687 Root 6 = 16.510106260159 Root 7 = 18.029887256070 Root 8 = 18.029887256070 Root 9 = 19.372313395786 Root 10 = 19.978685539921 Norms of the Right Residuals Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 Root I= 5 Norm= 2.22D-07 Max= 3.47D-08 Root I= 6 Norm= 2.11D-07 Max= 3.57D-08 Root I= 7 Norm= 1.74D-07 Max= 2.47D-08 Root I= 8 Norm= 1.63D-07 Max= 1.97D-08 Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 127, NOld= 125, NNew= 2 Right eigenvalues (eV) at iteration 12 Root 1 = 8.236093022254 Root 2 = 10.347117914403 Root 3 = 13.475160226152 Root 4 = 14.102144054377 Root 5 = 16.510106260322 Root 6 = 16.510106260322 Root 7 = 18.029887256070 Root 8 = 18.029887256070 Root 9 = 19.372313395786 Root 10 = 19.978685539921 Norms of the Right Residuals Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 Root I= 5 Norm= 1.74D-07 Max= 2.66D-08 Root I= 6 Norm= 1.84D-07 Max= 2.89D-08 Root I= 7 Norm= 1.80D-07 Max= 2.60D-08 Root I= 8 Norm= 1.57D-07 Max= 2.33D-08 Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 130, NOld= 127, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 8.236093022254 Root 2 = 10.347117914403 Root 3 = 13.475160226152 Root 4 = 14.102144054377 Root 5 = 16.510106260577 Root 6 = 16.510106260853 Root 7 = 18.029887255873 Root 8 = 18.029887255873 Root 9 = 19.372313395786 Root 10 = 19.978685539921 Norms of the Right Residuals Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 Root I= 5 Norm= 2.13D-07 Max= 3.48D-08 Root I= 6 Norm= 1.92D-07 Max= 3.23D-08 Root I= 7 Norm= 1.66D-07 Max= 2.39D-08 Root I= 8 Norm= 1.77D-07 Max= 2.57D-08 Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 131 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 132 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 133 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 134 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 134, NOld= 130, NNew= 4 Right eigenvalues (eV) at iteration 14 Root 1 = 8.236093022254 Root 2 = 10.347117914403 Root 3 = 13.475160226152 Root 4 = 14.102144054376 Root 5 = 16.510106260686 Root 6 = 16.510106261166 Root 7 = 18.029887255537 Root 8 = 18.029887255537 Root 9 = 19.372313395786 Root 10 = 19.978685539921 Norms of the Right Residuals Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 Root I= 5 Norm= 1.48D-07 Max= 1.96D-08 Root I= 6 Norm= 1.19D-07 Max= 1.69D-08 Root I= 7 Norm= 1.84D-07 Max= 2.72D-08 Root I= 8 Norm= 1.79D-07 Max= 2.86D-08 Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 135 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 136 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 136, NOld= 134, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 8.236093022254 Root 2 = 10.347117914403 Root 3 = 13.475160226152 Root 4 = 14.102144054377 Root 5 = 16.510106260684 Root 6 = 16.510106261167 Root 7 = 18.029887255507 Root 8 = 18.029887255507 Root 9 = 19.372313395786 Root 10 = 19.978685539921 Norms of the Right Residuals Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 Root I= 5 Norm= 1.45D-07 Max= 1.95D-08 Root I= 6 Norm= 1.19D-07 Max= 1.68D-08 Root I= 7 Norm= 1.86D-07 Max= 2.82D-08 Root I= 8 Norm= 1.81D-07 Max= 2.57D-08 Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 137 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 138 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 138, NOld= 136, NNew= 2 Right eigenvalues (eV) at iteration 16 Root 1 = 8.236093022254 Root 2 = 10.347117914403 Root 3 = 13.475160226152 Root 4 = 14.102144054377 Root 5 = 16.510106260684 Root 6 = 16.510106261167 Root 7 = 18.029887255406 Root 8 = 18.029887255406 Root 9 = 19.372313395786 Root 10 = 19.978685539921 Norms of the Right Residuals Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 Root I= 5 Norm= 1.45D-07 Max= 1.95D-08 Root I= 6 Norm= 1.19D-07 Max= 1.68D-08 Root I= 7 Norm= 1.63D-07 Max= 2.13D-08 Root I= 8 Norm= 1.69D-07 Max= 2.86D-08 Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 139 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 139, NOld= 138, NNew= 1 Right eigenvalues (eV) at iteration 17 Root 1 = 8.236093022254 Root 2 = 10.347117914403 Root 3 = 13.475160226152 Root 4 = 14.102144054376 Root 5 = 16.510106260684 Root 6 = 16.510106261166 Root 7 = 18.029887255459 Root 8 = 18.029887255459 Root 9 = 19.372313395786 Root 10 = 19.978685539921 Norms of the Right Residuals Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 Root I= 5 Norm= 1.45D-07 Max= 1.95D-08 Root I= 6 Norm= 1.19D-07 Max= 1.68D-08 Root I= 7 Norm= 1.52D-07 Max= 2.42D-08 Root I= 8 Norm= 1.47D-07 Max= 1.94D-08 Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.302670862477 8.236093022254 150.537624097973 2 0.380249603161 10.347117914403 119.824852260955 3 0.495203047932 13.475160226152 92.009434738579 4 0.518244280654 14.102144054376 87.918678935578 5 0.606735267318 16.510106260684 75.095935534496 6 0.606735267336 16.510106261166 75.095935532301 7 0.662586193628 18.029887255459 68.765925036199 8 0.662586193628 18.029887255459 68.765925036199 9 0.711919448680 19.372313395786 64.000713290633 10 0.734203215917 19.978685539921 62.058230654994 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.2361 eV 150.54 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.687531 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.687531 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 -0.129063 1 1 1 1 7 1 2 1 -0.129063 ---------------------------------------------- Excited State 2: Singlet-A 10.3471 eV 119.82 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.209286 1 1 7 1 -0.159841 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.209286 1 1 7 1 -0.159841 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.870492 1 1 1 1 2 1 4 1 -0.199766 1 1 1 1 4 1 2 1 -0.199766 ---------------------------------------------- Excited State 3: Singlet-A 13.4752 eV 92.01 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.625454 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.625454 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.365792 1 1 1 1 2 1 4 1 0.130574 1 1 1 1 4 1 2 1 0.130574 1 1 1 1 4 1 4 1 -0.147380 ---------------------------------------------- Excited State 4: Singlet-A 14.1021 eV 87.92 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.590072 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.590072 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.362908 1 1 1 1 3 1 2 1 -0.362908 ---------------------------------------------- Excited State 5: Singlet-A 16.5101 eV 75.10 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.640329 1 1 6 1 0.213600 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.640329 1 1 6 1 0.213600 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.141757 1 1 1 1 2 1 9 1 -0.118189 1 1 1 1 8 1 2 1 -0.141757 1 1 1 1 9 1 2 1 -0.118189 ---------------------------------------------- Excited State 6: Singlet-A 16.5101 eV 75.10 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.227319 1 1 6 1 0.635588 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.227319 1 1 6 1 0.635588 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 -0.184483 1 1 1 1 9 1 2 1 -0.184483 ---------------------------------------------- Excited State 7: Singlet-A 18.0299 eV 68.77 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.342529 1 1 9 1 -0.307046 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.342529 1 1 9 1 -0.307046 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.230369 1 1 1 1 2 1 6 1 0.456948 1 1 1 1 4 1 6 1 -0.131181 1 1 1 1 5 1 2 1 -0.230369 1 1 1 1 6 1 2 1 0.456948 1 1 1 1 6 1 4 1 -0.131181 ---------------------------------------------- Excited State 8: Singlet-A 18.0299 eV 68.77 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.341517 1 1 9 1 0.308171 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.341517 1 1 9 1 0.308171 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.478731 1 1 1 1 2 1 6 1 -0.180801 1 1 1 1 4 1 5 1 0.137435 1 1 1 1 5 1 2 1 -0.478731 1 1 1 1 5 1 4 1 0.137435 1 1 1 1 6 1 2 1 -0.180801 ---------------------------------------------- Excited State 9: Singlet-A 19.3723 eV 64.00 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.361236 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.361236 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.543046 1 1 1 1 2 1 7 1 0.104325 1 1 1 1 3 1 2 1 -0.543046 1 1 1 1 3 1 4 1 0.199691 1 1 1 1 4 1 3 1 0.199691 1 1 1 1 4 1 7 1 -0.100210 1 1 1 1 7 1 2 1 0.104325 1 1 1 1 7 1 4 1 -0.100210 ---------------------------------------------- Excited State 10: Singlet-A 19.9787 eV 62.06 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.106552 1 1 7 1 0.574021 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.106552 1 1 7 1 0.574021 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.283045 1 1 1 1 2 1 4 1 0.266771 1 1 1 1 4 1 2 1 0.266771 1 1 1 1 4 1 4 1 -0.222852 Total Energy, E(EOM-CCSD) = -0.310240447274 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:39:46 2020, MaxMem= 33554432 cpu: 9.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 25 3.307021 Leave Link 108 at Fri Dec 4 12:39:46 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.750000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.750000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 327.4808818 327.4808818 Leave Link 202 at Fri Dec 4 12:39:46 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3023869763 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:39:46 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.27D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:39:47 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:39:47 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:39:47 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.03915873574691 Leave Link 401 at Fri Dec 4 12:39:47 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071905. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.962112949880364 DIIS: error= 2.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.962112949880364 IErMin= 1 ErrMin= 2.02D-03 ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 2.40D-05 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.796 Goal= None Shift= 0.000 GapD= 1.796 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.71D-05 MaxDP=1.57D-03 OVMax= 4.22D-03 Cycle 2 Pass 1 IDiag 1: E=-0.962152156282597 Delta-E= -0.000039206402 Rises=F Damp=F DIIS: error= 3.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.962152156282597 IErMin= 2 ErrMin= 3.15D-04 ErrMax= 3.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-07 BMatP= 2.40D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 Coeff-Com: -0.146D+00 0.115D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.146D+00 0.115D+01 Gap= 0.401 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=5.47D-04 DE=-3.92D-05 OVMax= 1.09D-03 Cycle 3 Pass 1 IDiag 1: E=-0.962153912461689 Delta-E= -0.000001756179 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.962153912461689 IErMin= 3 ErrMin= 2.75D-05 ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-09 BMatP= 5.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-01-0.253D+00 0.123D+01 Coeff: 0.262D-01-0.253D+00 0.123D+01 Gap= 0.401 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=1.42D-04 DE=-1.76D-06 OVMax= 1.69D-04 Cycle 4 Pass 1 IDiag 1: E=-0.962153945970564 Delta-E= -0.000000033509 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.962153945970564 IErMin= 4 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-11 BMatP= 9.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-02 0.341D-01-0.214D+00 0.118D+01 Coeff: -0.318D-02 0.341D-01-0.214D+00 0.118D+01 Gap= 0.401 Goal= None Shift= 0.000 RMSDP=5.66D-07 MaxDP=1.55D-05 DE=-3.35D-08 OVMax= 1.18D-05 Cycle 5 Pass 1 IDiag 1: E=-0.962153946145985 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 9.91D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.962153946145985 IErMin= 5 ErrMin= 9.91D-08 ErrMax= 9.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-14 BMatP= 6.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.308D-02 0.204D-01-0.138D+00 0.112D+01 Coeff: 0.275D-03-0.308D-02 0.204D-01-0.138D+00 0.112D+01 Gap= 0.401 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=5.47D-07 DE=-1.75D-10 OVMax= 3.60D-07 Cycle 6 Pass 1 IDiag 1: E=-0.962153946146202 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.72D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.962153946146202 IErMin= 6 ErrMin= 6.72D-09 ErrMax= 6.72D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-16 BMatP= 9.95D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-04 0.331D-03-0.223D-02 0.161D-01-0.160D+00 0.115D+01 Coeff: -0.294D-04 0.331D-03-0.223D-02 0.161D-01-0.160D+00 0.115D+01 Gap= 0.401 Goal= None Shift= 0.000 RMSDP=1.13D-09 MaxDP=1.48D-08 DE=-2.18D-13 OVMax= 2.68D-08 SCF Done: E(RHF) = -0.962153946146 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.3966 KE= 6.889145269681D-01 PE=-2.394667440696D+00 EE= 4.412119912450D-01 Leave Link 502 at Fri Dec 4 12:39:48 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12520238D+02 Leave Link 801 at Fri Dec 4 12:39:49 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 7.271947740938322 Root 2 : 12.586969128824080 Root 3 : 14.193849102556010 Root 4 : 15.913813534196590 Root 5 : 15.913813534196760 Root 6 : 18.492339336595690 Root 7 : 20.248803603747010 Root 8 : 20.248803603747040 Root 9 : 27.481569601081550 Root 10 : 34.801184329700080 Root 11 : 35.982148675939210 Root 12 : 45.794510363446160 Root 13 : 50.824789973907490 Root 14 : 50.824789973907530 Root 15 : 52.733218714047150 Root 16 : 52.733218714047210 Root 17 : 53.577724081278100 Root 18 : 53.577724081278320 Root 19 : 55.987015595993970 Root 20 : 55.987015595993970 Root 21 : 59.523523262222760 Root 22 : 59.523523262223090 Root 23 : 59.617079911051920 Root 24 : 64.302211694476110 Root 25 : 68.978759283805120 Root 26 : 68.978759283805290 Root 27 : 83.430585100153190 Root 28 : 84.779039300797900 Root 29 : 89.905966715477930 Root 30 : 119.482552243849500 Root 31 : 119.482552243850400 Root 32 : 123.228428025611000 Root 33 : 123.228428025611500 Root 34 : 124.230591732737900 Root 35 : 128.651374474136400 Root 36 : 158.541063711145600 Root 37 : 158.541063711146100 Root 38 : 160.295616284654200 Root 39 : 162.160468225500500 Root 40 : 162.160468225500900 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. New state 4 was old state 5 Root 4 not converged, maximum delta is 0.350541942612874 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.350541942612873 Root 6 has converged. Root 7 not converged, maximum delta is 0.160072804982755 Root 8 not converged, maximum delta is 0.160072804982754 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.271903852013042 Change is -0.000043888925280 Root 2 : 12.586934500796590 Change is -0.000034628027486 Root 3 : 14.193773600155300 Change is -0.000075502400715 Root 4 : 15.913804121115380 Change is -0.000009413081382 Root 5 : 15.913804121115420 Change is -0.000009413081170 Root 6 : 18.492319314689420 Change is -0.000020021906267 Root 7 : 20.248791068417110 Change is -0.000012535329902 Root 8 : 20.248791068417110 Change is -0.000012535329930 Root 9 : 27.481532484616030 Change is -0.000037116465517 Root 10 : 34.801054673427050 Change is -0.000129656273025 Root 11 : 35.982039326804430 Change is -0.000109349134784 Root 12 : 45.794381357075690 Change is -0.000129006370469 Root 13 : 50.824653107342650 Change is -0.000136866564835 Root 14 : 50.824653107342740 Change is -0.000136866564787 Root 15 : 52.733130808729970 Change is -0.000087905317176 Root 16 : 52.733130808730050 Change is -0.000087905317164 Root 17 : 53.577631251570100 Change is -0.000092829708006 Root 18 : 53.577631251570380 Change is -0.000092829707934 Root 19 : 55.986876880218690 Change is -0.000138715775278 Root 20 : 55.986876880218740 Change is -0.000138715775229 Root 21 : 59.523305190777970 Change is -0.000218071444788 Root 22 : 59.523305190778220 Change is -0.000218071444873 Root 23 : 59.616973913287980 Change is -0.000105997763939 Root 24 : 64.302099811917810 Change is -0.000111882558298 Root 25 : 68.978507606209940 Change is -0.000251677595178 Root 26 : 68.978507606210190 Change is -0.000251677595105 Root 27 : 83.429868412326360 Change is -0.000716687826849 Root 28 : 84.778527450844290 Change is -0.000511849953612 Root 29 : 89.905402414093270 Change is -0.000564301384655 Root 30 : 119.482016053765500 Change is -0.000536190084954 Root 31 : 119.482016053765500 Change is -0.000536190084011 Root 32 : 123.227887303206700 Change is -0.000540722404313 Root 33 : 123.227887303207100 Change is -0.000540722404458 Root 34 : 124.230016419710000 Change is -0.000575313027934 Root 35 : 128.650908415597700 Change is -0.000466058538624 Root 36 : 158.541049579488800 Change is -0.000014131656812 Root 37 : 158.541049579489100 Change is -0.000014131656957 Root 38 : 160.295555177292700 Change is -0.000061107361461 Root 39 : 162.160465049351600 Change is -0.000003176148853 Root 40 : 162.160465049352000 Change is -0.000003176148901 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.4704 6.1029 1.0873 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.2970 0.0882 0.0307 4 -1.1368 0.9307 0.0000 2.1585 0.8416 5 0.9307 1.1368 0.0000 2.1585 0.8416 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.2510 0.0630 0.0424 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.3617 0.1308 0.3264 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0142 0.0002 0.0003 4 0.4822 -0.3947 0.0000 0.3883 0.4427 5 -0.3947 -0.4822 0.0000 0.3883 0.4427 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2703 0.0731 0.0482 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.6527 0.7973 0.0000 5 0.7973 -0.6527 0.0000 6 0.0000 0.0000 0.0000 7 -0.4286 -0.5606 0.0000 8 -0.5606 0.4286 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1961 0.0000 0.0000 0.0000 2 -0.8872 -0.8872 -0.7364 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0469 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.7973 -0.6527 5 0.0000 0.0000 0.0000 0.0000 -0.6527 -0.7973 6 -0.2712 -0.2712 2.0982 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -1.1068 0.8462 8 0.0000 0.0000 0.0000 0.0000 0.8462 1.1068 9 0.0000 0.0000 -0.8938 0.0000 0.0000 0.0000 10 0.2383 0.2383 0.1648 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 524.7213 -524.7213 0.0000 0.0000 5 -524.7213 524.7213 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8935 0.8935 0.5957 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0042 -0.0042 -0.0028 4 -0.5482 -0.3674 0.0000 0.9155 0.6103 5 -0.3674 -0.5482 0.0000 0.9155 0.6103 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0678 0.0678 0.0452 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 7.2719 eV 170.50 nm f=1.0873 =0.000 1 -> 2 0.70326 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.5869 eV 98.50 nm f=0.0000 =0.000 1 -> 3 0.70685 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 14.1938 eV 87.35 nm f=0.0307 =0.000 1 -> 4 0.70310 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.9138 eV 77.91 nm f=0.8416 =0.000 1 -> 5 0.51569 1 -> 6 -0.48371 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9138 eV 77.91 nm f=0.8416 =0.000 1 -> 5 0.48371 1 -> 6 0.51569 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 18.4923 eV 67.05 nm f=0.0000 =0.000 1 -> 7 0.70626 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 20.2488 eV 61.23 nm f=0.0000 =0.000 1 -> 8 0.57666 1 -> 9 -0.40892 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 20.2488 eV 61.23 nm f=0.0000 =0.000 1 -> 8 0.40892 1 -> 9 0.57666 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 27.4815 eV 45.12 nm f=0.0424 =0.000 1 -> 10 0.70540 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 34.8011 eV 35.63 nm f=0.0000 =0.000 1 -> 11 0.70613 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.316761336217 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:39:54 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12520238D+02 Leave Link 801 at Fri Dec 4 12:39:55 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275837 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.3916158628D-01 E2= -0.4644891014D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1019392754D+01 E2 = -0.4644891014D-01 EUMP2 = -0.10086028562843D+01 Leave Link 804 at Fri Dec 4 12:39:55 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.18190130D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 9.3088367D-02 conv= 1.00D-06. RLE energy= -0.0631877061 E3= -0.14162329D-01 EUMP3= -0.10227651853D+01 E4(DQ)= -0.72018560D-02 UMP4(DQ)= -0.10299670413D+01 E4(SDQ)= -0.84976564D-02 UMP4(SDQ)= -0.10312628417D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.58753544E-01 E(Corr)= -1.0209074904 NORM(A)= 0.10475526D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.6016533D-02 conv= 1.00D-06. RLE energy= -0.0777543005 DE(Corr)= -0.69775131E-01 E(CORR)= -1.0319290769 Delta=-1.10D-02 NORM(A)= 0.10807241D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.8313837D-03 conv= 1.00D-06. RLE energy= -0.0770168994 DE(Corr)= -0.77028935E-01 E(CORR)= -1.0391828816 Delta=-7.25D-03 NORM(A)= 0.10810664D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9573134D-03 conv= 1.00D-06. RLE energy= -0.0776062879 DE(Corr)= -0.77272107E-01 E(CORR)= -1.0394260531 Delta=-2.43D-04 NORM(A)= 0.10827254D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.7713231D-04 conv= 1.00D-06. RLE energy= -0.0775195981 DE(Corr)= -0.77565731E-01 E(CORR)= -1.0397196776 Delta=-2.94D-04 NORM(A)= 0.10825101D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.3754501D-05 conv= 1.00D-06. RLE energy= -0.0775270515 DE(Corr)= -0.77523577E-01 E(CORR)= -1.0396775227 Delta= 4.22D-05 NORM(A)= 0.10825344D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.4660223D-06 conv= 1.00D-06. RLE energy= -0.0775284358 DE(Corr)= -0.77527860E-01 E(CORR)= -1.0396818059 Delta=-4.28D-06 NORM(A)= 0.10825374D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8671702D-06 conv= 1.00D-06. RLE energy= -0.0775279646 DE(Corr)= -0.77528220E-01 E(CORR)= -1.0396821666 Delta=-3.61D-07 NORM(A)= 0.10825365D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.9820305D-07 conv= 1.00D-06. RLE energy= -0.0775281103 DE(Corr)= -0.77528039E-01 E(CORR)= -1.0396819856 Delta= 1.81D-07 NORM(A)= 0.10825369D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.5716423D-08 conv= 1.00D-06. RLE energy= -0.0775281045 DE(Corr)= -0.77528104E-01 E(CORR)= -1.0396820500 Delta=-6.44D-08 NORM(A)= 0.10825369D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1014708D-08 conv= 1.00D-06. RLE energy= -0.0775281023 DE(Corr)= -0.77528103E-01 E(CORR)= -1.0396820493 Delta= 6.69D-10 NORM(A)= 0.10825369D+01 CI/CC converged in 11 iterations to DelEn= 6.69D-10 Conv= 1.00D-08 ErrA1= 1.10D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.347803D+00 ABAB 1 1 2 4 0.127058D+00 ABAB 1 1 4 2 0.127058D+00 Largest amplitude= 3.48D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.455377429065 Root 2 = 14.544814620997 Root 3 = 16.373275014909 Root 4 = 17.905955458967 Root 5 = 17.905955458967 Root 6 = 20.568538987448 Root 7 = 22.296714163544 Root 8 = 22.296714163544 Root 9 = 29.560995945506 Root 10 = 36.915734193560 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.40D-01 Max= 1.22D-01 Root I= 2 Norm= 3.34D-01 Max= 9.32D-02 Root I= 3 Norm= 4.59D-01 Max= 1.04D-01 Root I= 4 Norm= 3.25D-01 Max= 1.12D-01 Root I= 5 Norm= 3.25D-01 Max= 1.11D-01 Root I= 6 Norm= 3.93D-01 Max= 1.44D-01 Root I= 7 Norm= 3.59D-01 Max= 1.29D-01 Root I= 8 Norm= 3.59D-01 Max= 1.33D-01 Root I= 9 Norm= 3.70D-01 Max= 1.18D-01 Root I= 10 Norm= 5.09D-01 Max= 1.31D-01 Root I= 11 Norm= 9.12D-01 Max= 7.69D-01 Root I= 12 Norm= 9.12D-01 Max= 8.34D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 8.220182819237 Root 2 = 11.201585303406 Root 3 = 13.665623884371 Root 4 = 14.311578543573 Root 5 = 16.692562157539 Root 6 = 16.692562157563 Root 7 = 18.312570035180 Root 8 = 18.312570035180 Root 9 = 21.597722389643 Root 10 = 21.712991427761 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.52D-01 Max= 2.18D-02 Root I= 2 Norm= 3.37D-01 Max= 6.85D-02 Root I= 3 Norm= 1.44D-01 Max= 6.05D-02 Root I= 4 Norm= 1.83D-01 Max= 5.31D-02 Root I= 5 Norm= 1.64D-01 Max= 2.34D-02 Root I= 6 Norm= 1.64D-01 Max= 2.38D-02 Root I= 7 Norm= 1.62D-01 Max= 8.18D-02 Root I= 8 Norm= 1.62D-01 Max= 8.59D-02 Root I= 9 Norm= 4.35D-01 Max= 1.19D-01 Root I= 10 Norm= 2.30D-01 Max= 9.94D-02 Root I= 11 Norm= 7.15D-01 Max= 3.74D-01 Root I= 12 Norm= 7.15D-01 Max= 3.54D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 8.146177736070 Root 2 = 10.072612543707 Root 3 = 13.440659828572 Root 4 = 13.946135560543 Root 5 = 16.480193682186 Root 6 = 16.480193682201 Root 7 = 17.815020509261 Root 8 = 17.815020509261 Root 9 = 19.476938440697 Root 10 = 19.994613676827 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.29D-02 Max= 4.54D-03 Root I= 2 Norm= 8.12D-02 Max= 1.38D-02 Root I= 3 Norm= 5.70D-02 Max= 1.07D-02 Root I= 4 Norm= 5.63D-02 Max= 1.25D-02 Root I= 5 Norm= 5.80D-02 Max= 6.87D-03 Root I= 6 Norm= 5.80D-02 Max= 7.59D-03 Root I= 7 Norm= 4.25D-02 Max= 1.37D-02 Root I= 8 Norm= 4.25D-02 Max= 1.35D-02 Root I= 9 Norm= 1.48D-01 Max= 3.34D-02 Root I= 10 Norm= 1.73D-01 Max= 3.85D-02 Root I= 11 Norm= 6.77D-01 Max= 2.89D-01 Root I= 12 Norm= 6.77D-01 Max= 3.00D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 8.145042657754 Root 2 = 10.027740400103 Root 3 = 13.427351104156 Root 4 = 13.927877256272 Root 5 = 16.473653407696 Root 6 = 16.473653407696 Root 7 = 17.797977496750 Root 8 = 17.797977496750 Root 9 = 19.207053516570 Root 10 = 19.754553072779 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.75D-03 Max= 6.74D-04 Root I= 2 Norm= 1.27D-02 Max= 2.77D-03 Root I= 3 Norm= 1.17D-02 Max= 2.57D-03 Root I= 4 Norm= 1.16D-02 Max= 2.00D-03 Root I= 5 Norm= 9.36D-03 Max= 1.80D-03 Root I= 6 Norm= 9.35D-03 Max= 1.57D-03 Root I= 7 Norm= 8.52D-03 Max= 2.61D-03 Root I= 8 Norm= 8.52D-03 Max= 2.64D-03 Root I= 9 Norm= 4.48D-02 Max= 7.07D-03 Root I= 10 Norm= 7.21D-02 Max= 1.43D-02 Root I= 11 Norm= 6.74D-01 Max= 2.92D-01 Root I= 12 Norm= 6.74D-01 Max= 2.88D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 8.144677716542 Root 2 = 10.025766832293 Root 3 = 13.425264219939 Root 4 = 13.925588009164 Root 5 = 16.472250646090 Root 6 = 16.472250646090 Root 7 = 17.794970950561 Root 8 = 17.794970950561 Root 9 = 19.197303224027 Root 10 = 19.716522093566 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.32D-04 Max= 9.33D-05 Root I= 2 Norm= 1.68D-03 Max= 3.65D-04 Root I= 3 Norm= 1.84D-03 Max= 3.87D-04 Root I= 4 Norm= 2.03D-03 Max= 3.11D-04 Root I= 5 Norm= 2.29D-03 Max= 3.86D-04 Root I= 6 Norm= 2.36D-03 Max= 3.03D-04 Root I= 7 Norm= 1.73D-03 Max= 2.59D-04 Root I= 8 Norm= 1.73D-03 Max= 3.10D-04 Root I= 9 Norm= 7.96D-03 Max= 1.46D-03 Root I= 10 Norm= 1.66D-02 Max= 3.12D-03 Root I= 11 Norm= 6.98D-01 Max= 3.78D-01 Root I= 12 Norm= 6.98D-01 Max= 3.02D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 8.144599055130 Root 2 = 10.025642135005 Root 3 = 13.425147266262 Root 4 = 13.925426820652 Root 5 = 16.472034509992 Root 6 = 16.472034509992 Root 7 = 17.794412146945 Root 8 = 17.794412146945 Root 9 = 19.197089062550 Root 10 = 19.712778239552 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.00D-04 Max= 1.72D-05 Root I= 2 Norm= 2.53D-04 Max= 3.43D-05 Root I= 3 Norm= 2.57D-04 Max= 4.21D-05 Root I= 4 Norm= 2.87D-04 Max= 4.24D-05 Root I= 5 Norm= 4.67D-04 Max= 6.64D-05 Root I= 6 Norm= 4.69D-04 Max= 6.89D-05 Root I= 7 Norm= 2.93D-04 Max= 4.08D-05 Root I= 8 Norm= 2.93D-04 Max= 4.30D-05 Root I= 9 Norm= 1.89D-03 Max= 3.29D-04 Root I= 10 Norm= 2.63D-03 Max= 4.39D-04 Root I= 11 Norm= 6.75D-01 Max= 3.92D-01 Root I= 12 Norm= 6.75D-01 Max= 3.89D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 8.144591278868 Root 2 = 10.025646841820 Root 3 = 13.425141373647 Root 4 = 13.925390877311 Root 5 = 16.472023764693 Root 6 = 16.472023764696 Root 7 = 17.794429294655 Root 8 = 17.794429294655 Root 9 = 19.197067325607 Root 10 = 19.712567924225 Norms of the Right Residuals Root I= 1 Norm= 1.20D-05 Max= 1.81D-06 Root I= 2 Norm= 4.38D-05 Max= 7.65D-06 Root I= 3 Norm= 4.94D-05 Max= 1.00D-05 Root I= 4 Norm= 5.00D-05 Max= 6.70D-06 Root I= 5 Norm= 1.91D-04 Max= 2.45D-05 Root I= 6 Norm= 2.00D-04 Max= 2.59D-05 Root I= 7 Norm= 3.12D-05 Max= 6.30D-06 Root I= 8 Norm= 3.12D-05 Max= 5.81D-06 Root I= 9 Norm= 4.23D-04 Max= 5.90D-05 Root I= 10 Norm= 8.14D-04 Max= 1.33D-04 New vectors created: 10 Right Eigenvector. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 82, NNew= 10 Right eigenvalues (eV) at iteration 8 Root 1 = 8.144590982957 Root 2 = 10.025649743903 Root 3 = 13.425140369480 Root 4 = 13.925387986269 Root 5 = 16.472035851736 Root 6 = 16.472035852367 Root 7 = 17.794425532444 Root 8 = 17.794425532444 Root 9 = 19.197079291523 Root 10 = 19.712533132106 Norms of the Right Residuals Root I= 1 Norm= 1.45D-06 Max= 2.17D-07 Root I= 2 Norm= 6.38D-06 Max= 1.06D-06 Root I= 3 Norm= 1.08D-05 Max= 1.79D-06 Root I= 4 Norm= 6.32D-06 Max= 1.00D-06 Root I= 5 Norm= 2.04D-05 Max= 2.48D-06 Root I= 6 Norm= 2.04D-05 Max= 2.62D-06 Root I= 7 Norm= 3.59D-06 Max= 7.38D-07 Root I= 8 Norm= 3.58D-06 Max= 7.20D-07 Root I= 9 Norm= 5.87D-05 Max= 9.60D-06 Root I= 10 Norm= 2.39D-04 Max= 3.86D-05 New vectors created: 9 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 101, NOld= 92, NNew= 9 Right eigenvalues (eV) at iteration 9 Root 1 = 8.144590989607 Root 2 = 10.025649841293 Root 3 = 13.425140729811 Root 4 = 13.925388291325 Root 5 = 16.472040418740 Root 6 = 16.472040419231 Root 7 = 17.794425341955 Root 8 = 17.794425342250 Root 9 = 19.197076384733 Root 10 = 19.712521992740 Norms of the Right Residuals Root I= 1 Norm= 8.78D-07 Max= 1.77D-07 Root I= 2 Norm= 8.34D-07 Max= 1.91D-07 Root I= 3 Norm= 1.54D-06 Max= 2.62D-07 Root I= 4 Norm= 6.09D-07 Max= 9.60D-08 Root I= 5 Norm= 4.09D-06 Max= 5.03D-07 Root I= 6 Norm= 4.09D-06 Max= 4.41D-07 Root I= 7 Norm= 5.33D-07 Max= 7.99D-08 Root I= 8 Norm= 5.13D-07 Max= 7.63D-08 Root I= 9 Norm= 7.44D-06 Max= 1.17D-06 Root I= 10 Norm= 4.16D-05 Max= 7.69D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 107, NOld= 101, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 8.144590988870 Root 2 = 10.025649826663 Root 3 = 13.425140727805 Root 4 = 13.925388348350 Root 5 = 16.472041290517 Root 6 = 16.472041291311 Root 7 = 17.794425301987 Root 8 = 17.794425301987 Root 9 = 19.197076157754 Root 10 = 19.712518397587 Norms of the Right Residuals Root I= 1 Norm= 8.74D-07 Max= 1.77D-07 Root I= 2 Norm= 7.98D-07 Max= 1.79D-07 Root I= 3 Norm= 5.87D-07 Max= 1.61D-07 Root I= 4 Norm= 4.10D-07 Max= 6.72D-08 Root I= 5 Norm= 8.54D-07 Max= 9.44D-08 Root I= 6 Norm= 8.37D-07 Max= 9.37D-08 Root I= 7 Norm= 2.74D-07 Max= 4.21D-08 Root I= 8 Norm= 3.56D-07 Max= 6.24D-08 Root I= 9 Norm= 1.17D-06 Max= 2.41D-07 Root I= 10 Norm= 7.88D-06 Max= 1.53D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 107, NNew= 5 Right eigenvalues (eV) at iteration 11 Root 1 = 8.144590988870 Root 2 = 10.025649865874 Root 3 = 13.425140725484 Root 4 = 13.925388348350 Root 5 = 16.472041418730 Root 6 = 16.472041419133 Root 7 = 17.794425297218 Root 8 = 17.794425300429 Root 9 = 19.197076157754 Root 10 = 19.712517643276 Norms of the Right Residuals Root I= 1 Norm= 8.74D-07 Max= 1.77D-07 Root I= 2 Norm= 6.85D-07 Max= 1.19D-07 Root I= 3 Norm= 5.08D-07 Max= 1.18D-07 Root I= 4 Norm= 4.10D-07 Max= 6.72D-08 Root I= 5 Norm= 2.37D-07 Max= 2.95D-08 Root I= 6 Norm= 2.32D-07 Max= 3.92D-08 Root I= 7 Norm= 7.67D-08 Max= 1.21D-08 Root I= 8 Norm= 1.79D-07 Max= 3.28D-08 Root I= 9 Norm= 1.17D-06 Max= 2.41D-07 Root I= 10 Norm= 1.08D-06 Max= 2.51D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 112, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 8.144590988871 Root 2 = 10.025649865873 Root 3 = 13.425140725484 Root 4 = 13.925388348350 Root 5 = 16.472041424769 Root 6 = 16.472041428496 Root 7 = 17.794425297240 Root 8 = 17.794425298423 Root 9 = 19.197076157754 Root 10 = 19.712517643276 Norms of the Right Residuals Root I= 1 Norm= 8.74D-07 Max= 1.77D-07 Root I= 2 Norm= 6.85D-07 Max= 1.19D-07 Root I= 3 Norm= 5.08D-07 Max= 1.18D-07 Root I= 4 Norm= 4.10D-07 Max= 6.72D-08 Root I= 5 Norm= 1.80D-07 Max= 2.97D-08 Root I= 6 Norm= 1.35D-07 Max= 2.07D-08 Root I= 7 Norm= 8.22D-08 Max= 1.33D-08 Root I= 8 Norm= 1.59D-07 Max= 2.76D-08 Root I= 9 Norm= 1.17D-06 Max= 2.41D-07 Root I= 10 Norm= 1.08D-06 Max= 2.51D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 115, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 8.144590988870 Root 2 = 10.025649865874 Root 3 = 13.425140725485 Root 4 = 13.925388348350 Root 5 = 16.472041426417 Root 6 = 16.472041429431 Root 7 = 17.794425297210 Root 8 = 17.794425298244 Root 9 = 19.197076157754 Root 10 = 19.712517643276 Norms of the Right Residuals Root I= 1 Norm= 8.74D-07 Max= 1.77D-07 Root I= 2 Norm= 6.85D-07 Max= 1.19D-07 Root I= 3 Norm= 5.08D-07 Max= 1.18D-07 Root I= 4 Norm= 4.10D-07 Max= 6.72D-08 Root I= 5 Norm= 1.62D-07 Max= 2.17D-08 Root I= 6 Norm= 1.36D-07 Max= 2.03D-08 Root I= 7 Norm= 8.36D-08 Max= 1.35D-08 Root I= 8 Norm= 1.57D-07 Max= 2.73D-08 Root I= 9 Norm= 1.17D-06 Max= 2.41D-07 Root I= 10 Norm= 1.08D-06 Max= 2.51D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.299308224478 8.144590988870 152.228869087991 2 0.368435869240 10.025649865874 123.666983388309 3 0.493364865025 13.425140725485 92.352244253682 4 0.511748627697 13.925388348350 89.034635473340 5 0.605336410337 16.472041426417 75.269472879760 6 0.605336410448 16.472041429431 75.269472865987 7 0.653933125505 17.794425297210 69.675859417297 8 0.653933125543 17.794425298244 69.675859413248 9 0.705479598398 19.197076157754 64.584932894544 10 0.724421725273 19.712517643276 62.896170740672 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.1446 eV 152.23 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.686356 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.686356 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 -0.133655 1 1 1 1 7 1 2 1 -0.133655 ---------------------------------------------- Excited State 2: Singlet-A 10.0256 eV 123.67 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.197697 1 1 7 1 0.159180 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.197697 1 1 7 1 0.159180 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.881281 1 1 1 1 2 1 4 1 0.189746 1 1 1 1 4 1 2 1 0.189746 ---------------------------------------------- Excited State 3: Singlet-A 13.4251 eV 92.35 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.624710 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.624710 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.349576 1 1 1 1 2 1 4 1 0.153480 1 1 1 1 4 1 2 1 0.153480 1 1 1 1 4 1 4 1 -0.152816 ---------------------------------------------- Excited State 4: Singlet-A 13.9254 eV 89.03 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.583439 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.583439 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.373858 1 1 1 1 3 1 2 1 -0.373858 ---------------------------------------------- Excited State 5: Singlet-A 16.4720 eV 75.27 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.478514 1 1 6 1 0.471635 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.478514 1 1 6 1 0.471635 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.114532 1 1 1 1 2 1 9 1 -0.159491 1 1 1 1 8 1 2 1 -0.114532 1 1 1 1 9 1 2 1 -0.159491 ---------------------------------------------- Excited State 6: Singlet-A 16.4720 eV 75.27 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.612773 1 1 6 1 -0.275544 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.612773 1 1 6 1 -0.275544 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.190118 1 1 1 1 8 1 2 1 -0.190118 ---------------------------------------------- Excited State 7: Singlet-A 17.7944 eV 69.68 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.335965 1 1 9 1 -0.309980 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.335965 1 1 9 1 -0.309980 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.432839 1 1 1 1 2 1 6 1 0.280701 1 1 1 1 4 1 5 1 -0.119288 1 1 1 1 5 1 2 1 0.432839 1 1 1 1 5 1 4 1 -0.119288 1 1 1 1 6 1 2 1 0.280701 ---------------------------------------------- Excited State 8: Singlet-A 17.7944 eV 69.68 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.390807 1 1 9 1 -0.237128 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.390807 1 1 9 1 -0.237128 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.389463 1 1 1 1 2 1 6 1 0.338320 1 1 1 1 4 1 5 1 0.107334 1 1 1 1 5 1 2 1 -0.389463 1 1 1 1 5 1 4 1 0.107334 1 1 1 1 6 1 2 1 0.338320 ---------------------------------------------- Excited State 9: Singlet-A 19.1971 eV 64.58 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.370813 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.370813 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.537384 1 1 1 1 2 1 7 1 0.116228 1 1 1 1 3 1 2 1 -0.537384 1 1 1 1 3 1 4 1 0.188510 1 1 1 1 4 1 3 1 0.188510 1 1 1 1 4 1 7 1 -0.104043 1 1 1 1 7 1 2 1 0.116228 1 1 1 1 7 1 4 1 -0.104043 ---------------------------------------------- Excited State 10: Singlet-A 19.7125 eV 62.90 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.115765 1 1 7 1 0.571456 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.115765 1 1 7 1 0.571456 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.272152 1 1 1 1 2 1 4 1 0.275792 1 1 1 1 2 1 10 1 -0.102362 1 1 1 1 4 1 2 1 0.275792 1 1 1 1 4 1 4 1 -0.217775 1 1 1 1 10 1 2 1 -0.102362 Total Energy, E(EOM-CCSD) = -0.315260324041 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:40:59 2020, MaxMem= 33554432 cpu: 7.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 26 3.401507 Leave Link 108 at Fri Dec 4 12:40:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.800000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.800000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 309.5401854 309.5401854 Leave Link 202 at Fri Dec 4 12:40:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2939873381 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:40:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.32D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:40:59 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:40:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:40:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.03317967658089 Leave Link 401 at Fri Dec 4 12:41:00 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071905. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.954371941273217 DIIS: error= 1.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.954371941273217 IErMin= 1 ErrMin= 1.89D-03 ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.809 Goal= None Shift= 0.000 GapD= 1.809 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.63D-05 MaxDP=1.56D-03 OVMax= 4.03D-03 Cycle 2 Pass 1 IDiag 1: E=-0.954407119963487 Delta-E= -0.000035178690 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.954407119963487 IErMin= 2 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: -0.148D+00 0.115D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.148D+00 0.115D+01 Gap= 0.389 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=5.38D-04 DE=-3.52D-05 OVMax= 1.05D-03 Cycle 3 Pass 1 IDiag 1: E=-0.954408721587562 Delta-E= -0.000001601624 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.954408721587562 IErMin= 3 ErrMin= 2.63D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 5.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-01-0.253D+00 0.123D+01 Coeff: 0.264D-01-0.253D+00 0.123D+01 Gap= 0.389 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=1.37D-04 DE=-1.60D-06 OVMax= 1.61D-04 Cycle 4 Pass 1 IDiag 1: E=-0.954408751851663 Delta-E= -0.000000030264 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.954408751851663 IErMin= 4 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-11 BMatP= 8.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-02 0.340D-01-0.213D+00 0.118D+01 Coeff: -0.319D-02 0.340D-01-0.213D+00 0.118D+01 Gap= 0.389 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=1.46D-05 DE=-3.03D-08 OVMax= 1.10D-05 Cycle 5 Pass 1 IDiag 1: E=-0.954408752005165 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 8.97D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.954408752005165 IErMin= 5 ErrMin= 8.97D-08 ErrMax= 8.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-14 BMatP= 5.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.314D-02 0.207D-01-0.138D+00 0.112D+01 Coeff: 0.283D-03-0.314D-02 0.207D-01-0.138D+00 0.112D+01 Gap= 0.389 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=4.85D-07 DE=-1.54D-10 OVMax= 3.29D-07 Cycle 6 Pass 1 IDiag 1: E=-0.954408752005346 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.51D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.954408752005346 IErMin= 6 ErrMin= 6.51D-09 ErrMax= 6.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-16 BMatP= 8.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-04 0.356D-03-0.238D-02 0.170D-01-0.167D+00 0.115D+01 Coeff: -0.319D-04 0.356D-03-0.238D-02 0.170D-01-0.167D+00 0.115D+01 Gap= 0.389 Goal= None Shift= 0.000 RMSDP=1.11D-09 MaxDP=1.43D-08 DE=-1.81D-13 OVMax= 2.63D-08 SCF Done: E(RHF) = -0.954408752005 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.3973 KE= 6.830317095529D-01 PE=-2.366557583368D+00 EE= 4.351297837045D-01 Leave Link 502 at Fri Dec 4 12:41:00 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12510238D+02 Leave Link 801 at Fri Dec 4 12:41:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 7.113326729629130 Root 2 : 12.520455419827090 Root 3 : 14.022007660490320 Root 4 : 15.851480123072750 Root 5 : 15.851480123072820 Root 6 : 18.164237915729980 Root 7 : 20.016157129012370 Root 8 : 20.016157129012480 Root 9 : 27.100480182806030 Root 10 : 34.683506489633630 Root 11 : 35.872433205595960 Root 12 : 45.583299763178970 Root 13 : 51.178277984690040 Root 14 : 51.178277984690370 Root 15 : 52.446425899532450 Root 16 : 52.446425899532460 Root 17 : 53.327452307918360 Root 18 : 53.327452307919080 Root 19 : 56.142002628476950 Root 20 : 56.142002628477020 Root 21 : 58.796064589710130 Root 22 : 59.187116984973260 Root 23 : 59.187116984973310 Root 24 : 63.290214694404530 Root 25 : 67.910415011200900 Root 26 : 67.910415011201010 Root 27 : 83.337311254407880 Root 28 : 84.440092740503570 Root 29 : 88.139789684968090 Root 30 : 119.439063315507200 Root 31 : 119.439063315507400 Root 32 : 122.813601377401700 Root 33 : 123.113856082859700 Root 34 : 123.113856082860000 Root 35 : 128.428339117442600 Root 36 : 159.414765179554900 Root 37 : 159.414765179555400 Root 38 : 161.259773447864500 Root 39 : 162.525438457480700 Root 40 : 162.525438457480900 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.046884149466470 Root 5 not converged, maximum delta is 0.046884149466470 Root 6 has converged. Root 7 not converged, maximum delta is 0.368698017750937 Root 8 not converged, maximum delta is 0.368698017750937 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.113283440200060 Change is -0.000043289429070 Root 2 : 12.520420622997960 Change is -0.000034796829130 Root 3 : 14.021934840521370 Change is -0.000072819968941 Root 4 : 15.851470472306090 Change is -0.000009650766667 Root 5 : 15.851470472306370 Change is -0.000009650766453 Root 6 : 18.164218613016170 Change is -0.000019302713812 Root 7 : 20.016145011967460 Change is -0.000012117044914 Root 8 : 20.016145011967510 Change is -0.000012117044965 Root 9 : 27.100443405090330 Change is -0.000036777715699 Root 10 : 34.683375691857830 Change is -0.000130797775803 Root 11 : 35.872325907470460 Change is -0.000107298125503 Root 12 : 45.583182301358100 Change is -0.000117461820875 Root 13 : 51.178157138083120 Change is -0.000120846606922 Root 14 : 51.178157138083390 Change is -0.000120846606983 Root 15 : 52.446333958690500 Change is -0.000091940841952 Root 16 : 52.446333958690500 Change is -0.000091940841952 Root 17 : 53.327358906203430 Change is -0.000093401714925 Root 18 : 53.327358906203750 Change is -0.000093401715330 Root 19 : 56.141867467465600 Change is -0.000135161011345 Root 20 : 56.141867467465810 Change is -0.000135161011212 Root 21 : 58.795961079301390 Change is -0.000103510408741 Root 22 : 59.186907811127060 Change is -0.000209173846193 Root 23 : 59.186907811127100 Change is -0.000209173846205 Root 24 : 63.290104774632490 Change is -0.000109919772040 Root 25 : 67.910176036997900 Change is -0.000238974202997 Root 26 : 67.910176036997950 Change is -0.000238974203058 Root 27 : 83.336609940589990 Change is -0.000701313817891 Root 28 : 84.439657716700180 Change is -0.000435023803389 Root 29 : 88.139176603255760 Change is -0.000613081712323 Root 30 : 119.438543106983500 Change is -0.000520208523868 Root 31 : 119.438543106983500 Change is -0.000520208523626 Root 32 : 122.813057844036700 Change is -0.000543533364933 Root 33 : 123.113329894720500 Change is -0.000526188139539 Root 34 : 123.113329894720500 Change is -0.000526188139249 Root 35 : 128.427885659683900 Change is -0.000453457758649 Root 36 : 159.414754860979400 Change is -0.000010318576030 Root 37 : 159.414754860979400 Change is -0.000010318575474 Root 38 : 161.259709526733200 Change is -0.000063921131338 Root 39 : 162.525435467748300 Change is -0.000002989732393 Root 40 : 162.525435467748700 Change is -0.000002989732224 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.5300 6.4007 1.1155 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2789 0.0778 0.0267 4 -1.2495 0.7837 0.0000 2.1755 0.8449 5 0.7837 1.2495 0.0000 2.1755 0.8449 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.2690 0.0723 0.0480 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.3511 0.1233 0.3144 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0273 0.0007 0.0010 4 0.5249 -0.3292 0.0000 0.3839 0.4393 5 -0.3292 -0.5249 0.0000 0.3839 0.4393 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2812 0.0791 0.0529 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.5599 0.8927 0.0000 5 0.8927 -0.5599 0.0000 6 0.0000 0.0000 0.0000 7 -0.5718 -0.4652 0.0000 8 -0.4652 0.5718 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1942 0.0000 0.0000 0.0000 2 -0.8909 -0.8909 -0.7405 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0928 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.8927 -0.5599 5 0.0000 0.0000 0.0000 0.0000 -0.5599 -0.8927 6 -0.2586 -0.2586 2.1218 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.8854 1.0883 8 0.0000 0.0000 0.0000 0.0000 1.0883 0.8854 9 0.0000 0.0000 -0.9564 0.0000 0.0000 0.0000 10 0.2121 0.2121 0.1951 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 494.7404 -494.7404 0.0000 0.0000 5 -494.7404 494.7404 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8882 0.8882 0.5922 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0076 -0.0076 -0.0051 4 -0.6558 -0.2580 0.0000 0.9138 0.6092 5 -0.2580 -0.6558 0.0000 0.9138 0.6092 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0756 0.0756 0.0504 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 7.1133 eV 174.30 nm f=1.1155 =0.000 1 -> 2 0.70292 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.5204 eV 99.03 nm f=0.0000 =0.000 1 -> 3 0.70683 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 14.0219 eV 88.42 nm f=0.0267 =0.000 1 -> 4 0.70276 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.8515 eV 78.22 nm f=0.8449 =0.000 1 -> 5 0.65739 1 -> 6 -0.26030 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.8515 eV 78.22 nm f=0.8449 =0.000 1 -> 5 0.26030 1 -> 6 0.65739 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 18.1642 eV 68.26 nm f=0.0000 =0.000 1 -> 7 0.70629 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 20.0161 eV 61.94 nm f=0.0000 =0.000 1 -> 8 0.70522 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 20.0161 eV 61.94 nm f=0.0000 =0.000 1 -> 9 0.70522 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 27.1004 eV 45.75 nm f=0.0480 =0.000 1 -> 10 0.70541 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 34.6834 eV 35.75 nm f=0.0000 =0.000 1 -> 11 0.70619 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.320181907172 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:41:01 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12510238D+02 Leave Link 801 at Fri Dec 4 12:41:01 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275837 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.4196431709D-01 E2= -0.4767970241D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1020766534D+01 E2 = -0.4767970241D-01 EUMP2 = -0.10020884544120D+01 Leave Link 804 at Fri Dec 4 12:41:02 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.20008462D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 9.8221388D-02 conv= 1.00D-06. RLE energy= -0.0654347075 E3= -0.14981886D-01 EUMP3= -0.10170703401D+01 E4(DQ)= -0.77459280D-02 UMP4(DQ)= -0.10248162681D+01 E4(SDQ)= -0.91825188D-02 UMP4(SDQ)= -0.10262528589D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.60617132E-01 E(Corr)= -1.0150258844 NORM(A)= 0.10520294D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.9113850D-02 conv= 1.00D-06. RLE energy= -0.0813635138 DE(Corr)= -0.72528987E-01 E(CORR)= -1.0269377394 Delta=-1.19D-02 NORM(A)= 0.10899958D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.0505064D-03 conv= 1.00D-06. RLE energy= -0.0802958032 DE(Corr)= -0.80477301E-01 E(CORR)= -1.0348860526 Delta=-7.95D-03 NORM(A)= 0.10895407D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2411428D-03 conv= 1.00D-06. RLE energy= -0.0810058032 DE(Corr)= -0.80601447E-01 E(CORR)= -1.0350101992 Delta=-1.24D-04 NORM(A)= 0.10916025D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.3815585D-04 conv= 1.00D-06. RLE energy= -0.0808948978 DE(Corr)= -0.80955164E-01 E(CORR)= -1.0353639157 Delta=-3.54D-04 NORM(A)= 0.10913079D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.2763405D-05 conv= 1.00D-06. RLE energy= -0.0809053629 DE(Corr)= -0.80900441E-01 E(CORR)= -1.0353091935 Delta= 5.47D-05 NORM(A)= 0.10913423D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.4278724D-06 conv= 1.00D-06. RLE energy= -0.0809071681 DE(Corr)= -0.80906475E-01 E(CORR)= -1.0353152270 Delta=-6.03D-06 NORM(A)= 0.10913463D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9140894D-06 conv= 1.00D-06. RLE energy= -0.0809066864 DE(Corr)= -0.80906952E-01 E(CORR)= -1.0353157045 Delta=-4.77D-07 NORM(A)= 0.10913453D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.3448372D-07 conv= 1.00D-06. RLE energy= -0.0809068576 DE(Corr)= -0.80906773E-01 E(CORR)= -1.0353155249 Delta= 1.80D-07 NORM(A)= 0.10913458D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.0862107D-08 conv= 1.00D-06. RLE energy= -0.0809068503 DE(Corr)= -0.80906850E-01 E(CORR)= -1.0353156021 Delta=-7.71D-08 NORM(A)= 0.10913458D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4175172D-08 conv= 1.00D-06. RLE energy= -0.0809068488 DE(Corr)= -0.80906849E-01 E(CORR)= -1.0353156014 Delta= 6.88D-10 NORM(A)= 0.10913458D+01 CI/CC converged in 11 iterations to DelEn= 6.88D-10 Conv= 1.00D-08 ErrA1= 1.42D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.371873D+00 ABAB 1 1 2 4 -0.129323D+00 ABAB 1 1 4 2 -0.129323D+00 Largest amplitude= 3.72D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.398913041978 Root 2 = 14.563009373169 Root 3 = 16.297677260808 Root 4 = 17.930018700754 Root 5 = 17.930018700754 Root 6 = 20.328613522822 Root 7 = 22.153654278650 Root 8 = 22.153654278650 Root 9 = 29.270786132987 Root 10 = 36.896405205698 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.42D-01 Max= 1.22D-01 Root I= 2 Norm= 3.36D-01 Max= 9.60D-02 Root I= 3 Norm= 4.59D-01 Max= 1.06D-01 Root I= 4 Norm= 3.24D-01 Max= 1.16D-01 Root I= 5 Norm= 3.23D-01 Max= 1.16D-01 Root I= 6 Norm= 3.94D-01 Max= 1.46D-01 Root I= 7 Norm= 3.57D-01 Max= 1.27D-01 Root I= 8 Norm= 3.57D-01 Max= 1.34D-01 Root I= 9 Norm= 3.70D-01 Max= 1.21D-01 Root I= 10 Norm= 5.15D-01 Max= 1.35D-01 Root I= 11 Norm= 9.00D-01 Max= 7.85D-01 Root I= 12 Norm= 9.00D-01 Max= 8.24D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 8.144879161557 Root 2 = 10.818714066425 Root 3 = 13.597238303733 Root 4 = 14.186809889326 Root 5 = 16.678956688838 Root 6 = 16.678956688838 Root 7 = 18.077470446465 Root 8 = 18.077470446465 Root 9 = 21.245148679002 Root 10 = 21.788415457024 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.54D-01 Max= 2.22D-02 Root I= 2 Norm= 3.15D-01 Max= 6.19D-02 Root I= 3 Norm= 1.42D-01 Max= 5.23D-02 Root I= 4 Norm= 1.89D-01 Max= 5.38D-02 Root I= 5 Norm= 1.71D-01 Max= 2.58D-02 Root I= 6 Norm= 1.73D-01 Max= 2.61D-02 Root I= 7 Norm= 1.64D-01 Max= 7.07D-02 Root I= 8 Norm= 1.64D-01 Max= 8.81D-02 Root I= 9 Norm= 4.13D-01 Max= 1.16D-01 Root I= 10 Norm= 2.45D-01 Max= 9.78D-02 Root I= 11 Norm= 7.34D-01 Max= 4.06D-01 Root I= 12 Norm= 7.34D-01 Max= 3.92D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 8.068581144744 Root 2 = 9.779706487500 Root 3 = 13.396462829965 Root 4 = 13.790935768989 Root 5 = 16.450117121673 Root 6 = 16.450117121673 Root 7 = 17.603015794232 Root 8 = 17.603015794232 Root 9 = 19.362368671191 Root 10 = 19.847338751126 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.28D-02 Max= 4.71D-03 Root I= 2 Norm= 7.51D-02 Max= 1.32D-02 Root I= 3 Norm= 5.79D-02 Max= 1.24D-02 Root I= 4 Norm= 6.14D-02 Max= 1.34D-02 Root I= 5 Norm= 5.55D-02 Max= 7.51D-03 Root I= 6 Norm= 4.66D-02 Max= 6.53D-03 Root I= 7 Norm= 4.54D-02 Max= 1.20D-02 Root I= 8 Norm= 4.54D-02 Max= 1.34D-02 Root I= 9 Norm= 1.62D-01 Max= 3.61D-02 Root I= 10 Norm= 1.96D-01 Max= 4.46D-02 Root I= 11 Norm= 7.38D-01 Max= 4.28D-01 Root I= 12 Norm= 7.38D-01 Max= 3.91D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 8.067385958310 Root 2 = 9.740809218659 Root 3 = 13.385299710373 Root 4 = 13.770405494018 Root 5 = 16.443134309076 Root 6 = 16.443134309076 Root 7 = 17.585975162745 Root 8 = 17.585975162745 Root 9 = 19.055938913329 Root 10 = 19.520540001083 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.60D-03 Max= 7.50D-04 Root I= 2 Norm= 1.19D-02 Max= 2.79D-03 Root I= 3 Norm= 1.23D-02 Max= 3.10D-03 Root I= 4 Norm= 1.27D-02 Max= 2.27D-03 Root I= 5 Norm= 9.09D-03 Max= 1.69D-03 Root I= 6 Norm= 9.09D-03 Max= 1.69D-03 Root I= 7 Norm= 9.20D-03 Max= 2.69D-03 Root I= 8 Norm= 9.20D-03 Max= 2.40D-03 Root I= 9 Norm= 4.75D-02 Max= 7.16D-03 Root I= 10 Norm= 8.23D-02 Max= 1.73D-02 Root I= 11 Norm= 7.44D-01 Max= 4.01D-01 Root I= 12 Norm= 7.44D-01 Max= 4.21D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 8.067034189895 Root 2 = 9.738857933064 Root 3 = 13.383046292772 Root 4 = 13.767510814582 Root 5 = 16.441414539429 Root 6 = 16.441414539429 Root 7 = 17.582895855128 Root 8 = 17.582895855128 Root 9 = 19.047878028036 Root 10 = 19.470033842176 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.12D-04 Max= 9.89D-05 Root I= 2 Norm= 1.63D-03 Max= 4.09D-04 Root I= 3 Norm= 2.09D-03 Max= 5.04D-04 Root I= 4 Norm= 2.21D-03 Max= 3.31D-04 Root I= 5 Norm= 2.32D-03 Max= 4.15D-04 Root I= 6 Norm= 2.35D-03 Max= 3.95D-04 Root I= 7 Norm= 1.73D-03 Max= 3.13D-04 Root I= 8 Norm= 1.73D-03 Max= 3.04D-04 Root I= 9 Norm= 8.70D-03 Max= 1.59D-03 Root I= 10 Norm= 1.97D-02 Max= 4.80D-03 Root I= 11 Norm= 7.01D-01 Max= 3.07D-01 Root I= 12 Norm= 7.01D-01 Max= 3.94D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 8.066953787175 Root 2 = 9.738683679814 Root 3 = 13.382835145528 Root 4 = 13.767269232021 Root 5 = 16.441113779282 Root 6 = 16.441113779282 Root 7 = 17.582329653371 Root 8 = 17.582329653371 Root 9 = 19.047897524322 Root 10 = 19.464987400072 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 9.34D-05 Max= 1.73D-05 Root I= 2 Norm= 2.27D-04 Max= 4.66D-05 Root I= 3 Norm= 2.91D-04 Max= 5.07D-05 Root I= 4 Norm= 3.22D-04 Max= 4.52D-05 Root I= 5 Norm= 4.41D-04 Max= 6.77D-05 Root I= 6 Norm= 4.41D-04 Max= 6.99D-05 Root I= 7 Norm= 2.85D-04 Max= 3.59D-05 Root I= 8 Norm= 2.85D-04 Max= 3.96D-05 Root I= 9 Norm= 2.04D-03 Max= 4.23D-04 Root I= 10 Norm= 3.22D-03 Max= 6.33D-04 Root I= 11 Norm= 6.68D-01 Max= 3.71D-01 Root I= 12 Norm= 6.68D-01 Max= 3.51D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 8.066946877158 Root 2 = 9.738679521472 Root 3 = 13.382808238935 Root 4 = 13.767225538767 Root 5 = 16.441085432800 Root 6 = 16.441085432845 Root 7 = 17.582348516255 Root 8 = 17.582348516255 Root 9 = 19.047850682685 Root 10 = 19.464651863209 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.15D-05 Max= 1.59D-06 Root I= 2 Norm= 3.88D-05 Max= 7.15D-06 Root I= 3 Norm= 5.57D-05 Max= 1.44D-05 Root I= 4 Norm= 5.71D-05 Max= 7.62D-06 Root I= 5 Norm= 1.03D-04 Max= 1.19D-05 Root I= 6 Norm= 1.03D-04 Max= 1.21D-05 Root I= 7 Norm= 2.86D-05 Max= 5.41D-06 Root I= 8 Norm= 2.86D-05 Max= 5.27D-06 Root I= 9 Norm= 4.79D-04 Max= 8.26D-05 Root I= 10 Norm= 9.10D-04 Max= 2.23D-04 Root I= 11 Norm= 6.92D-01 Max= 2.94D-01 Root I= 12 Norm= 6.92D-01 Max= 3.77D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 82, NNew= 12 Right eigenvalues (eV) at iteration 8 Root 1 = 8.066946624109 Root 2 = 9.738679254524 Root 3 = 13.382805222845 Root 4 = 13.767222851686 Root 5 = 16.441095807753 Root 6 = 16.441095807753 Root 7 = 17.582344903188 Root 8 = 17.582344903188 Root 9 = 19.047862278483 Root 10 = 19.464572348169 Norms of the Right Residuals Root I= 1 Norm= 1.43D-06 Max= 2.21D-07 Root I= 2 Norm= 5.40D-06 Max= 8.23D-07 Root I= 3 Norm= 1.27D-05 Max= 3.46D-06 Root I= 4 Norm= 7.22D-06 Max= 1.17D-06 Root I= 5 Norm= 2.02D-05 Max= 2.07D-06 Root I= 6 Norm= 2.01D-05 Max= 2.23D-06 Root I= 7 Norm= 2.95D-06 Max= 5.50D-07 Root I= 8 Norm= 2.95D-06 Max= 5.46D-07 Root I= 9 Norm= 6.86D-05 Max= 1.13D-05 Root I= 10 Norm= 2.85D-04 Max= 7.26D-05 New vectors created: 7 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 101, NOld= 94, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 8.066946621119 Root 2 = 9.738679498261 Root 3 = 13.382805741054 Root 4 = 13.767223015720 Root 5 = 16.441100597232 Root 6 = 16.441100597285 Root 7 = 17.582344813451 Root 8 = 17.582344813451 Root 9 = 19.047859541289 Root 10 = 19.464564745180 Norms of the Right Residuals Root I= 1 Norm= 8.91D-07 Max= 1.56D-07 Root I= 2 Norm= 3.03D-06 Max= 5.65D-07 Root I= 3 Norm= 1.72D-06 Max= 2.88D-07 Root I= 4 Norm= 4.03D-06 Max= 7.83D-07 Root I= 5 Norm= 4.23D-06 Max= 5.10D-07 Root I= 6 Norm= 4.24D-06 Max= 5.39D-07 Root I= 7 Norm= 4.76D-07 Max= 7.34D-08 Root I= 8 Norm= 4.79D-07 Max= 6.88D-08 Root I= 9 Norm= 9.69D-06 Max= 1.38D-06 Root I= 10 Norm= 5.02D-05 Max= 9.16D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 107, NOld= 101, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 8.066946622936 Root 2 = 9.738679481756 Root 3 = 13.382805885472 Root 4 = 13.767222993638 Root 5 = 16.441101585292 Root 6 = 16.441101585292 Root 7 = 17.582344786896 Root 8 = 17.582344789491 Root 9 = 19.047859145386 Root 10 = 19.464563180919 Norms of the Right Residuals Root I= 1 Norm= 8.98D-07 Max= 1.57D-07 Root I= 2 Norm= 3.02D-06 Max= 5.75D-07 Root I= 3 Norm= 8.41D-07 Max= 1.54D-07 Root I= 4 Norm= 4.01D-06 Max= 7.69D-07 Root I= 5 Norm= 9.70D-07 Max= 1.28D-07 Root I= 6 Norm= 9.14D-07 Max= 1.22D-07 Root I= 7 Norm= 1.31D-07 Max= 2.26D-08 Root I= 8 Norm= 2.12D-07 Max= 3.14D-08 Root I= 9 Norm= 1.50D-06 Max= 3.28D-07 Root I= 10 Norm= 8.25D-06 Max= 1.34D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 107, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.066946622936 Root 2 = 9.738679481756 Root 3 = 13.382805885472 Root 4 = 13.767222993638 Root 5 = 16.441101722526 Root 6 = 16.441101723874 Root 7 = 17.582344785373 Root 8 = 17.582344787114 Root 9 = 19.047859145386 Root 10 = 19.464563180919 Norms of the Right Residuals Root I= 1 Norm= 8.98D-07 Max= 1.57D-07 Root I= 2 Norm= 3.02D-06 Max= 5.75D-07 Root I= 3 Norm= 8.41D-07 Max= 1.54D-07 Root I= 4 Norm= 4.01D-06 Max= 7.69D-07 Root I= 5 Norm= 2.47D-07 Max= 4.22D-08 Root I= 6 Norm= 1.78D-07 Max= 2.53D-08 Root I= 7 Norm= 1.26D-07 Max= 2.38D-08 Root I= 8 Norm= 1.72D-07 Max= 2.43D-08 Root I= 9 Norm= 1.50D-06 Max= 3.28D-07 Root I= 10 Norm= 8.25D-06 Max= 1.34D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 111, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 8.066946622936 Root 2 = 9.738679481756 Root 3 = 13.382805885472 Root 4 = 13.767222993639 Root 5 = 16.441101731310 Root 6 = 16.441101733181 Root 7 = 17.582344785386 Root 8 = 17.582344786391 Root 9 = 19.047859145386 Root 10 = 19.464563180919 Norms of the Right Residuals Root I= 1 Norm= 8.98D-07 Max= 1.57D-07 Root I= 2 Norm= 3.02D-06 Max= 5.75D-07 Root I= 3 Norm= 8.41D-07 Max= 1.54D-07 Root I= 4 Norm= 4.01D-06 Max= 7.69D-07 Root I= 5 Norm= 1.87D-07 Max= 3.17D-08 Root I= 6 Norm= 1.41D-07 Max= 2.36D-08 Root I= 7 Norm= 1.29D-07 Max= 2.46D-08 Root I= 8 Norm= 1.68D-07 Max= 2.32D-08 Root I= 9 Norm= 1.50D-06 Max= 3.28D-07 Root I= 10 Norm= 8.25D-06 Max= 1.34D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 114, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 8.066946622936 Root 2 = 9.738679481756 Root 3 = 13.382805885472 Root 4 = 13.767222993638 Root 5 = 16.441101732726 Root 6 = 16.441101733746 Root 7 = 17.582344785455 Root 8 = 17.582344786057 Root 9 = 19.047859145386 Root 10 = 19.464563180919 Norms of the Right Residuals Root I= 1 Norm= 8.98D-07 Max= 1.57D-07 Root I= 2 Norm= 3.02D-06 Max= 5.75D-07 Root I= 3 Norm= 8.41D-07 Max= 1.54D-07 Root I= 4 Norm= 4.01D-06 Max= 7.69D-07 Root I= 5 Norm= 1.65D-07 Max= 2.76D-08 Root I= 6 Norm= 1.40D-07 Max= 2.57D-08 Root I= 7 Norm= 1.42D-07 Max= 2.85D-08 Root I= 8 Norm= 1.77D-07 Max= 2.53D-08 Root I= 9 Norm= 1.50D-06 Max= 3.28D-07 Root I= 10 Norm= 8.25D-06 Max= 1.34D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 117, NNew= 4 Right eigenvalues (eV) at iteration 14 Root 1 = 8.066946622936 Root 2 = 9.738679481756 Root 3 = 13.382805885472 Root 4 = 13.767222993638 Root 5 = 16.441101732166 Root 6 = 16.441101733807 Root 7 = 17.582344785173 Root 8 = 17.582344786064 Root 9 = 19.047859145386 Root 10 = 19.464563180919 Norms of the Right Residuals Root I= 1 Norm= 8.98D-07 Max= 1.57D-07 Root I= 2 Norm= 3.02D-06 Max= 5.75D-07 Root I= 3 Norm= 8.41D-07 Max= 1.54D-07 Root I= 4 Norm= 4.01D-06 Max= 7.69D-07 Root I= 5 Norm= 1.57D-07 Max= 2.69D-08 Root I= 6 Norm= 1.32D-07 Max= 2.37D-08 Root I= 7 Norm= 1.30D-07 Max= 2.77D-08 Root I= 8 Norm= 1.66D-07 Max= 2.48D-08 Root I= 9 Norm= 1.50D-06 Max= 3.28D-07 Root I= 10 Norm= 8.25D-06 Max= 1.34D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 121, NNew= 1 Right eigenvalues (eV) at iteration 15 Root 1 = 8.066946622936 Root 2 = 9.738679481756 Root 3 = 13.382805885472 Root 4 = 13.767222993638 Root 5 = 16.441101732166 Root 6 = 16.441101733807 Root 7 = 17.582344785181 Root 8 = 17.582344786010 Root 9 = 19.047859145386 Root 10 = 19.464563180919 Norms of the Right Residuals Root I= 1 Norm= 8.98D-07 Max= 1.57D-07 Root I= 2 Norm= 3.02D-06 Max= 5.75D-07 Root I= 3 Norm= 8.41D-07 Max= 1.54D-07 Root I= 4 Norm= 4.01D-06 Max= 7.69D-07 Root I= 5 Norm= 1.57D-07 Max= 2.69D-08 Root I= 6 Norm= 1.32D-07 Max= 2.37D-08 Root I= 7 Norm= 1.31D-07 Max= 2.81D-08 Root I= 8 Norm= 1.66D-07 Max= 2.48D-08 Root I= 9 Norm= 1.50D-06 Max= 3.28D-07 Root I= 10 Norm= 8.25D-06 Max= 1.34D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.296454846409 8.066946622936 153.694072041450 2 0.357889901215 9.738679481756 127.311087477790 3 0.491809088214 13.382805885472 92.644389078818 4 0.505936157611 13.767222993638 90.057513849591 5 0.604199397446 16.441101732166 75.411118769147 6 0.604199397506 16.441101733807 75.411118761618 7 0.646139309758 17.582344785181 70.516298626164 8 0.646139309789 17.582344786010 70.516298622838 9 0.699995973856 19.047859145386 65.090877980392 10 0.715309566052 19.464563180919 63.697390169813 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.0669 eV 153.69 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.685082 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.685082 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 -0.138169 1 1 1 1 7 1 2 1 -0.138169 ---------------------------------------------- Excited State 2: Singlet-A 9.7387 eV 127.31 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.189069 1 1 7 1 0.158405 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.189069 1 1 7 1 0.158405 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.889839 1 1 1 1 2 1 4 1 -0.180368 1 1 1 1 4 1 2 1 -0.180368 ---------------------------------------------- Excited State 3: Singlet-A 13.3828 eV 92.64 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.622341 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.622341 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.336640 1 1 1 1 2 1 4 1 -0.175177 1 1 1 1 4 1 2 1 -0.175177 1 1 1 1 4 1 4 1 -0.157699 ---------------------------------------------- Excited State 4: Singlet-A 13.7672 eV 90.06 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.577216 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.577216 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.383830 1 1 1 1 3 1 2 1 0.383830 ---------------------------------------------- Excited State 5: Singlet-A 16.4411 eV 75.41 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.305583 1 1 6 1 -0.594482 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.305583 1 1 6 1 -0.594482 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 0.187220 1 1 1 1 9 1 2 1 0.187220 ---------------------------------------------- Excited State 6: Singlet-A 16.4411 eV 75.41 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.628558 1 1 6 1 -0.227387 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.628558 1 1 6 1 -0.227387 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.197343 1 1 1 1 8 1 2 1 0.197343 ---------------------------------------------- Excited State 7: Singlet-A 17.5823 eV 70.52 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 -0.454641 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 -0.454641 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.519110 1 1 1 1 4 1 6 1 0.137619 1 1 1 1 6 1 2 1 0.519110 1 1 1 1 6 1 4 1 0.137619 ---------------------------------------------- Excited State 8: Singlet-A 17.5823 eV 70.52 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.401535 1 1 9 1 -0.214014 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.401535 1 1 9 1 -0.214014 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.463072 1 1 1 1 2 1 6 1 0.234828 1 1 1 1 4 1 5 1 -0.122763 1 1 1 1 5 1 2 1 -0.463072 1 1 1 1 5 1 4 1 -0.122763 1 1 1 1 6 1 2 1 0.234828 ---------------------------------------------- Excited State 9: Singlet-A 19.0479 eV 65.09 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.379160 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.379160 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.531125 1 1 1 1 2 1 7 1 -0.129547 1 1 1 1 3 1 2 1 0.531125 1 1 1 1 3 1 4 1 0.177728 1 1 1 1 4 1 3 1 0.177728 1 1 1 1 4 1 7 1 -0.108000 1 1 1 1 7 1 2 1 -0.129547 1 1 1 1 7 1 4 1 -0.108000 ---------------------------------------------- Excited State 10: Singlet-A 19.4646 eV 63.70 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.123203 1 1 7 1 0.571947 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.123203 1 1 7 1 0.571947 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.261712 1 1 1 1 2 1 4 1 -0.279001 1 1 1 1 2 1 10 1 -0.107670 1 1 1 1 4 1 2 1 -0.279001 1 1 1 1 4 1 4 1 -0.209906 1 1 1 1 10 1 2 1 -0.107670 Total Energy, E(EOM-CCSD) = -0.320006035319 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:42:14 2020, MaxMem= 33554432 cpu: 8.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 27 3.495993 Leave Link 108 at Fri Dec 4 12:42:14 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.850000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.850000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 293.0343902 293.0343902 Leave Link 202 at Fri Dec 4 12:42:14 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2860417344 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:42:14 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.37D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:42:14 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:42:14 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:42:14 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.02746212819713 Leave Link 401 at Fri Dec 4 12:42:15 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071877. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.946891736763273 DIIS: error= 1.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.946891736763273 IErMin= 1 ErrMin= 1.77D-03 ErrMax= 1.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.817 Goal= None Shift= 0.000 GapD= 1.817 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.60D-05 MaxDP=1.55D-03 OVMax= 3.85D-03 Cycle 2 Pass 1 IDiag 1: E=-0.946923358712197 Delta-E= -0.000031621949 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.946923358712197 IErMin= 2 ErrMin= 2.76D-04 ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-07 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: -0.150D+00 0.115D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.150D+00 0.115D+01 Gap= 0.377 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=5.28D-04 DE=-3.16D-05 OVMax= 1.01D-03 Cycle 3 Pass 1 IDiag 1: E=-0.946924819154254 Delta-E= -0.000001460442 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.946924819154254 IErMin= 3 ErrMin= 2.52D-05 ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-09 BMatP= 4.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-01-0.252D+00 0.123D+01 Coeff: 0.264D-01-0.252D+00 0.123D+01 Gap= 0.377 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=1.32D-04 DE=-1.46D-06 OVMax= 1.54D-04 Cycle 4 Pass 1 IDiag 1: E=-0.946924846481857 Delta-E= -0.000000027328 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.946924846481857 IErMin= 4 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-11 BMatP= 7.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.337D-01-0.212D+00 0.118D+01 Coeff: -0.317D-02 0.337D-01-0.212D+00 0.118D+01 Gap= 0.377 Goal= None Shift= 0.000 RMSDP=5.13D-07 MaxDP=1.38D-05 DE=-2.73D-08 OVMax= 1.04D-05 Cycle 5 Pass 1 IDiag 1: E=-0.946924846616703 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 8.15D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.946924846616703 IErMin= 5 ErrMin= 8.15D-08 ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-14 BMatP= 4.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-03-0.316D-02 0.208D-01-0.139D+00 0.112D+01 Coeff: 0.286D-03-0.316D-02 0.208D-01-0.139D+00 0.112D+01 Gap= 0.377 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=4.35D-07 DE=-1.35D-10 OVMax= 3.05D-07 Cycle 6 Pass 1 IDiag 1: E=-0.946924846616857 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.34D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.946924846616857 IErMin= 6 ErrMin= 6.34D-09 ErrMax= 6.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-16 BMatP= 7.04D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-04 0.374D-03-0.249D-02 0.177D-01-0.174D+00 0.116D+01 Coeff: -0.336D-04 0.374D-03-0.249D-02 0.177D-01-0.174D+00 0.116D+01 Gap= 0.377 Goal= None Shift= 0.000 RMSDP=1.10D-09 MaxDP=1.40D-08 DE=-1.54D-13 OVMax= 2.58D-08 SCF Done: E(RHF) = -0.946924846617 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.3970 KE= 6.778362031505D-01 PE=-2.340125522656D+00 EE= 4.293227385155D-01 Leave Link 502 at Fri Dec 4 12:42:15 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12503514D+02 Leave Link 801 at Fri Dec 4 12:42:15 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 4 was old state 5 New state 5 was old state 4 Excitation Energies [eV] at current iteration: Root 1 : 6.964662875418490 Root 2 : 12.459252941559190 Root 3 : 13.862304781142530 Root 4 : 15.797162828311360 Root 5 : 15.797162828311420 Root 6 : 17.846095847925030 Root 7 : 19.792830622113530 Root 8 : 19.792830622113750 Root 9 : 26.733641466137130 Root 10 : 34.557142291053270 Root 11 : 35.771365720702920 Root 12 : 45.478251159365660 Root 13 : 51.454007509544200 Root 14 : 51.454007509544250 Root 15 : 52.321606514661770 Root 16 : 52.321606514661780 Root 17 : 53.097932123579940 Root 18 : 53.097932123580040 Root 19 : 56.280097669076560 Root 20 : 56.280097669076920 Root 21 : 58.042768357760340 Root 22 : 58.881723982035300 Root 23 : 58.881723982035350 Root 24 : 62.325181554021380 Root 25 : 66.891552305800470 Root 26 : 66.891552305800640 Root 27 : 83.300024615880130 Root 28 : 83.805139594838560 Root 29 : 86.741720377207460 Root 30 : 119.449399687378700 Root 31 : 119.449399687379900 Root 32 : 121.326539985417300 Root 33 : 122.979420449012500 Root 34 : 122.979420449015900 Root 35 : 128.498100475486400 Root 36 : 160.195891624576700 Root 37 : 160.195891624576900 Root 38 : 161.967797777453100 Root 39 : 162.791884183751900 Root 40 : 162.791884183752000 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. New state 4 was old state 5 Root 4 not converged, maximum delta is 0.070757093974673 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.070757093974673 Root 6 has converged. Root 7 not converged, maximum delta is 0.452187251638593 Root 8 not converged, maximum delta is 0.452187251638593 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.964620194015315 Change is -0.000042681403176 Root 2 : 12.459217686995000 Change is -0.000035254564195 Root 3 : 13.862234609669660 Change is -0.000070171472864 Root 4 : 15.797152759305550 Change is -0.000010069005868 Root 5 : 15.797152759305640 Change is -0.000010069005723 Root 6 : 17.846077141869280 Change is -0.000018706055747 Root 7 : 19.792818943158060 Change is -0.000011678955464 Root 8 : 19.792818943158320 Change is -0.000011678955428 Root 9 : 26.733605580914340 Change is -0.000035885222795 Root 10 : 34.557010462335260 Change is -0.000131828718017 Root 11 : 35.771259806013000 Change is -0.000105914689927 Root 12 : 45.478144339545290 Change is -0.000106819820367 Root 13 : 51.453914015953630 Change is -0.000093493590573 Root 14 : 51.453914015953710 Change is -0.000093493590548 Root 15 : 52.321497331474410 Change is -0.000109183187370 Root 16 : 52.321497331474520 Change is -0.000109183187249 Root 17 : 53.097837686283480 Change is -0.000094437296566 Root 18 : 53.097837686283600 Change is -0.000094437296343 Root 19 : 56.279965299279340 Change is -0.000132369797228 Root 20 : 56.279965299279520 Change is -0.000132369797397 Root 21 : 58.042669005788000 Change is -0.000099351972341 Root 22 : 58.881522988954010 Change is -0.000200993081342 Root 23 : 58.881522988954050 Change is -0.000200993081246 Root 24 : 62.325072719258780 Change is -0.000108834762610 Root 25 : 66.891326056041810 Change is -0.000226249758680 Root 26 : 66.891326056042080 Change is -0.000226249758572 Root 27 : 83.299335705200780 Change is -0.000688910679368 Root 28 : 83.804808259655420 Change is -0.000331335183150 Root 29 : 86.741032486146480 Change is -0.000687891060973 Root 30 : 119.448893263053300 Change is -0.000506424325472 Root 31 : 119.448893263054400 Change is -0.000506424325521 Root 32 : 121.326022578021400 Change is -0.000517407395842 Root 33 : 122.978906854785800 Change is -0.000513594226772 Root 34 : 122.978906854789300 Change is -0.000513594226627 Root 35 : 128.497653306671500 Change is -0.000447168814869 Root 36 : 160.195884370834700 Change is -0.000007253742193 Root 37 : 160.195884370834800 Change is -0.000007253741903 Root 38 : 161.967735002107400 Change is -0.000062775345643 Root 39 : 162.791881332983200 Change is -0.000002850768734 Root 40 : 162.791881332983300 Change is -0.000002850768637 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.5895 6.7057 1.1442 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2619 0.0686 0.0233 4 0.9262 -1.1546 0.0000 2.1910 0.8480 5 1.1546 0.9262 0.0000 2.1910 0.8480 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.2873 0.0825 0.0540 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.3406 0.1160 0.3022 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0395 0.0016 0.0020 4 -0.3856 0.4806 0.0000 0.3797 0.4360 5 -0.4806 -0.3856 0.0000 0.3797 0.4360 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2918 0.0852 0.0578 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 -0.8401 -0.6740 0.0000 5 0.6740 -0.8401 0.0000 6 0.0000 0.0000 0.0000 7 0.7278 -0.2480 0.0000 8 0.2480 0.7278 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1907 0.0000 0.0000 0.0000 2 -0.8942 -0.8942 -0.7432 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1382 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 -0.6740 0.8401 5 0.0000 0.0000 0.0000 0.0000 -0.8401 -0.6740 6 -0.2453 -0.2453 2.1458 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.4558 -1.3374 8 0.0000 0.0000 0.0000 0.0000 1.3374 -0.4558 9 0.0000 0.0000 -1.0202 0.0000 0.0000 0.0000 10 0.1855 0.1855 0.2274 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 550.2865 -550.2865 0.0000 0.0000 5 -550.2865 550.2865 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8820 0.8820 0.5880 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0103 -0.0103 -0.0069 4 -0.3571 -0.5549 0.0000 0.9121 0.6080 5 -0.5549 -0.3571 0.0000 0.9121 0.6080 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0838 0.0838 0.0559 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 6.9646 eV 178.02 nm f=1.1442 =0.000 1 -> 2 0.70259 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.4592 eV 99.51 nm f=0.0000 =0.000 1 -> 3 0.70681 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 13.8622 eV 89.44 nm f=0.0233 =0.000 1 -> 4 0.70244 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.7972 eV 78.49 nm f=0.8480 =0.000 1 -> 6 0.70211 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.7972 eV 78.49 nm f=0.8480 =0.000 1 -> 5 0.70211 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 17.8461 eV 69.47 nm f=0.0000 =0.000 1 -> 7 0.70631 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 19.7928 eV 62.64 nm f=0.0000 =0.000 1 -> 8 -0.67358 1 -> 9 0.21462 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 19.7928 eV 62.64 nm f=0.0000 =0.000 1 -> 8 0.21462 1 -> 9 0.67358 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 26.7336 eV 46.38 nm f=0.0540 =0.000 1 -> 10 0.70542 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 34.5570 eV 35.88 nm f=0.0000 =0.000 1 -> 11 0.70625 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.323021975622 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:42:16 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12503514D+02 Leave Link 801 at Fri Dec 4 12:42:16 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275837 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.4495760141D-01 E2= -0.4897095900D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1022231677D+01 E2 = -0.4897095900D-01 EUMP2 = -0.99589580561866D+00 Leave Link 804 at Fri Dec 4 12:42:17 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.22016169D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.0350477D-01 conv= 1.00D-06. RLE energy= -0.0677916196 E3= -0.15846312D-01 EUMP3= -0.10117421173D+01 E4(DQ)= -0.83191639D-02 UMP4(DQ)= -0.10200612812D+01 E4(SDQ)= -0.99077480D-02 UMP4(SDQ)= -0.10216498654D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.62566599E-01 E(Corr)= -1.0094914451 NORM(A)= 0.10568694D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.2273951D-02 conv= 1.00D-06. RLE energy= -0.0851511906 DE(Corr)= -0.75415105E-01 E(CORR)= -1.0223399519 Delta=-1.28D-02 NORM(A)= 0.11000846D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.4236894D-03 conv= 1.00D-06. RLE energy= -0.0836776888 DE(Corr)= -0.84074493E-01 E(CORR)= -1.0309993401 Delta=-8.66D-03 NORM(A)= 0.10985324D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5818100D-03 conv= 1.00D-06. RLE energy= -0.0845314401 DE(Corr)= -0.84043259E-01 E(CORR)= -1.0309681057 Delta= 3.12D-05 NORM(A)= 0.11010881D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.1927044D-04 conv= 1.00D-06. RLE energy= -0.0843897845 DE(Corr)= -0.84468013E-01 E(CORR)= -1.0313928593 Delta=-4.25D-04 NORM(A)= 0.11006885D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.5030595D-05 conv= 1.00D-06. RLE energy= -0.0844040628 DE(Corr)= -0.84397381E-01 E(CORR)= -1.0313222273 Delta= 7.06D-05 NORM(A)= 0.11007359D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.9055778D-06 conv= 1.00D-06. RLE energy= -0.0844064894 DE(Corr)= -0.84405583E-01 E(CORR)= -1.0313304291 Delta=-8.20D-06 NORM(A)= 0.11007418D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8128593D-06 conv= 1.00D-06. RLE energy= -0.0844060705 DE(Corr)= -0.84406302E-01 E(CORR)= -1.0313311490 Delta=-7.20D-07 NORM(A)= 0.11007409D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.8556054D-07 conv= 1.00D-06. RLE energy= -0.0844062401 DE(Corr)= -0.84406155E-01 E(CORR)= -1.0313310017 Delta= 1.47D-07 NORM(A)= 0.11007414D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.4637403D-08 conv= 1.00D-06. RLE energy= -0.0844062336 DE(Corr)= -0.84406233E-01 E(CORR)= -1.0313310797 Delta=-7.80D-08 NORM(A)= 0.11007414D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7515780D-08 conv= 1.00D-06. RLE energy= -0.0844062329 DE(Corr)= -0.84406233E-01 E(CORR)= -1.0313310797 Delta=-4.55D-11 NORM(A)= 0.11007414D+01 CI/CC converged in 11 iterations to DelEn=-4.55D-11 Conv= 1.00D-08 ErrA1= 1.75D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.396241D+00 ABAB 1 1 2 4 -0.131420D+00 ABAB 1 1 4 2 -0.131420D+00 Largest amplitude= 3.96D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.355808024885 Root 2 = 14.589750938243 Root 3 = 16.237471379579 Root 4 = 17.965414586822 Root 5 = 17.965414586822 Root 6 = 20.101140693292 Root 7 = 22.023070908665 Root 8 = 22.023070908665 Root 9 = 28.997995710871 Root 10 = 36.871902064747 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.43D-01 Max= 1.22D-01 Root I= 2 Norm= 3.38D-01 Max= 9.87D-02 Root I= 3 Norm= 4.58D-01 Max= 1.07D-01 Root I= 4 Norm= 3.67D-01 Max= 1.33D-01 Root I= 5 Norm= 8.06D-02 Max= 2.23D-02 Root I= 6 Norm= 3.94D-01 Max= 1.47D-01 Root I= 7 Norm= 3.79D-01 Max= 1.41D-01 Root I= 8 Norm= 3.79D-01 Max= 1.37D-01 Root I= 9 Norm= 3.71D-01 Max= 1.23D-01 Root I= 10 Norm= 5.22D-01 Max= 1.38D-01 Root I= 11 Norm= 9.49D-01 Max= 8.15D-01 Root I= 12 Norm= 9.49D-01 Max= 8.58D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 8.082601238414 Root 2 = 10.478308201256 Root 3 = 13.547470933231 Root 4 = 14.078119254815 Root 5 = 16.672316841720 Root 6 = 16.672316841720 Root 7 = 17.865205743908 Root 8 = 17.865205743908 Root 9 = 20.909389052920 Root 10 = 21.867935006754 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.56D-01 Max= 2.24D-02 Root I= 2 Norm= 2.94D-01 Max= 5.53D-02 Root I= 3 Norm= 1.50D-01 Max= 4.20D-02 Root I= 4 Norm= 1.96D-01 Max= 5.37D-02 Root I= 5 Norm= 2.06D-01 Max= 3.42D-02 Root I= 6 Norm= 2.35D-01 Max= 3.18D-02 Root I= 7 Norm= 1.61D-01 Max= 7.53D-02 Root I= 8 Norm= 1.61D-01 Max= 7.58D-02 Root I= 9 Norm= 3.93D-01 Max= 1.15D-01 Root I= 10 Norm= 2.61D-01 Max= 9.48D-02 Root I= 11 Norm= 7.31D-01 Max= 3.56D-01 Root I= 12 Norm= 7.31D-01 Max= 4.04D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 8.004115227200 Root 2 = 9.521824912909 Root 3 = 13.358466564440 Root 4 = 13.653115680519 Root 5 = 16.426485415482 Root 6 = 16.426485415482 Root 7 = 17.413107625669 Root 8 = 17.413107625669 Root 9 = 19.269176714976 Root 10 = 19.482842111527 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.26D-02 Max= 4.82D-03 Root I= 2 Norm= 7.01D-02 Max= 1.25D-02 Root I= 3 Norm= 5.80D-02 Max= 1.32D-02 Root I= 4 Norm= 6.58D-02 Max= 1.40D-02 Root I= 5 Norm= 5.77D-02 Max= 7.99D-03 Root I= 6 Norm= 6.73D-02 Max= 8.12D-03 Root I= 7 Norm= 4.02D-02 Max= 1.14D-02 Root I= 8 Norm= 4.02D-02 Max= 1.22D-02 Root I= 9 Norm= 1.75D-01 Max= 3.83D-02 Root I= 10 Norm= 1.62D-01 Max= 3.70D-02 Root I= 11 Norm= 6.66D-01 Max= 3.89D-01 Root I= 12 Norm= 6.66D-01 Max= 3.72D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 8.002898793264 Root 2 = 9.486652289830 Root 3 = 13.348984300271 Root 4 = 13.630693390955 Root 5 = 16.418996211065 Root 6 = 16.418996211065 Root 7 = 17.395956582177 Root 8 = 17.395956582177 Root 9 = 18.932874363571 Root 10 = 19.276748655199 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.47D-03 Max= 7.89D-04 Root I= 2 Norm= 1.12D-02 Max= 2.69D-03 Root I= 3 Norm= 1.20D-02 Max= 3.22D-03 Root I= 4 Norm= 1.37D-02 Max= 2.51D-03 Root I= 5 Norm= 1.33D-02 Max= 2.33D-03 Root I= 6 Norm= 1.40D-02 Max= 2.52D-03 Root I= 7 Norm= 8.29D-03 Max= 2.46D-03 Root I= 8 Norm= 8.29D-03 Max= 2.58D-03 Root I= 9 Norm= 4.99D-02 Max= 7.66D-03 Root I= 10 Norm= 6.87D-02 Max= 1.28D-02 Root I= 11 Norm= 6.84D-01 Max= 3.90D-01 Root I= 12 Norm= 6.84D-01 Max= 3.26D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 8.002575261127 Root 2 = 9.484869121680 Root 3 = 13.347171752951 Root 4 = 13.627083978689 Root 5 = 16.416892754933 Root 6 = 16.416892754933 Root 7 = 17.392796247115 Root 8 = 17.392796247115 Root 9 = 18.922362173775 Root 10 = 19.240333667455 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.90D-04 Max= 1.03D-04 Root I= 2 Norm= 1.64D-03 Max= 4.30D-04 Root I= 3 Norm= 2.07D-03 Max= 5.24D-04 Root I= 4 Norm= 2.43D-03 Max= 3.62D-04 Root I= 5 Norm= 2.74D-03 Max= 3.97D-04 Root I= 6 Norm= 3.03D-03 Max= 5.29D-04 Root I= 7 Norm= 1.63D-03 Max= 2.72D-04 Root I= 8 Norm= 1.63D-03 Max= 2.42D-04 Root I= 9 Norm= 9.73D-03 Max= 1.90D-03 Root I= 10 Norm= 1.76D-02 Max= 3.59D-03 Root I= 11 Norm= 6.65D-01 Max= 3.89D-01 Root I= 12 Norm= 6.65D-01 Max= 3.78D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 8.002496078641 Root 2 = 9.484701829178 Root 3 = 13.347110353203 Root 4 = 13.626726432940 Root 5 = 16.416495582731 Root 6 = 16.416495582731 Root 7 = 17.392228121261 Root 8 = 17.392228121261 Root 9 = 18.922424060130 Root 10 = 19.235746394592 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 8.95D-05 Max= 1.55D-05 Root I= 2 Norm= 2.05D-04 Max= 5.37D-05 Root I= 3 Norm= 3.07D-04 Max= 5.26D-05 Root I= 4 Norm= 3.47D-04 Max= 5.53D-05 Root I= 5 Norm= 5.73D-04 Max= 9.29D-05 Root I= 6 Norm= 4.00D-04 Max= 6.77D-05 Root I= 7 Norm= 2.81D-04 Max= 4.09D-05 Root I= 8 Norm= 2.81D-04 Max= 4.60D-05 Root I= 9 Norm= 2.31D-03 Max= 4.89D-04 Root I= 10 Norm= 3.14D-03 Max= 3.74D-04 Root I= 11 Norm= 6.75D-01 Max= 3.92D-01 Root I= 12 Norm= 6.75D-01 Max= 3.89D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 8.002489125163 Root 2 = 9.484707701645 Root 3 = 13.347109001010 Root 4 = 13.626680296542 Root 5 = 16.416446911193 Root 6 = 16.416446911193 Root 7 = 17.392248941690 Root 8 = 17.392248941690 Root 9 = 18.922390345405 Root 10 = 19.235422571802 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.11D-05 Max= 1.53D-06 Root I= 2 Norm= 3.83D-05 Max= 7.25D-06 Root I= 3 Norm= 6.22D-05 Max= 1.21D-05 Root I= 4 Norm= 6.07D-05 Max= 7.66D-06 Root I= 5 Norm= 1.04D-04 Max= 1.23D-05 Root I= 6 Norm= 8.34D-05 Max= 1.10D-05 Root I= 7 Norm= 2.88D-05 Max= 5.41D-06 Root I= 8 Norm= 2.88D-05 Max= 5.45D-06 Root I= 9 Norm= 5.31D-04 Max= 8.09D-05 Root I= 10 Norm= 7.84D-04 Max= 1.18D-04 Root I= 11 Norm= 7.49D-01 Max= 4.36D-01 Root I= 12 Norm= 7.49D-01 Max= 3.70D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 82, NNew= 12 Right eigenvalues (eV) at iteration 8 Root 1 = 8.002488953148 Root 2 = 9.484709296032 Root 3 = 13.347105497645 Root 4 = 13.626677389681 Root 5 = 16.416454132110 Root 6 = 16.416454132110 Root 7 = 17.392245680675 Root 8 = 17.392245680675 Root 9 = 18.922397983788 Root 10 = 19.235365157789 Norms of the Right Residuals Root I= 1 Norm= 1.39D-06 Max= 2.05D-07 Root I= 2 Norm= 5.92D-06 Max= 1.06D-06 Root I= 3 Norm= 1.29D-05 Max= 2.33D-06 Root I= 4 Norm= 7.74D-06 Max= 1.29D-06 Root I= 5 Norm= 1.97D-05 Max= 2.04D-06 Root I= 6 Norm= 1.99D-05 Max= 2.23D-06 Root I= 7 Norm= 2.49D-06 Max= 4.83D-07 Root I= 8 Norm= 2.50D-06 Max= 4.46D-07 Root I= 9 Norm= 7.56D-05 Max= 1.32D-05 Root I= 10 Norm= 2.16D-04 Max= 3.64D-05 New vectors created: 8 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 102, NOld= 94, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 8.002488957429 Root 2 = 9.484708858943 Root 3 = 13.347104286296 Root 4 = 13.626677994824 Root 5 = 16.416458761428 Root 6 = 16.416458761428 Root 7 = 17.392245593740 Root 8 = 17.392245594363 Root 9 = 18.922391709552 Root 10 = 19.235357066507 Norms of the Right Residuals Root I= 1 Norm= 8.03D-07 Max= 1.56D-07 Root I= 2 Norm= 3.58D-06 Max= 6.52D-07 Root I= 3 Norm= 1.71D-06 Max= 2.92D-07 Root I= 4 Norm= 8.44D-07 Max= 1.31D-07 Root I= 5 Norm= 4.15D-06 Max= 6.43D-07 Root I= 6 Norm= 4.14D-06 Max= 5.00D-07 Root I= 7 Norm= 3.77D-07 Max= 5.35D-08 Root I= 8 Norm= 3.54D-07 Max= 4.09D-08 Root I= 9 Norm= 1.11D-05 Max= 1.60D-06 Root I= 10 Norm= 4.49D-05 Max= 7.28D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 102, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 8.002488958569 Root 2 = 9.484708655603 Root 3 = 13.347103968779 Root 4 = 13.626678070154 Root 5 = 16.416459828250 Root 6 = 16.416459828584 Root 7 = 17.392245568528 Root 8 = 17.392245569170 Root 9 = 18.922390797088 Root 10 = 19.235355386974 Norms of the Right Residuals Root I= 1 Norm= 8.10D-07 Max= 1.58D-07 Root I= 2 Norm= 3.47D-06 Max= 6.51D-07 Root I= 3 Norm= 8.08D-07 Max= 1.19D-07 Root I= 4 Norm= 4.59D-07 Max= 8.11D-08 Root I= 5 Norm= 1.32D-06 Max= 1.73D-07 Root I= 6 Norm= 1.32D-06 Max= 1.64D-07 Root I= 7 Norm= 2.56D-07 Max= 4.38D-08 Root I= 8 Norm= 2.82D-07 Max= 4.99D-08 Root I= 9 Norm= 1.55D-06 Max= 3.06D-07 Root I= 10 Norm= 8.07D-06 Max= 9.86D-07 New vectors created: 5 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 113, NOld= 108, NNew= 5 Right eigenvalues (eV) at iteration 11 Root 1 = 8.002488958569 Root 2 = 9.484708740057 Root 3 = 13.347103966694 Root 4 = 13.626678070154 Root 5 = 16.416459970755 Root 6 = 16.416459974972 Root 7 = 17.392245567079 Root 8 = 17.392245568032 Root 9 = 18.922390797088 Root 10 = 19.235354885891 Norms of the Right Residuals Root I= 1 Norm= 8.10D-07 Max= 1.58D-07 Root I= 2 Norm= 3.50D-06 Max= 6.55D-07 Root I= 3 Norm= 8.07D-07 Max= 1.17D-07 Root I= 4 Norm= 4.59D-07 Max= 8.11D-08 Root I= 5 Norm= 2.85D-07 Max= 4.03D-08 Root I= 6 Norm= 1.49D-07 Max= 1.92D-08 Root I= 7 Norm= 1.17D-07 Max= 2.00D-08 Root I= 8 Norm= 1.66D-07 Max= 2.52D-08 Root I= 9 Norm= 1.55D-06 Max= 3.06D-07 Root I= 10 Norm= 1.38D-06 Max= 2.47D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 113, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 8.002488958569 Root 2 = 9.484708740057 Root 3 = 13.347103966695 Root 4 = 13.626678070154 Root 5 = 16.416459983770 Root 6 = 16.416459983770 Root 7 = 17.392245566951 Root 8 = 17.392245567976 Root 9 = 18.922390797088 Root 10 = 19.235354885891 Norms of the Right Residuals Root I= 1 Norm= 8.10D-07 Max= 1.58D-07 Root I= 2 Norm= 3.50D-06 Max= 6.55D-07 Root I= 3 Norm= 8.07D-07 Max= 1.17D-07 Root I= 4 Norm= 4.59D-07 Max= 8.11D-08 Root I= 5 Norm= 1.89D-07 Max= 3.41D-08 Root I= 6 Norm= 2.00D-07 Max= 2.89D-08 Root I= 7 Norm= 1.06D-07 Max= 1.83D-08 Root I= 8 Norm= 1.56D-07 Max= 2.51D-08 Root I= 9 Norm= 1.55D-06 Max= 3.06D-07 Root I= 10 Norm= 1.38D-06 Max= 2.47D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 116, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 8.002488958569 Root 2 = 9.484708740057 Root 3 = 13.347103966694 Root 4 = 13.626678070154 Root 5 = 16.416459983638 Root 6 = 16.416459984920 Root 7 = 17.392245566951 Root 8 = 17.392245567976 Root 9 = 18.922390797088 Root 10 = 19.235354885891 Norms of the Right Residuals Root I= 1 Norm= 8.10D-07 Max= 1.58D-07 Root I= 2 Norm= 3.50D-06 Max= 6.55D-07 Root I= 3 Norm= 8.07D-07 Max= 1.17D-07 Root I= 4 Norm= 4.59D-07 Max= 8.11D-08 Root I= 5 Norm= 1.16D-07 Max= 1.68D-08 Root I= 6 Norm= 1.07D-07 Max= 1.74D-08 Root I= 7 Norm= 1.06D-07 Max= 1.83D-08 Root I= 8 Norm= 1.56D-07 Max= 2.51D-08 Root I= 9 Norm= 1.55D-06 Max= 3.06D-07 Root I= 10 Norm= 1.38D-06 Max= 2.47D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 118, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 8.002488958569 Root 2 = 9.484708740057 Root 3 = 13.347103966694 Root 4 = 13.626678070154 Root 5 = 16.416459984625 Root 6 = 16.416459984801 Root 7 = 17.392245566951 Root 8 = 17.392245567976 Root 9 = 18.922390797088 Root 10 = 19.235354885891 Norms of the Right Residuals Root I= 1 Norm= 8.10D-07 Max= 1.58D-07 Root I= 2 Norm= 3.50D-06 Max= 6.55D-07 Root I= 3 Norm= 8.07D-07 Max= 1.17D-07 Root I= 4 Norm= 4.59D-07 Max= 8.11D-08 Root I= 5 Norm= 2.06D-07 Max= 3.26D-08 Root I= 6 Norm= 2.07D-07 Max= 3.36D-08 Root I= 7 Norm= 1.06D-07 Max= 1.83D-08 Root I= 8 Norm= 1.56D-07 Max= 2.51D-08 Root I= 9 Norm= 1.55D-06 Max= 3.06D-07 Root I= 10 Norm= 1.38D-06 Max= 2.47D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 119, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 8.002488958569 Root 2 = 9.484708740057 Root 3 = 13.347103966694 Root 4 = 13.626678070154 Root 5 = 16.416459984793 Root 6 = 16.416459985434 Root 7 = 17.392245566951 Root 8 = 17.392245567976 Root 9 = 18.922390797088 Root 10 = 19.235354885891 Norms of the Right Residuals Root I= 1 Norm= 8.10D-07 Max= 1.58D-07 Root I= 2 Norm= 3.50D-06 Max= 6.55D-07 Root I= 3 Norm= 8.07D-07 Max= 1.17D-07 Root I= 4 Norm= 4.59D-07 Max= 8.11D-08 Root I= 5 Norm= 1.10D-07 Max= 1.91D-08 Root I= 6 Norm= 1.08D-07 Max= 1.71D-08 Root I= 7 Norm= 1.06D-07 Max= 1.83D-08 Root I= 8 Norm= 1.56D-07 Max= 2.51D-08 Root I= 9 Norm= 1.55D-06 Max= 3.06D-07 Root I= 10 Norm= 1.38D-06 Max= 2.47D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.294086070727 8.002488958569 154.932032001414 2 0.348556647787 9.484708740057 130.720078960757 3 0.490497066784 13.347103966694 92.892201822495 4 0.500771226484 13.626678070154 90.986362856517 5 0.603293829853 16.416459984793 75.524313802639 6 0.603293829877 16.416459985434 75.524313799692 7 0.639153291730 17.392245566951 71.287049774410 8 0.639153291767 17.392245567976 71.287049770208 9 0.695385096697 18.922390797088 65.522474866696 10 0.706886315834 19.235354885891 64.456407629340 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.0025 eV 154.93 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.683712 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.683712 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 0.142570 1 1 1 1 7 1 2 1 0.142570 ---------------------------------------------- Excited State 2: Singlet-A 9.4847 eV 130.72 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.182635 1 1 7 1 -0.157529 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.182635 1 1 7 1 -0.157529 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.896778 1 1 1 1 2 1 4 1 0.171632 1 1 1 1 4 1 2 1 0.171632 ---------------------------------------------- Excited State 3: Singlet-A 13.3471 eV 92.89 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.618739 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.618739 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.326016 1 1 1 1 2 1 4 1 -0.195945 1 1 1 1 4 1 2 1 -0.195945 1 1 1 1 4 1 4 1 -0.162112 ---------------------------------------------- Excited State 4: Singlet-A 13.6267 eV 90.99 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.571436 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.571436 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.392845 1 1 1 1 3 1 2 1 0.392845 ---------------------------------------------- Excited State 5: Singlet-A 16.4165 eV 75.52 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.661699 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.661699 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 -0.220339 1 1 1 1 9 1 2 1 -0.220339 ---------------------------------------------- Excited State 6: Singlet-A 16.4165 eV 75.52 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.376158 1 1 6 1 -0.547972 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.376158 1 1 6 1 -0.547972 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.148909 1 1 1 1 2 1 9 1 0.162710 1 1 1 1 8 1 2 1 -0.148909 1 1 1 1 9 1 2 1 0.162710 ---------------------------------------------- Excited State 7: Singlet-A 17.3922 eV 71.29 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 -0.449139 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 -0.449139 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.144040 1 1 1 1 2 1 6 1 0.501517 1 1 1 1 4 1 6 1 0.128153 1 1 1 1 5 1 2 1 0.144040 1 1 1 1 6 1 2 1 0.501517 1 1 1 1 6 1 4 1 0.128153 ---------------------------------------------- Excited State 8: Singlet-A 17.3922 eV 71.29 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.453584 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.453584 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.516844 1 1 1 1 4 1 5 1 0.132070 1 1 1 1 5 1 2 1 0.516844 1 1 1 1 5 1 4 1 0.132070 ---------------------------------------------- Excited State 9: Singlet-A 18.9224 eV 65.52 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.386225 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.386225 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.524179 1 1 1 1 2 1 7 1 0.144614 1 1 1 1 3 1 2 1 -0.524179 1 1 1 1 3 1 4 1 -0.167278 1 1 1 1 4 1 3 1 -0.167278 1 1 1 1 4 1 7 1 0.112102 1 1 1 1 7 1 2 1 0.144614 1 1 1 1 7 1 4 1 0.112102 ---------------------------------------------- Excited State 10: Singlet-A 19.2354 eV 64.46 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.128498 1 1 7 1 -0.575377 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.128498 1 1 7 1 -0.575377 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.252087 1 1 1 1 2 1 4 1 0.276625 1 1 1 1 2 1 10 1 0.113878 1 1 1 1 4 1 2 1 0.276625 1 1 1 1 4 1 4 1 0.199735 1 1 1 1 10 1 2 1 0.113878 Total Energy, E(EOM-CCSD) = -0.324444763902 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:43:20 2020, MaxMem= 33554432 cpu: 8.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 28 3.590480 Leave Link 108 at Fri Dec 4 12:43:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.900000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.900000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 277.8144600 277.8144600 Leave Link 202 at Fri Dec 4 12:43:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2785143203 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:43:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.41D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:43:21 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:43:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:43:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.02199996192904 Leave Link 401 at Fri Dec 4 12:43:22 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071877. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.939668909748314 DIIS: error= 1.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.939668909748314 IErMin= 1 ErrMin= 1.66D-03 ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 1.61D-05 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.819 Goal= None Shift= 0.000 GapD= 1.819 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.62D-05 MaxDP=1.54D-03 OVMax= 3.68D-03 Cycle 2 Pass 1 IDiag 1: E=-0.939697384108297 Delta-E= -0.000028474360 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.939697384108297 IErMin= 2 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 1.61D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: -0.152D+00 0.115D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.152D+00 0.115D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=5.18D-04 DE=-2.85D-05 OVMax= 9.67D-04 Cycle 3 Pass 1 IDiag 1: E=-0.939698715442050 Delta-E= -0.000001331334 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.939698715442050 IErMin= 3 ErrMin= 2.43D-05 ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-09 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-01-0.251D+00 0.123D+01 Coeff: 0.264D-01-0.251D+00 0.123D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=1.27D-04 DE=-1.33D-06 OVMax= 1.47D-04 Cycle 4 Pass 1 IDiag 1: E=-0.939698740127654 Delta-E= -0.000000024686 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.939698740127654 IErMin= 4 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-11 BMatP= 6.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-02 0.332D-01-0.210D+00 0.118D+01 Coeff: -0.313D-02 0.332D-01-0.210D+00 0.118D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=4.88D-07 MaxDP=1.30D-05 DE=-2.47D-08 OVMax= 9.73D-06 Cycle 5 Pass 1 IDiag 1: E=-0.939698740246461 Delta-E= -0.000000000119 Rises=F Damp=F DIIS: error= 7.45D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.939698740246461 IErMin= 5 ErrMin= 7.45D-08 ErrMax= 7.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-14 BMatP= 4.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-03-0.314D-02 0.207D-01-0.138D+00 0.112D+01 Coeff: 0.284D-03-0.314D-02 0.207D-01-0.138D+00 0.112D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=3.94D-07 DE=-1.19D-10 OVMax= 2.85D-07 Cycle 6 Pass 1 IDiag 1: E=-0.939698740246597 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.22D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.939698740246597 IErMin= 6 ErrMin= 6.22D-09 ErrMax= 6.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-16 BMatP= 6.08D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-04 0.381D-03-0.255D-02 0.181D-01-0.180D+00 0.116D+01 Coeff: -0.342D-04 0.381D-03-0.255D-02 0.181D-01-0.180D+00 0.116D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.09D-09 MaxDP=1.37D-08 DE=-1.36D-13 OVMax= 2.53D-08 SCF Done: E(RHF) = -0.939698740247 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.3957 KE= 6.732726934037D-01 PE=-2.315262848519D+00 EE= 4.237770945579D-01 Leave Link 502 at Fri Dec 4 12:43:23 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12498844D+02 Leave Link 801 at Fri Dec 4 12:43:23 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 6.825480383932098 Root 2 : 12.403216451622210 Root 3 : 13.713814498509200 Root 4 : 15.750384558001270 Root 5 : 15.750384558001350 Root 6 : 17.540041788242610 Root 7 : 19.578372661570550 Root 8 : 19.578372661570590 Root 9 : 26.380654137604070 Root 10 : 34.418532635321920 Root 11 : 35.677526717647540 Root 12 : 45.528946813958180 Root 13 : 51.468493036180010 Root 14 : 51.468493036180600 Root 15 : 52.521990089701470 Root 16 : 52.521990089701550 Root 17 : 52.887295501326700 Root 18 : 52.887295501326750 Root 19 : 56.400428987044760 Root 20 : 56.400428987045090 Root 21 : 57.359402143205280 Root 22 : 58.605916038945330 Root 23 : 58.605916038945810 Root 24 : 61.394384132704330 Root 25 : 65.924165125501660 Root 26 : 65.924165125501800 Root 27 : 82.690105379306910 Root 28 : 83.324115093686020 Root 29 : 85.904120294053630 Root 30 : 119.500051914829300 Root 31 : 119.500051914830400 Root 32 : 119.911232942392900 Root 33 : 122.819091273964500 Root 34 : 122.819091273966000 Root 35 : 128.794607117313100 Root 36 : 160.875751943575900 Root 37 : 160.875751943576100 Root 38 : 162.397922607705500 Root 39 : 162.977528541731400 Root 40 : 162.977528541732300 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. New state 4 was old state 5 Root 4 not converged, maximum delta is 0.247484951019281 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.247484951019281 Root 6 has converged. New state 7 was old state 8 Root 7 not converged, maximum delta is 0.060991830172670 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.060991830172670 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.825438275639875 Change is -0.000042108292222 Root 2 : 12.403180479205440 Change is -0.000035972416769 Root 3 : 13.713746889576780 Change is -0.000067608932417 Root 4 : 15.750373967743380 Change is -0.000010590257966 Root 5 : 15.750373967743450 Change is -0.000010590257812 Root 6 : 17.540023535532590 Change is -0.000018252710024 Root 7 : 19.578361402276380 Change is -0.000011259294212 Root 8 : 19.578361402276680 Change is -0.000011259293871 Root 9 : 26.380619842717780 Change is -0.000034294886291 Root 10 : 34.418400263126810 Change is -0.000132372195112 Root 11 : 35.677421357091780 Change is -0.000105360555758 Root 12 : 45.528848910119110 Change is -0.000097903839071 Root 13 : 51.468423484680880 Change is -0.000069551499128 Root 14 : 51.468423484681280 Change is -0.000069551499316 Root 15 : 52.521865342389030 Change is -0.000124747312434 Root 16 : 52.521865342389040 Change is -0.000124747312512 Root 17 : 52.887199778003010 Change is -0.000095723323689 Root 18 : 52.887199778003090 Change is -0.000095723323659 Root 19 : 56.400298777435380 Change is -0.000130209609378 Root 20 : 56.400298777435410 Change is -0.000130209609680 Root 21 : 57.359308295250320 Change is -0.000093847954963 Root 22 : 58.605722523045180 Change is -0.000193515900148 Root 23 : 58.605722523045450 Change is -0.000193515900365 Root 24 : 61.394275954072490 Change is -0.000108178631839 Root 25 : 65.923951212830660 Change is -0.000213912670994 Root 26 : 65.923951212830810 Change is -0.000213912670982 Root 27 : 82.689836107583180 Change is -0.000269271723741 Root 28 : 83.323436068743260 Change is -0.000679024942754 Root 29 : 85.903400038551580 Change is -0.000720255502051 Root 30 : 119.499557450603800 Change is -0.000494464225560 Root 31 : 119.499557450604500 Change is -0.000494464225874 Root 32 : 119.910736041027200 Change is -0.000496901365660 Root 33 : 122.818588786645800 Change is -0.000502487318687 Root 34 : 122.818588786646800 Change is -0.000502487319122 Root 35 : 128.794160966773700 Change is -0.000446150539424 Root 36 : 160.875747034831400 Change is -0.000004908744646 Root 37 : 160.875747034831600 Change is -0.000004908744356 Root 38 : 162.397864606472800 Change is -0.000058001232660 Root 39 : 162.977525806305700 Change is -0.000002735425664 Root 40 : 162.977525806306400 Change is -0.000002735425858 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.6492 7.0181 1.1736 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2461 0.0606 0.0204 4 1.0431 -1.0570 0.0000 2.2052 0.8509 5 1.0570 1.0431 0.0000 2.2052 0.8509 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.3059 0.0936 0.0605 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.3303 0.1091 0.2899 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0509 0.0026 0.0034 4 -0.4305 0.4363 0.0000 0.3757 0.4327 5 -0.4363 -0.4305 0.0000 0.3757 0.4327 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3022 0.0913 0.0628 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 -0.7832 -0.7729 0.0000 5 0.7729 -0.7832 0.0000 6 0.0000 0.0000 0.0000 7 -0.7168 -0.3567 0.0000 8 -0.3567 0.7168 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1858 0.0000 0.0000 0.0000 2 -0.8972 -0.8972 -0.7440 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1829 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 -0.7729 0.7832 5 0.0000 0.0000 0.0000 0.0000 -0.7832 -0.7729 6 -0.2309 -0.2309 2.1703 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.6341 1.2742 8 0.0000 0.0000 0.0000 0.0000 1.2742 0.6341 9 0.0000 0.0000 -1.0852 0.0000 0.0000 0.0000 10 0.1587 0.1587 0.2617 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 577.7055 -577.7039 0.0000 0.0005 5 -577.7039 577.7055 0.0000 0.0005 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8749 0.8749 0.5833 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0125 -0.0125 -0.0084 4 -0.4491 -0.4611 0.0000 0.9102 0.6068 5 -0.4611 -0.4491 0.0000 0.9102 0.6068 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0925 0.0925 0.0616 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 6.8254 eV 181.65 nm f=1.1736 =0.000 1 -> 2 0.70227 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.4032 eV 99.96 nm f=0.0000 =0.000 1 -> 3 0.70678 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 13.7137 eV 90.41 nm f=0.0204 =0.000 1 -> 4 0.70213 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.7504 eV 78.72 nm f=0.8509 =0.000 1 -> 6 0.70598 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.7504 eV 78.72 nm f=0.8509 =0.000 1 -> 5 0.70598 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 17.5400 eV 70.69 nm f=0.0000 =0.000 1 -> 7 0.70632 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 19.5784 eV 63.33 nm f=0.0000 =0.000 1 -> 9 0.70585 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 19.5784 eV 63.33 nm f=0.0000 =0.000 1 -> 8 0.70585 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 26.3806 eV 47.00 nm f=0.0605 =0.000 1 -> 10 0.70544 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 34.4184 eV 36.02 nm f=0.0000 =0.000 1 -> 11 0.70629 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.325154250678 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:43:24 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12498844D+02 Leave Link 801 at Fri Dec 4 12:43:24 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275837 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.4815084405D-01 E2= -0.5032333760D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1023792383D+01 E2 = -0.5032333760D-01 EUMP2 = -0.99002207785073D+00 Leave Link 804 at Fri Dec 4 12:43:24 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.24231112D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.0893175D-01 conv= 1.00D-06. RLE energy= -0.0702583314 E3= -0.16756919D-01 EUMP3= -0.10067789966D+01 E4(DQ)= -0.89216731D-02 UMP4(DQ)= -0.10157006697D+01 E4(SDQ)= -0.10673937D-01 UMP4(SDQ)= -0.10174529339D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.64602090E-01 E(Corr)= -1.0043008307 NORM(A)= 0.10620876D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.5482297D-02 conv= 1.00D-06. RLE energy= -0.0891099767 DE(Corr)= -0.78432023E-01 E(CORR)= -1.0181307635 Delta=-1.38D-02 NORM(A)= 0.11109961D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.0311737D-03 conv= 1.00D-06. RLE energy= -0.0871475239 DE(Corr)= -0.87809525E-01 E(CORR)= -1.0275082648 Delta=-9.38D-03 NORM(A)= 0.11079969D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.9897461D-03 conv= 1.00D-06. RLE energy= -0.0881718200 DE(Corr)= -0.87584100E-01 E(CORR)= -1.0272828399 Delta= 2.25D-04 NORM(A)= 0.11111549D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.2552568D-04 conv= 1.00D-06. RLE energy= -0.0879915333 DE(Corr)= -0.88092211E-01 E(CORR)= -1.0277909513 Delta=-5.08D-04 NORM(A)= 0.11106182D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.1124816D-05 conv= 1.00D-06. RLE energy= -0.0880105898 DE(Corr)= -0.88001733E-01 E(CORR)= -1.0277004737 Delta= 9.05D-05 NORM(A)= 0.11106824D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1856706D-05 conv= 1.00D-06. RLE energy= -0.0880138047 DE(Corr)= -0.88012584E-01 E(CORR)= -1.0277113239 Delta=-1.09D-05 NORM(A)= 0.11106907D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5293775D-06 conv= 1.00D-06. RLE energy= -0.0880135084 DE(Corr)= -0.88013668E-01 E(CORR)= -1.0277124086 Delta=-1.08D-06 NORM(A)= 0.11106901D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.0094565D-07 conv= 1.00D-06. RLE energy= -0.0880136471 DE(Corr)= -0.88013577E-01 E(CORR)= -1.0277123173 Delta= 9.14D-08 NORM(A)= 0.11106906D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0379345D-07 conv= 1.00D-06. RLE energy= -0.0880136438 DE(Corr)= -0.88013642E-01 E(CORR)= -1.0277123825 Delta=-6.52D-08 NORM(A)= 0.11106906D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9688155D-08 conv= 1.00D-06. RLE energy= -0.0880136437 DE(Corr)= -0.88013644E-01 E(CORR)= -1.0277123839 Delta=-1.44D-09 NORM(A)= 0.11106906D+01 CI/CC converged in 11 iterations to DelEn=-1.44D-09 Conv= 1.00D-08 ErrA1= 1.97D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.420806D+00 ABAB 1 1 2 4 -0.133357D+00 ABAB 1 1 4 2 -0.133357D+00 Largest amplitude= 4.21D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.325136649754 Root 2 = 14.624587115541 Root 3 = 16.191369793507 Root 4 = 18.011365744011 Root 5 = 18.011365744011 Root 6 = 19.887861940627 Root 7 = 21.904162112457 Root 8 = 21.904162112457 Root 9 = 28.741885146783 Root 10 = 36.838009142076 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.45D-01 Max= 1.23D-01 Root I= 2 Norm= 3.41D-01 Max= 1.01D-01 Root I= 3 Norm= 4.59D-01 Max= 1.09D-01 Root I= 4 Norm= 3.55D-01 Max= 1.24D-01 Root I= 5 Norm= 3.55D-01 Max= 1.30D-01 Root I= 6 Norm= 3.94D-01 Max= 1.48D-01 Root I= 7 Norm= 3.88D-01 Max= 1.49D-01 Root I= 8 Norm= 3.88D-01 Max= 1.11D-01 Root I= 9 Norm= 3.72D-01 Max= 1.25D-01 Root I= 10 Norm= 5.29D-01 Max= 1.41D-01 Root I= 11 Norm= 8.12D-01 Max= 5.33D-01 Root I= 12 Norm= 8.12D-01 Max= 7.15D-01 Root I= 13 Norm= 9.68D-01 Max= 8.48D-01 Root I= 14 Norm= 9.68D-01 Max= 8.45D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 8.032660859406 Root 2 = 10.182890291381 Root 3 = 13.514166000582 Root 4 = 13.983337306335 Root 5 = 16.538342714358 Root 6 = 16.538342714358 Root 7 = 17.674580514992 Root 8 = 17.674580514992 Root 9 = 20.587708394286 Root 10 = 21.941330397972 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.58D-01 Max= 2.29D-02 Root I= 2 Norm= 2.78D-01 Max= 4.86D-02 Root I= 3 Norm= 1.63D-01 Max= 3.10D-02 Root I= 4 Norm= 2.02D-01 Max= 5.31D-02 Root I= 5 Norm= 1.07D-01 Max= 4.88D-02 Root I= 6 Norm= 1.07D-01 Max= 3.55D-02 Root I= 7 Norm= 1.49D-01 Max= 8.03D-02 Root I= 8 Norm= 1.49D-01 Max= 7.64D-02 Root I= 9 Norm= 3.75D-01 Max= 1.15D-01 Root I= 10 Norm= 2.76D-01 Max= 9.05D-02 Root I= 11 Norm= 6.84D-01 Max= 5.84D-01 Root I= 12 Norm= 6.84D-01 Max= 5.78D-01 Root I= 13 Norm= 6.90D-01 Max= 3.72D-01 Root I= 14 Norm= 6.90D-01 Max= 3.76D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 7.952074363636 Root 2 = 9.295516952911 Root 3 = 13.327622441998 Root 4 = 13.531609383320 Root 5 = 16.403912896878 Root 6 = 16.403912896878 Root 7 = 17.243820547680 Root 8 = 17.243820547680 Root 9 = 19.196450915070 Root 10 = 19.251525705602 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.24D-02 Max= 4.94D-03 Root I= 2 Norm= 6.53D-02 Max= 1.16D-02 Root I= 3 Norm= 5.82D-02 Max= 1.37D-02 Root I= 4 Norm= 6.94D-02 Max= 1.43D-02 Root I= 5 Norm= 2.85D-02 Max= 7.64D-03 Root I= 6 Norm= 2.85D-02 Max= 8.56D-03 Root I= 7 Norm= 4.23D-02 Max= 1.26D-02 Root I= 8 Norm= 4.23D-02 Max= 1.20D-02 Root I= 9 Norm= 1.86D-01 Max= 4.03D-02 Root I= 10 Norm= 1.55D-01 Max= 3.60D-02 Root I= 11 Norm= 6.55D-01 Max= 5.76D-01 Root I= 12 Norm= 6.55D-01 Max= 4.90D-01 Root I= 13 Norm= 7.16D-01 Max= 3.60D-01 Root I= 14 Norm= 7.16D-01 Max= 3.86D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 7.950885396941 Root 2 = 9.263800952663 Root 3 = 13.318762950132 Root 4 = 13.507515884598 Root 5 = 16.399456035701 Root 6 = 16.399456035701 Root 7 = 17.226480542922 Root 8 = 17.226480542922 Root 9 = 18.829478012700 Root 10 = 19.063911825605 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.35D-03 Max= 7.92D-04 Root I= 2 Norm= 1.08D-02 Max= 2.65D-03 Root I= 3 Norm= 1.21D-02 Max= 3.41D-03 Root I= 4 Norm= 1.45D-02 Max= 2.67D-03 Root I= 5 Norm= 5.34D-03 Max= 9.42D-04 Root I= 6 Norm= 5.34D-03 Max= 9.43D-04 Root I= 7 Norm= 7.98D-03 Max= 2.28D-03 Root I= 8 Norm= 7.98D-03 Max= 2.48D-03 Root I= 9 Norm= 5.16D-02 Max= 8.22D-03 Root I= 10 Norm= 6.47D-02 Max= 1.25D-02 Root I= 11 Norm= 6.54D-01 Max= 5.48D-01 Root I= 12 Norm= 6.54D-01 Max= 5.64D-01 Root I= 13 Norm= 6.70D-01 Max= 3.66D-01 Root I= 14 Norm= 6.70D-01 Max= 3.09D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 7.950590775381 Root 2 = 9.262088477773 Root 3 = 13.317224905302 Root 4 = 13.503276759138 Root 5 = 16.397694560803 Root 6 = 16.397694560803 Root 7 = 17.223230529688 Root 8 = 17.223230529688 Root 9 = 18.818232610207 Root 10 = 19.030420232110 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.69D-04 Max= 1.03D-04 Root I= 2 Norm= 1.68D-03 Max= 4.50D-04 Root I= 3 Norm= 2.17D-03 Max= 5.69D-04 Root I= 4 Norm= 2.63D-03 Max= 4.16D-04 Root I= 5 Norm= 9.93D-04 Max= 1.85D-04 Root I= 6 Norm= 9.93D-04 Max= 2.13D-04 Root I= 7 Norm= 1.87D-03 Max= 3.40D-04 Root I= 8 Norm= 1.87D-03 Max= 2.56D-04 Root I= 9 Norm= 1.08D-02 Max= 2.18D-03 Root I= 10 Norm= 1.72D-02 Max= 3.93D-03 Root I= 11 Norm= 6.66D-01 Max= 4.81D-01 Root I= 12 Norm= 6.66D-01 Max= 5.86D-01 Root I= 13 Norm= 7.66D-01 Max= 3.58D-01 Root I= 14 Norm= 7.66D-01 Max= 4.50D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 7.950517089427 Root 2 = 9.261909117335 Root 3 = 13.317237269578 Root 4 = 13.502817002265 Root 5 = 16.397318569339 Root 6 = 16.397318569339 Root 7 = 17.222668753528 Root 8 = 17.222668753528 Root 9 = 18.818424238518 Root 10 = 19.025492939383 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 8.41D-05 Max= 1.40D-05 Root I= 2 Norm= 1.93D-04 Max= 5.67D-05 Root I= 3 Norm= 3.35D-04 Max= 5.52D-05 Root I= 4 Norm= 3.66D-04 Max= 6.06D-05 Root I= 5 Norm= 1.30D-04 Max= 1.97D-05 Root I= 6 Norm= 1.30D-04 Max= 1.87D-05 Root I= 7 Norm= 2.87D-04 Max= 4.84D-05 Root I= 8 Norm= 2.87D-04 Max= 4.44D-05 Root I= 9 Norm= 2.50D-03 Max= 5.46D-04 Root I= 10 Norm= 3.38D-03 Max= 4.49D-04 Root I= 11 Norm= 6.30D-01 Max= 5.54D-01 Root I= 12 Norm= 6.30D-01 Max= 5.24D-01 Root I= 13 Norm= 7.06D-01 Max= 3.47D-01 Root I= 14 Norm= 7.06D-01 Max= 3.92D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 7.950510765036 Root 2 = 9.261921737180 Root 3 = 13.317241907254 Root 4 = 13.502769538078 Root 5 = 16.397317603631 Root 6 = 16.397317603631 Root 7 = 17.222691554620 Root 8 = 17.222691554620 Root 9 = 18.818370477177 Root 10 = 19.025056916409 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.03D-05 Max= 1.46D-06 Root I= 2 Norm= 3.92D-05 Max= 9.00D-06 Root I= 3 Norm= 6.29D-05 Max= 1.11D-05 Root I= 4 Norm= 6.34D-05 Max= 8.05D-06 Root I= 5 Norm= 1.73D-05 Max= 2.96D-06 Root I= 6 Norm= 1.73D-05 Max= 2.57D-06 Root I= 7 Norm= 2.45D-05 Max= 3.62D-06 Root I= 8 Norm= 2.45D-05 Max= 4.24D-06 Root I= 9 Norm= 5.71D-04 Max= 8.49D-05 Root I= 10 Norm= 7.91D-04 Max= 1.13D-04 Root I= 11 Norm= 6.60D-01 Max= 4.81D-01 Root I= 12 Norm= 6.60D-01 Max= 5.80D-01 Root I= 13 Norm= 6.86D-01 Max= 4.00D-01 Root I= 14 Norm= 6.86D-01 Max= 3.83D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 94, NNew= 14 Right eigenvalues (eV) at iteration 8 Root 1 = 7.950510640845 Root 2 = 9.261923903163 Root 3 = 13.317240820220 Root 4 = 13.502766899795 Root 5 = 16.397316688732 Root 6 = 16.397316688732 Root 7 = 17.222688714733 Root 8 = 17.222688714733 Root 9 = 18.818375090090 Root 10 = 19.025001702914 Norms of the Right Residuals Root I= 1 Norm= 1.28D-06 Max= 1.91D-07 Root I= 2 Norm= 5.92D-06 Max= 1.11D-06 Root I= 3 Norm= 1.15D-05 Max= 2.09D-06 Root I= 4 Norm= 8.18D-06 Max= 1.37D-06 Root I= 5 Norm= 2.43D-06 Max= 4.64D-07 Root I= 6 Norm= 2.42D-06 Max= 3.81D-07 Root I= 7 Norm= 2.38D-06 Max= 3.89D-07 Root I= 8 Norm= 2.38D-06 Max= 4.06D-07 Root I= 9 Norm= 8.24D-05 Max= 1.45D-05 Root I= 10 Norm= 1.92D-04 Max= 2.94D-05 New vectors created: 7 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 108, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 7.950510643363 Root 2 = 9.261923489576 Root 3 = 13.317239886369 Root 4 = 13.502767282908 Root 5 = 16.397316718429 Root 6 = 16.397316718661 Root 7 = 17.222688632032 Root 8 = 17.222688633663 Root 9 = 18.818366330852 Root 10 = 19.024998123985 Norms of the Right Residuals Root I= 1 Norm= 8.11D-07 Max= 1.50D-07 Root I= 2 Norm= 3.03D-06 Max= 4.52D-07 Root I= 3 Norm= 1.73D-06 Max= 3.11D-07 Root I= 4 Norm= 4.38D-06 Max= 8.33D-07 Root I= 5 Norm= 6.25D-07 Max= 1.07D-07 Root I= 6 Norm= 6.52D-07 Max= 1.44D-07 Root I= 7 Norm= 3.00D-07 Max= 4.13D-08 Root I= 8 Norm= 3.30D-07 Max= 4.12D-08 Root I= 9 Norm= 1.27D-05 Max= 1.93D-06 Root I= 10 Norm= 4.31D-05 Max= 6.33D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 115, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 7.950510645354 Root 2 = 9.261923133412 Root 3 = 13.317239515585 Root 4 = 13.502767302741 Root 5 = 16.397316679825 Root 6 = 16.397316680628 Root 7 = 17.222688609149 Root 8 = 17.222688609149 Root 9 = 18.818365180596 Root 10 = 19.024996861855 Norms of the Right Residuals Root I= 1 Norm= 8.18D-07 Max= 1.50D-07 Root I= 2 Norm= 2.77D-06 Max= 4.60D-07 Root I= 3 Norm= 8.05D-07 Max= 1.15D-07 Root I= 4 Norm= 4.38D-06 Max= 8.40D-07 Root I= 5 Norm= 1.61D-07 Max= 2.64D-08 Root I= 6 Norm= 2.41D-07 Max= 3.08D-08 Root I= 7 Norm= 2.00D-07 Max= 3.35D-08 Root I= 8 Norm= 1.94D-07 Max= 3.02D-08 Root I= 9 Norm= 1.59D-06 Max= 3.12D-07 Root I= 10 Norm= 8.64D-06 Max= 1.19D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 126, NOld= 121, NNew= 5 Right eigenvalues (eV) at iteration 11 Root 1 = 7.950510645354 Root 2 = 9.261923165590 Root 3 = 13.317239485327 Root 4 = 13.502767302741 Root 5 = 16.397316678083 Root 6 = 16.397316678461 Root 7 = 17.222688607856 Root 8 = 17.222688608045 Root 9 = 18.818365180596 Root 10 = 19.024996318642 Norms of the Right Residuals Root I= 1 Norm= 8.18D-07 Max= 1.50D-07 Root I= 2 Norm= 2.77D-06 Max= 4.59D-07 Root I= 3 Norm= 7.87D-07 Max= 1.18D-07 Root I= 4 Norm= 4.38D-06 Max= 8.40D-07 Root I= 5 Norm= 1.57D-07 Max= 2.99D-08 Root I= 6 Norm= 1.80D-07 Max= 3.26D-08 Root I= 7 Norm= 2.78D-07 Max= 4.64D-08 Root I= 8 Norm= 2.83D-07 Max= 4.97D-08 Root I= 9 Norm= 1.59D-06 Max= 3.12D-07 Root I= 10 Norm= 1.64D-06 Max= 3.51D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 130, NOld= 126, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 7.950510645354 Root 2 = 9.261923165590 Root 3 = 13.317239485327 Root 4 = 13.502767302741 Root 5 = 16.397316677570 Root 6 = 16.397316678081 Root 7 = 17.222688607078 Root 8 = 17.222688607451 Root 9 = 18.818365180596 Root 10 = 19.024996318642 Norms of the Right Residuals Root I= 1 Norm= 8.18D-07 Max= 1.50D-07 Root I= 2 Norm= 2.77D-06 Max= 4.59D-07 Root I= 3 Norm= 7.87D-07 Max= 1.18D-07 Root I= 4 Norm= 4.38D-06 Max= 8.40D-07 Root I= 5 Norm= 1.62D-07 Max= 3.00D-08 Root I= 6 Norm= 1.55D-07 Max= 2.28D-08 Root I= 7 Norm= 1.24D-07 Max= 2.47D-08 Root I= 8 Norm= 1.76D-07 Max= 3.47D-08 Root I= 9 Norm= 1.59D-06 Max= 3.12D-07 Root I= 10 Norm= 1.64D-06 Max= 3.51D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 131 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 132 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 133 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 133, NOld= 130, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 7.950510645354 Root 2 = 9.261923165590 Root 3 = 13.317239485327 Root 4 = 13.502767302741 Root 5 = 16.397316677478 Root 6 = 16.397316678084 Root 7 = 17.222688606786 Root 8 = 17.222688607468 Root 9 = 18.818365180596 Root 10 = 19.024996318642 Norms of the Right Residuals Root I= 1 Norm= 8.18D-07 Max= 1.50D-07 Root I= 2 Norm= 2.77D-06 Max= 4.59D-07 Root I= 3 Norm= 7.87D-07 Max= 1.18D-07 Root I= 4 Norm= 4.38D-06 Max= 8.40D-07 Root I= 5 Norm= 1.56D-07 Max= 2.90D-08 Root I= 6 Norm= 1.52D-07 Max= 2.24D-08 Root I= 7 Norm= 7.04D-08 Max= 1.07D-08 Root I= 8 Norm= 1.43D-07 Max= 2.21D-08 Root I= 9 Norm= 1.59D-06 Max= 3.12D-07 Root I= 10 Norm= 1.64D-06 Max= 3.51D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.292175902781 7.950510645354 155.944936209159 2 0.340369428217 9.261923165590 133.864409502589 3 0.489399567240 13.317239485327 93.100516573726 4 0.496217589373 13.502767302741 91.821316891712 5 0.602590326223 16.397316677478 75.612485860139 6 0.602590326246 16.397316678084 75.612485857342 7 0.632922187827 17.222688606786 71.988869085834 8 0.632922187852 17.222688607468 71.988869082981 9 0.691562225467 18.818365180596 65.884675077855 10 0.699155780396 19.024996318642 65.169099360357 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 7.9505 eV 155.94 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.682254 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.682254 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 0.146809 1 1 1 1 7 1 2 1 0.146809 ---------------------------------------------- Excited State 2: Singlet-A 9.2619 eV 133.86 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.177901 1 1 7 1 0.156529 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.177901 1 1 7 1 0.156529 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.902495 1 1 1 1 2 1 4 1 -0.163516 1 1 1 1 4 1 2 1 -0.163516 ---------------------------------------------- Excited State 3: Singlet-A 13.3172 eV 93.10 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.614153 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.614153 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.317081 1 1 1 1 2 1 4 1 0.215929 1 1 1 1 4 1 2 1 0.215929 1 1 1 1 4 1 4 1 0.166101 ---------------------------------------------- Excited State 4: Singlet-A 13.5028 eV 91.82 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.566119 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.566119 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.400929 1 1 1 1 3 1 2 1 -0.400929 ---------------------------------------------- Excited State 5: Singlet-A 16.3973 eV 75.61 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.612451 1 1 6 1 0.247513 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.612451 1 1 6 1 0.247513 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.232679 1 1 1 1 8 1 2 1 -0.232679 ---------------------------------------------- Excited State 6: Singlet-A 16.3973 eV 75.61 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.660550 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.660550 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 -0.212736 1 1 1 1 9 1 2 1 -0.212736 ---------------------------------------------- Excited State 7: Singlet-A 17.2227 eV 71.99 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.451425 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.451425 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.458291 1 1 1 1 2 1 6 1 0.253469 1 1 1 1 4 1 5 1 0.113103 1 1 1 1 5 1 2 1 0.458291 1 1 1 1 5 1 4 1 0.113103 1 1 1 1 6 1 2 1 0.253469 ---------------------------------------------- Excited State 8: Singlet-A 17.2227 eV 71.99 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.327254 1 1 9 1 -0.312915 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.327254 1 1 9 1 -0.312915 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.494567 1 1 1 1 2 1 6 1 -0.172281 1 1 1 1 4 1 5 1 0.122055 1 1 1 1 5 1 2 1 0.494567 1 1 1 1 5 1 4 1 0.122055 1 1 1 1 6 1 2 1 -0.172281 ---------------------------------------------- Excited State 9: Singlet-A 18.8184 eV 65.88 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.391919 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.391919 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.516370 1 1 1 1 2 1 7 1 -0.161841 1 1 1 1 3 1 2 1 0.516370 1 1 1 1 3 1 4 1 0.157086 1 1 1 1 4 1 3 1 0.157086 1 1 1 1 4 1 7 1 -0.116363 1 1 1 1 7 1 2 1 -0.161841 1 1 1 1 7 1 4 1 -0.116363 ---------------------------------------------- Excited State 10: Singlet-A 19.0250 eV 65.17 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.131368 1 1 7 1 -0.581323 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.131368 1 1 7 1 -0.581323 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.243510 1 1 1 1 2 1 4 1 0.269141 1 1 1 1 2 1 10 1 0.120944 1 1 1 1 4 1 2 1 0.269141 1 1 1 1 4 1 4 1 0.187788 1 1 1 1 10 1 2 1 0.120944 Total Energy, E(EOM-CCSD) = -0.328556603517 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 8.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 29 3.684966 Leave Link 108 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.950000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.950000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 263.7502171 263.7502171 Leave Link 202 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2713729275 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.46D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.01678624457755 Leave Link 401 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071877. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.932699024672394 DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.932699024672394 IErMin= 1 ErrMin= 1.56D-03 ErrMax= 1.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 1.42D-05 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.813 Goal= None Shift= 0.000 GapD= 1.813 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.66D-05 MaxDP=1.53D-03 OVMax= 3.51D-03 Cycle 2 Pass 1 IDiag 1: E=-0.932724705829661 Delta-E= -0.000025681157 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.932724705829661 IErMin= 2 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-07 BMatP= 1.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: -0.153D+00 0.115D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.153D+00 0.115D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=5.08D-04 DE=-2.57D-05 OVMax= 9.28D-04 Cycle 3 Pass 1 IDiag 1: E=-0.932725918966517 Delta-E= -0.000001213137 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.932725918966517 IErMin= 3 ErrMin= 2.35D-05 ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 3.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-01-0.250D+00 0.122D+01 Coeff: 0.263D-01-0.250D+00 0.122D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=1.23D-04 DE=-1.21D-06 OVMax= 1.40D-04 Cycle 4 Pass 1 IDiag 1: E=-0.932725941290722 Delta-E= -0.000000022324 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.932725941290722 IErMin= 4 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 6.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.326D-01-0.207D+00 0.118D+01 Coeff: -0.307D-02 0.326D-01-0.207D+00 0.118D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=1.22D-05 DE=-2.23D-08 OVMax= 9.15D-06 Cycle 5 Pass 1 IDiag 1: E=-0.932725941395619 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 6.86D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.932725941395619 IErMin= 5 ErrMin= 6.86D-08 ErrMax= 6.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-14 BMatP= 3.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-03-0.307D-02 0.204D-01-0.137D+00 0.112D+01 Coeff: 0.277D-03-0.307D-02 0.204D-01-0.137D+00 0.112D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=3.61D-07 DE=-1.05D-10 OVMax= 2.70D-07 Cycle 6 Pass 1 IDiag 1: E=-0.932725941395740 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.12D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.932725941395740 IErMin= 6 ErrMin= 6.12D-09 ErrMax= 6.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-16 BMatP= 5.34D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-04 0.379D-03-0.255D-02 0.183D-01-0.184D+00 0.117D+01 Coeff: -0.339D-04 0.379D-03-0.255D-02 0.183D-01-0.184D+00 0.117D+01 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=1.08D-09 MaxDP=1.34D-08 DE=-1.20D-13 OVMax= 2.49D-08 SCF Done: E(RHF) = -0.932725941396 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.3936 KE= 6.692903622127D-01 PE=-2.291869125572D+00 EE= 4.184798944820D-01 Leave Link 502 at Fri Dec 4 12:44:24 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12494493D+02 Leave Link 801 at Fri Dec 4 12:44:24 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 6.695313299979542 Root 2 : 12.351941939534760 Root 3 : 13.575686143870130 Root 4 : 15.710731344335010 Root 5 : 15.710731344335020 Root 6 : 17.248029803482530 Root 7 : 19.372422686245630 Root 8 : 19.372422686245670 Root 9 : 26.038961851800600 Root 10 : 34.263699120010730 Root 11 : 35.589362533288320 Root 12 : 45.783453280747190 Root 13 : 51.314542569878210 Root 14 : 51.314542569878580 Root 15 : 52.694590572287840 Root 16 : 52.694590572288150 Root 17 : 52.933561092338930 Root 18 : 52.933561092339020 Root 19 : 56.502866909294300 Root 20 : 56.502866909294420 Root 21 : 56.735034689828890 Root 22 : 58.358056009419190 Root 23 : 58.358056009419530 Root 24 : 60.491007970394480 Root 25 : 65.009772160055310 Root 26 : 65.009772160055430 Root 27 : 81.248207589403360 Root 28 : 83.411418910711930 Root 29 : 85.481150101395220 Root 30 : 118.676668657585000 Root 31 : 119.576914801815000 Root 32 : 119.576914801816500 Root 33 : 122.632715947526400 Root 34 : 122.632715947528100 Root 35 : 129.193733890647300 Root 36 : 161.450624895889900 Root 37 : 161.450624895889900 Root 38 : 162.598331209608300 Root 39 : 163.099138882864700 Root 40 : 163.099138882866200 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.216169729257039 Root 5 not converged, maximum delta is 0.216169729257039 Root 6 has converged. Root 7 not converged, maximum delta is 0.151747834277772 Root 8 not converged, maximum delta is 0.151747834277773 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.695271693690410 Change is -0.000041606289132 Root 2 : 12.351905032841750 Change is -0.000036906693011 Root 3 : 13.575620941224780 Change is -0.000065202645345 Root 4 : 15.710720213647550 Change is -0.000011130687459 Root 5 : 15.710720213647570 Change is -0.000011130687456 Root 6 : 17.248011852116920 Change is -0.000017951365611 Root 7 : 19.372411799385910 Change is -0.000010886859721 Root 8 : 19.372411799386010 Change is -0.000010886859661 Root 9 : 26.038929919624540 Change is -0.000031932176062 Root 10 : 34.263567037332510 Change is -0.000132082678223 Root 11 : 35.589256761862220 Change is -0.000105771426100 Root 12 : 45.783361921992400 Change is -0.000091358754785 Root 13 : 51.314479060166360 Change is -0.000063509711850 Root 14 : 51.314479060166650 Change is -0.000063509711929 Root 15 : 52.694493581411730 Change is -0.000096990876113 Root 16 : 52.694493581412020 Change is -0.000096990876131 Root 17 : 52.933437110456160 Change is -0.000123981882770 Root 18 : 52.933437110456230 Change is -0.000123981882788 Root 19 : 56.502738344912090 Change is -0.000128564382328 Root 20 : 56.502738344912110 Change is -0.000128564382195 Root 21 : 56.734946785976770 Change is -0.000087903852120 Root 22 : 58.357869291811080 Change is -0.000186717608101 Root 23 : 58.357869291811230 Change is -0.000186717608306 Root 24 : 60.490900519486830 Change is -0.000107450907654 Root 25 : 65.009569839234440 Change is -0.000202320820856 Root 26 : 65.009569839234460 Change is -0.000202320820977 Root 27 : 81.247950084304820 Change is -0.000257505098548 Root 28 : 83.410747705369520 Change is -0.000671205342409 Root 29 : 85.480448297248800 Change is -0.000701804146416 Root 30 : 118.676187722819300 Change is -0.000480934765713 Root 31 : 119.576430761033800 Change is -0.000484040781116 Root 32 : 119.576430761035300 Change is -0.000484040781164 Root 33 : 122.632223378339100 Change is -0.000492569187315 Root 34 : 122.632223378340800 Change is -0.000492569187267 Root 35 : 129.193285181255100 Change is -0.000448709392147 Root 36 : 161.450621668961200 Change is -0.000003226928649 Root 37 : 161.450621668961500 Change is -0.000003226928432 Root 38 : 162.598280455384700 Change is -0.000050754223539 Root 39 : 163.099136254400100 Change is -0.000002628464640 Root 40 : 163.099136254401300 Change is -0.000002628464809 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.7089 7.3382 1.2037 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2316 0.0536 0.0178 4 1.1061 0.9973 0.0000 2.2180 0.8537 5 0.9973 -1.1061 0.0000 2.2180 0.8537 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.3249 0.1055 0.0673 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.3201 0.1024 0.2776 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0616 0.0038 0.0051 4 -0.4529 -0.4084 0.0000 0.3719 0.4294 5 -0.4084 0.4529 0.0000 0.3719 0.4294 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3124 0.0976 0.0680 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.7524 -0.8345 0.0000 5 -0.8345 -0.7524 0.0000 6 0.0000 0.0000 0.0000 7 -0.8314 -0.0427 0.0000 8 -0.0427 0.8314 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1795 0.0000 0.0000 0.0000 2 -0.8999 -0.8999 -0.7427 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2270 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 -0.8345 -0.7524 5 0.0000 0.0000 0.0000 0.0000 -0.7524 0.8345 6 -0.2152 -0.2152 2.1954 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.0735 1.4319 8 0.0000 0.0000 0.0000 0.0000 1.4319 0.0735 9 0.0000 0.0000 -1.1512 0.0000 0.0000 0.0000 10 0.1324 0.1324 0.2978 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 -588.5460 588.5452 0.0000 -0.0003 5 588.5452 -588.5460 0.0000 -0.0003 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8671 0.8671 0.5780 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0143 -0.0143 -0.0095 4 -0.5010 -0.4073 0.0000 0.9083 0.6055 5 -0.4073 -0.5010 0.0000 0.9083 0.6055 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.1015 0.1015 0.0677 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 6.6953 eV 185.18 nm f=1.2037 =0.000 1 -> 2 0.70196 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.3519 eV 100.38 nm f=0.0000 =0.000 1 -> 3 0.70676 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 13.5756 eV 91.33 nm f=0.0178 =0.000 1 -> 4 0.70183 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.7107 eV 78.92 nm f=0.8537 =0.000 1 -> 5 0.17202 1 -> 6 0.68581 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.7107 eV 78.92 nm f=0.8537 =0.000 1 -> 5 0.68581 1 -> 6 -0.17202 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 17.2480 eV 71.88 nm f=0.0000 =0.000 1 -> 7 0.70632 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 19.3724 eV 64.00 nm f=0.0000 =0.000 1 -> 8 0.70533 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 19.3724 eV 64.00 nm f=0.0000 =0.000 1 -> 9 0.70533 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 26.0389 eV 47.61 nm f=0.0673 =0.000 1 -> 10 0.70546 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 34.2636 eV 36.19 nm f=0.0000 =0.000 1 -> 11 0.70632 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.326437032932 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:44:25 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12494493D+02 Leave Link 801 at Fri Dec 4 12:44:25 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275837 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.5155360792D-01 E2= -0.5173744500D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1025452879D+01 E2 = -0.5173744500D-01 EUMP2 = -0.98446338639398D+00 Leave Link 804 at Fri Dec 4 12:44:25 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.26672520D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1449466D-01 conv= 1.00D-06. RLE energy= -0.0728341696 E3= -0.17714967D-01 EUMP3= -0.10021783538D+01 E4(DQ)= -0.95534051D-02 UMP4(DQ)= -0.10117317588D+01 E4(SDQ)= -0.11481502D-01 UMP4(SDQ)= -0.10136598558D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.66723518E-01 E(Corr)= -0.99944945944 NORM(A)= 0.10676970D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.8722638D-02 conv= 1.00D-06. RLE energy= -0.0932299704 DE(Corr)= -0.81577378E-01 E(CORR)= -1.0143033199 Delta=-1.49D-02 NORM(A)= 0.11227214D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.9431852D-03 conv= 1.00D-06. RLE energy= -0.0906889289 DE(Corr)= -0.91668909E-01 E(CORR)= -1.0243948503 Delta=-1.01D-02 NORM(A)= 0.11178784D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.4759875D-03 conv= 1.00D-06. RLE energy= -0.0919143788 DE(Corr)= -0.91209337E-01 E(CORR)= -1.0239352783 Delta= 4.60D-04 NORM(A)= 0.11217651D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.6240175D-04 conv= 1.00D-06. RLE energy= -0.0916862180 DE(Corr)= -0.91814387E-01 E(CORR)= -1.0245403283 Delta=-6.05D-04 NORM(A)= 0.11210530D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0119800D-04 conv= 1.00D-06. RLE energy= -0.0917111499 DE(Corr)= -0.91699588E-01 E(CORR)= -1.0244255296 Delta= 1.15D-04 NORM(A)= 0.11211382D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4088482D-05 conv= 1.00D-06. RLE energy= -0.0917152296 DE(Corr)= -0.91713630E-01 E(CORR)= -1.0244395717 Delta=-1.40D-05 NORM(A)= 0.11211494D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1470120D-06 conv= 1.00D-06. RLE energy= -0.0917150611 DE(Corr)= -0.91715142E-01 E(CORR)= -1.0244410834 Delta=-1.51D-06 NORM(A)= 0.11211491D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.7291358D-07 conv= 1.00D-06. RLE energy= -0.0917151518 DE(Corr)= -0.91715107E-01 E(CORR)= -1.0244410482 Delta= 3.52D-08 NORM(A)= 0.11211494D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.0313761D-08 conv= 1.00D-06. RLE energy= -0.0917151541 DE(Corr)= -0.91715151E-01 E(CORR)= -1.0244410920 Delta=-4.38D-08 NORM(A)= 0.11211494D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8577229D-08 conv= 1.00D-06. RLE energy= -0.0917151539 DE(Corr)= -0.91715154E-01 E(CORR)= -1.0244410954 Delta=-3.42D-09 NORM(A)= 0.11211494D+01 CI/CC converged in 11 iterations to DelEn=-3.42D-09 Conv= 1.00D-08 ErrA1= 1.86D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.445465D+00 ABAB 1 1 2 4 -0.135138D+00 ABAB 1 1 4 2 -0.135138D+00 Largest amplitude= 4.45D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.305961048345 Root 2 = 14.666768236248 Root 3 = 16.158123009828 Root 4 = 18.067135717259 Root 5 = 18.067135717259 Root 6 = 19.690316424650 Root 7 = 21.796181913836 Root 8 = 21.796181913836 Root 9 = 28.499523389513 Root 10 = 36.789958804392 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.46D-01 Max= 1.22D-01 Root I= 2 Norm= 3.44D-01 Max= 1.04D-01 Root I= 3 Norm= 4.59D-01 Max= 1.11D-01 Root I= 4 Norm= 3.45D-01 Max= 1.09D-01 Root I= 5 Norm= 3.45D-01 Max= 1.33D-01 Root I= 6 Norm= 3.94D-01 Max= 1.49D-01 Root I= 7 Norm= 3.58D-01 Max= 1.34D-01 Root I= 8 Norm= 3.58D-01 Max= 1.21D-01 Root I= 9 Norm= 3.73D-01 Max= 1.27D-01 Root I= 10 Norm= 5.34D-01 Max= 1.44D-01 Root I= 11 Norm= 7.94D-01 Max= 6.93D-01 Root I= 12 Norm= 7.94D-01 Max= 5.09D-01 Root I= 13 Norm= 8.88D-01 Max= 7.43D-01 Root I= 14 Norm= 8.88D-01 Max= 7.99D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 7.994410192119 Root 2 = 9.934702537968 Root 3 = 13.498668566622 Root 4 = 13.900324090224 Root 5 = 16.532961298244 Root 6 = 16.532961298244 Root 7 = 17.504313180986 Root 8 = 17.504313180986 Root 9 = 20.275851801845 Root 10 = 21.995098571585 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.59D-01 Max= 2.33D-02 Root I= 2 Norm= 2.66D-01 Max= 4.21D-02 Root I= 3 Norm= 1.78D-01 Max= 2.86D-02 Root I= 4 Norm= 2.09D-01 Max= 5.19D-02 Root I= 5 Norm= 9.93D-02 Max= 4.10D-02 Root I= 6 Norm= 9.93D-02 Max= 3.80D-02 Root I= 7 Norm= 1.45D-01 Max= 7.46D-02 Root I= 8 Norm= 1.45D-01 Max= 7.96D-02 Root I= 9 Norm= 3.58D-01 Max= 1.14D-01 Root I= 10 Norm= 2.87D-01 Max= 8.47D-02 Root I= 11 Norm= 6.26D-01 Max= 5.18D-01 Root I= 12 Norm= 6.26D-01 Max= 4.88D-01 Root I= 13 Norm= 6.89D-01 Max= 3.72D-01 Root I= 14 Norm= 6.89D-01 Max= 3.61D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 7.911728819153 Root 2 = 9.099899452475 Root 3 = 13.303786830305 Root 4 = 13.425407980226 Root 5 = 16.390559194447 Root 6 = 16.390559194447 Root 7 = 17.093690322922 Root 8 = 17.093690322922 Root 9 = 19.033417286100 Root 10 = 19.144650422575 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.22D-02 Max= 4.98D-03 Root I= 2 Norm= 6.13D-02 Max= 1.09D-02 Root I= 3 Norm= 5.90D-02 Max= 1.36D-02 Root I= 4 Norm= 7.21D-02 Max= 1.44D-02 Root I= 5 Norm= 2.84D-02 Max= 7.88D-03 Root I= 6 Norm= 2.84D-02 Max= 6.49D-03 Root I= 7 Norm= 3.77D-02 Max= 9.31D-03 Root I= 8 Norm= 3.77D-02 Max= 8.49D-03 Root I= 9 Norm= 1.47D-01 Max= 3.46D-02 Root I= 10 Norm= 1.96D-01 Max= 4.25D-02 Root I= 11 Norm= 6.40D-01 Max= 4.47D-01 Root I= 12 Norm= 6.40D-01 Max= 5.43D-01 Root I= 13 Norm= 6.50D-01 Max= 3.20D-01 Root I= 14 Norm= 6.50D-01 Max= 3.38D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 7.910606752234 Root 2 = 9.070250511133 Root 3 = 13.293771132459 Root 4 = 13.399883219661 Root 5 = 16.385379498824 Root 6 = 16.385379498824 Root 7 = 17.076107104681 Root 8 = 17.076107104681 Root 9 = 18.744945403939 Root 10 = 18.867391939427 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.25D-03 Max= 7.67D-04 Root I= 2 Norm= 1.05D-02 Max= 2.62D-03 Root I= 3 Norm= 1.20D-02 Max= 3.39D-03 Root I= 4 Norm= 1.50D-02 Max= 2.73D-03 Root I= 5 Norm= 5.37D-03 Max= 9.70D-04 Root I= 6 Norm= 5.37D-03 Max= 1.05D-03 Root I= 7 Norm= 8.58D-03 Max= 2.64D-03 Root I= 8 Norm= 8.58D-03 Max= 2.07D-03 Root I= 9 Norm= 5.29D-02 Max= 7.92D-03 Root I= 10 Norm= 5.87D-02 Max= 1.16D-02 Root I= 11 Norm= 6.38D-01 Max= 3.99D-01 Root I= 12 Norm= 6.38D-01 Max= 5.13D-01 Root I= 13 Norm= 7.33D-01 Max= 3.69D-01 Root I= 14 Norm= 7.33D-01 Max= 4.07D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 7.910343675326 Root 2 = 9.068494116791 Root 3 = 13.292371992854 Root 4 = 13.395069291231 Root 5 = 16.383324986143 Root 6 = 16.383324986143 Root 7 = 17.072762009392 Root 8 = 17.072762009392 Root 9 = 18.732987430089 Root 10 = 18.838506240971 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.50D-04 Max= 9.77D-05 Root I= 2 Norm= 1.73D-03 Max= 4.62D-04 Root I= 3 Norm= 2.19D-03 Max= 5.73D-04 Root I= 4 Norm= 2.83D-03 Max= 4.25D-04 Root I= 5 Norm= 9.61D-04 Max= 2.22D-04 Root I= 6 Norm= 9.61D-04 Max= 2.18D-04 Root I= 7 Norm= 1.79D-03 Max= 2.85D-04 Root I= 8 Norm= 1.79D-03 Max= 3.20D-04 Root I= 9 Norm= 1.21D-02 Max= 2.46D-03 Root I= 10 Norm= 1.58D-02 Max= 3.92D-03 Root I= 11 Norm= 6.12D-01 Max= 5.12D-01 Root I= 12 Norm= 6.12D-01 Max= 5.22D-01 Root I= 13 Norm= 7.38D-01 Max= 3.74D-01 Root I= 14 Norm= 7.38D-01 Max= 4.34D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 7.910279166465 Root 2 = 9.068318681786 Root 3 = 13.292430279577 Root 4 = 13.394522784372 Root 5 = 16.382933729850 Root 6 = 16.382933729850 Root 7 = 17.072215531587 Root 8 = 17.072215531587 Root 9 = 18.733446209065 Root 10 = 18.833530491544 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 7.91D-05 Max= 1.24D-05 Root I= 2 Norm= 2.01D-04 Max= 5.61D-05 Root I= 3 Norm= 3.50D-04 Max= 5.81D-05 Root I= 4 Norm= 3.75D-04 Max= 5.92D-05 Root I= 5 Norm= 1.45D-04 Max= 2.16D-05 Root I= 6 Norm= 1.45D-04 Max= 2.54D-05 Root I= 7 Norm= 2.72D-04 Max= 4.50D-05 Root I= 8 Norm= 2.72D-04 Max= 3.89D-05 Root I= 9 Norm= 2.63D-03 Max= 5.47D-04 Root I= 10 Norm= 3.33D-03 Max= 4.64D-04 Root I= 11 Norm= 6.56D-01 Max= 5.69D-01 Root I= 12 Norm= 6.56D-01 Max= 5.15D-01 Root I= 13 Norm= 6.91D-01 Max= 3.48D-01 Root I= 14 Norm= 6.91D-01 Max= 3.59D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 7.910273692684 Root 2 = 9.068335006342 Root 3 = 13.292440032235 Root 4 = 13.394470658051 Root 5 = 16.382933991186 Root 6 = 16.382933991186 Root 7 = 17.072240175525 Root 8 = 17.072240175525 Root 9 = 18.733304678471 Root 10 = 18.833001631367 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 9.37D-06 Max= 1.39D-06 Root I= 2 Norm= 4.17D-05 Max= 9.19D-06 Root I= 3 Norm= 6.20D-05 Max= 1.06D-05 Root I= 4 Norm= 6.44D-05 Max= 8.24D-06 Root I= 5 Norm= 1.62D-05 Max= 2.64D-06 Root I= 6 Norm= 1.62D-05 Max= 2.73D-06 Root I= 7 Norm= 2.16D-05 Max= 3.46D-06 Root I= 8 Norm= 2.16D-05 Max= 3.62D-06 Root I= 9 Norm= 5.86D-04 Max= 9.73D-05 Root I= 10 Norm= 7.67D-04 Max= 1.16D-04 Root I= 11 Norm= 6.18D-01 Max= 4.46D-01 Root I= 12 Norm= 6.18D-01 Max= 3.91D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 94, NNew= 12 Right eigenvalues (eV) at iteration 8 Root 1 = 7.910273596573 Root 2 = 9.068338164567 Root 3 = 13.292441450712 Root 4 = 13.394468433464 Root 5 = 16.382933096116 Root 6 = 16.382933096116 Root 7 = 17.072237837135 Root 8 = 17.072237837410 Root 9 = 18.733322307666 Root 10 = 18.832956040681 Norms of the Right Residuals Root I= 1 Norm= 1.16D-06 Max= 1.65D-07 Root I= 2 Norm= 5.97D-06 Max= 1.07D-06 Root I= 3 Norm= 9.83D-06 Max= 1.65D-06 Root I= 4 Norm= 8.57D-06 Max= 1.42D-06 Root I= 5 Norm= 2.70D-06 Max= 5.09D-07 Root I= 6 Norm= 2.68D-06 Max= 4.84D-07 Root I= 7 Norm= 1.99D-06 Max= 3.30D-07 Root I= 8 Norm= 2.00D-06 Max= 2.87D-07 Root I= 9 Norm= 8.77D-05 Max= 1.48D-05 Root I= 10 Norm= 1.72D-04 Max= 2.34D-05 New vectors created: 7 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 113, NOld= 106, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 7.910273598942 Root 2 = 9.068337427481 Root 3 = 13.292440540847 Root 4 = 13.394468843938 Root 5 = 16.382933083774 Root 6 = 16.382933084587 Root 7 = 17.072237750398 Root 8 = 17.072237750639 Root 9 = 18.733310475991 Root 10 = 18.832956544912 Norms of the Right Residuals Root I= 1 Norm= 7.35D-07 Max= 1.44D-07 Root I= 2 Norm= 1.01D-06 Max= 1.71D-07 Root I= 3 Norm= 6.21D-06 Max= 8.42D-07 Root I= 4 Norm= 4.54D-06 Max= 8.93D-07 Root I= 5 Norm= 5.89D-07 Max= 1.36D-07 Root I= 6 Norm= 6.37D-07 Max= 1.11D-07 Root I= 7 Norm= 3.89D-07 Max= 4.70D-08 Root I= 8 Norm= 3.93D-07 Max= 5.02D-08 Root I= 9 Norm= 1.37D-05 Max= 2.16D-06 Root I= 10 Norm= 3.78D-05 Max= 5.61D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 113, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 7.910273600392 Root 2 = 9.068337269593 Root 3 = 13.292440453034 Root 4 = 13.394468850732 Root 5 = 16.382933032965 Root 6 = 16.382933035468 Root 7 = 17.072237722636 Root 8 = 17.072237728437 Root 9 = 18.733309143681 Root 10 = 18.832956500749 Norms of the Right Residuals Root I= 1 Norm= 7.40D-07 Max= 1.44D-07 Root I= 2 Norm= 4.74D-07 Max= 1.01D-07 Root I= 3 Norm= 6.14D-06 Max= 8.45D-07 Root I= 4 Norm= 4.53D-06 Max= 8.97D-07 Root I= 5 Norm= 1.61D-07 Max= 2.72D-08 Root I= 6 Norm= 2.14D-07 Max= 3.47D-08 Root I= 7 Norm= 1.37D-07 Max= 1.89D-08 Root I= 8 Norm= 2.20D-07 Max= 2.81D-08 Root I= 9 Norm= 1.51D-06 Max= 3.02D-07 Root I= 10 Norm= 6.86D-06 Max= 1.03D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 124, NOld= 119, NNew= 5 Right eigenvalues (eV) at iteration 11 Root 1 = 7.910273600392 Root 2 = 9.068337235818 Root 3 = 13.292440461462 Root 4 = 13.394468850732 Root 5 = 16.382933030059 Root 6 = 16.382933031332 Root 7 = 17.072237719477 Root 8 = 17.072237722319 Root 9 = 18.733309143681 Root 10 = 18.832956085595 Norms of the Right Residuals Root I= 1 Norm= 7.40D-07 Max= 1.44D-07 Root I= 2 Norm= 4.48D-07 Max= 7.89D-08 Root I= 3 Norm= 6.14D-06 Max= 8.44D-07 Root I= 4 Norm= 4.53D-06 Max= 8.97D-07 Root I= 5 Norm= 1.41D-07 Max= 2.79D-08 Root I= 6 Norm= 1.57D-07 Max= 1.90D-08 Root I= 7 Norm= 1.37D-07 Max= 1.86D-08 Root I= 8 Norm= 1.63D-07 Max= 2.30D-08 Root I= 9 Norm= 1.51D-06 Max= 3.02D-07 Root I= 10 Norm= 1.24D-06 Max= 2.90D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 125, NOld= 124, NNew= 1 Right eigenvalues (eV) at iteration 12 Root 1 = 7.910273600392 Root 2 = 9.068337235818 Root 3 = 13.292440461462 Root 4 = 13.394468850732 Root 5 = 16.382933029363 Root 6 = 16.382933031321 Root 7 = 17.072237719477 Root 8 = 17.072237722320 Root 9 = 18.733309143681 Root 10 = 18.832956085595 Norms of the Right Residuals Root I= 1 Norm= 7.40D-07 Max= 1.44D-07 Root I= 2 Norm= 4.48D-07 Max= 7.89D-08 Root I= 3 Norm= 6.14D-06 Max= 8.44D-07 Root I= 4 Norm= 4.53D-06 Max= 8.97D-07 Root I= 5 Norm= 1.45D-07 Max= 2.57D-08 Root I= 6 Norm= 1.59D-07 Max= 1.93D-08 Root I= 7 Norm= 1.37D-07 Max= 1.86D-08 Root I= 8 Norm= 1.63D-07 Max= 2.30D-08 Root I= 9 Norm= 1.51D-06 Max= 3.02D-07 Root I= 10 Norm= 1.24D-06 Max= 2.90D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 127, NOld= 125, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 7.910273600392 Root 2 = 9.068337235818 Root 3 = 13.292440461462 Root 4 = 13.394468850732 Root 5 = 16.382933029561 Root 6 = 16.382933029951 Root 7 = 17.072237719478 Root 8 = 17.072237722320 Root 9 = 18.733309143681 Root 10 = 18.832956085595 Norms of the Right Residuals Root I= 1 Norm= 7.40D-07 Max= 1.44D-07 Root I= 2 Norm= 4.48D-07 Max= 7.89D-08 Root I= 3 Norm= 6.14D-06 Max= 8.44D-07 Root I= 4 Norm= 4.53D-06 Max= 8.97D-07 Root I= 5 Norm= 1.41D-07 Max= 2.74D-08 Root I= 6 Norm= 1.54D-07 Max= 1.80D-08 Root I= 7 Norm= 1.37D-07 Max= 1.86D-08 Root I= 8 Norm= 1.63D-07 Max= 2.30D-08 Root I= 9 Norm= 1.51D-06 Max= 3.02D-07 Root I= 10 Norm= 1.24D-06 Max= 2.90D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 128, NOld= 127, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 7.910273600392 Root 2 = 9.068337235818 Root 3 = 13.292440461462 Root 4 = 13.394468850732 Root 5 = 16.382933029515 Root 6 = 16.382933029515 Root 7 = 17.072237719477 Root 8 = 17.072237722320 Root 9 = 18.733309143681 Root 10 = 18.832956085595 Norms of the Right Residuals Root I= 1 Norm= 7.40D-07 Max= 1.44D-07 Root I= 2 Norm= 4.48D-07 Max= 7.89D-08 Root I= 3 Norm= 6.14D-06 Max= 8.44D-07 Root I= 4 Norm= 4.53D-06 Max= 8.97D-07 Root I= 5 Norm= 1.40D-07 Max= 2.86D-08 Root I= 6 Norm= 1.55D-07 Max= 1.83D-08 Root I= 7 Norm= 1.37D-07 Max= 1.86D-08 Root I= 8 Norm= 1.63D-07 Max= 2.30D-08 Root I= 9 Norm= 1.51D-06 Max= 3.02D-07 Root I= 10 Norm= 1.24D-06 Max= 2.90D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.290697218523 7.910273600392 156.738178482035 2 0.333255275892 9.068337235818 136.722074089053 3 0.488488219843 13.292440461462 93.274209428632 4 0.492237694320 13.394468850732 92.563720834084 5 0.602061736864 16.382933029515 75.678871004742 6 0.602061736864 16.382933029515 75.678871004742 7 0.627393219213 17.072237719477 72.623278552728 8 0.627393219318 17.072237722320 72.623278540638 9 0.688436473489 18.733309143681 66.183815465311 10 0.692098431383 18.832956085595 65.833630673007 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 7.9103 eV 156.74 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.680715 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.680715 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 0.150832 1 1 1 1 7 1 2 1 0.150832 ---------------------------------------------- Excited State 2: Singlet-A 9.0683 eV 136.72 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.174536 1 1 7 1 0.155371 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.174536 1 1 7 1 0.155371 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.907264 1 1 1 1 2 1 4 1 -0.155988 1 1 1 1 4 1 2 1 -0.155988 ---------------------------------------------- Excited State 3: Singlet-A 13.2924 eV 93.27 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.608767 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.608767 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.309419 1 1 1 1 2 1 4 1 -0.235186 1 1 1 1 4 1 2 1 -0.235186 1 1 1 1 4 1 4 1 -0.169692 ---------------------------------------------- Excited State 4: Singlet-A 13.3945 eV 92.56 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.561273 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.561273 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.408118 1 1 1 1 3 1 2 1 -0.408118 ---------------------------------------------- Excited State 5: Singlet-A 16.3829 eV 75.68 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.384326 1 1 6 1 0.531852 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.384326 1 1 6 1 0.531852 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 -0.238629 1 1 1 1 9 1 2 1 -0.238629 ---------------------------------------------- Excited State 6: Singlet-A 16.3829 eV 75.68 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.402273 1 1 6 1 0.518410 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.402273 1 1 6 1 0.518410 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.245016 1 1 1 1 8 1 2 1 -0.245016 ---------------------------------------------- Excited State 7: Singlet-A 17.0722 eV 72.62 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.104637 1 1 9 1 0.440265 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.104637 1 1 9 1 0.440265 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.466348 1 1 1 1 2 1 6 1 -0.241244 1 1 1 1 4 1 5 1 -0.111372 1 1 1 1 5 1 2 1 -0.466348 1 1 1 1 5 1 4 1 -0.111372 1 1 1 1 6 1 2 1 -0.241244 ---------------------------------------------- Excited State 8: Singlet-A 17.0722 eV 72.62 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.432095 1 1 9 1 -0.134445 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.432095 1 1 9 1 -0.134445 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.208849 1 1 1 1 2 1 6 1 0.481728 1 1 1 1 4 1 6 1 0.115045 1 1 1 1 5 1 2 1 -0.208849 1 1 1 1 6 1 2 1 0.481728 1 1 1 1 6 1 4 1 0.115045 ---------------------------------------------- Excited State 9: Singlet-A 18.7333 eV 66.18 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.396098 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.396098 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.507401 1 1 1 1 2 1 7 1 -0.181745 1 1 1 1 3 1 2 1 0.507401 1 1 1 1 3 1 4 1 0.147066 1 1 1 1 4 1 3 1 0.147066 1 1 1 1 4 1 7 1 -0.120795 1 1 1 1 7 1 2 1 -0.181745 1 1 1 1 7 1 4 1 -0.120795 ---------------------------------------------- Excited State 10: Singlet-A 18.8330 eV 65.83 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.131606 1 1 7 1 0.589176 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.131606 1 1 7 1 0.589176 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.236107 1 1 1 1 2 1 4 1 -0.257159 1 1 1 1 2 1 10 1 -0.128774 1 1 1 1 4 1 2 1 -0.257159 1 1 1 1 4 1 4 1 -0.174566 1 1 1 1 10 1 2 1 -0.128774 Total Energy, E(EOM-CCSD) = -0.332342664022 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:45:09 2020, MaxMem= 33554432 cpu: 8.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 30 3.779452 Leave Link 108 at Fri Dec 4 12:45:09 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.000000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.000000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 250.7275501 250.7275501 Leave Link 202 at Fri Dec 4 12:45:09 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2645886043 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:45:09 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.50D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:45:10 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:45:10 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:45:10 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.01181352026728 Leave Link 401 at Fri Dec 4 12:45:10 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071877. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.925976860990663 DIIS: error= 1.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.925976860990663 IErMin= 1 ErrMin= 1.47D-03 ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.25D-05 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.798 Goal= None Shift= 0.000 GapD= 1.798 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.69D-05 MaxDP=1.52D-03 OVMax= 3.36D-03 Cycle 2 Pass 1 IDiag 1: E=-0.926000054513104 Delta-E= -0.000023193522 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.926000054513104 IErMin= 2 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 1.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: -0.154D+00 0.115D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.154D+00 0.115D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=4.97D-04 DE=-2.32D-05 OVMax= 8.90D-04 Cycle 3 Pass 1 IDiag 1: E=-0.926001159346633 Delta-E= -0.000001104834 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.926001159346633 IErMin= 3 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-09 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-01-0.249D+00 0.122D+01 Coeff: 0.262D-01-0.249D+00 0.122D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=4.74D-06 MaxDP=1.18D-04 DE=-1.10D-06 OVMax= 1.34D-04 Cycle 4 Pass 1 IDiag 1: E=-0.926001179560478 Delta-E= -0.000000020214 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.926001179560478 IErMin= 4 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 5.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.320D-01-0.205D+00 0.118D+01 Coeff: -0.299D-02 0.320D-01-0.205D+00 0.118D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=1.15D-05 DE=-2.02D-08 OVMax= 8.61D-06 Cycle 5 Pass 1 IDiag 1: E=-0.926001179653193 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 6.37D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.926001179653193 IErMin= 5 ErrMin= 6.37D-08 ErrMax= 6.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-14 BMatP= 3.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03-0.299D-02 0.200D-01-0.136D+00 0.112D+01 Coeff: 0.268D-03-0.299D-02 0.200D-01-0.136D+00 0.112D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=3.34D-07 DE=-9.27D-11 OVMax= 2.57D-07 Cycle 6 Pass 1 IDiag 1: E=-0.926001179653301 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.00D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.926001179653301 IErMin= 6 ErrMin= 6.00D-09 ErrMax= 6.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-16 BMatP= 4.76D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-04 0.372D-03-0.252D-02 0.183D-01-0.187D+00 0.117D+01 Coeff: -0.329D-04 0.372D-03-0.252D-02 0.183D-01-0.187D+00 0.117D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.06D-09 MaxDP=1.32D-08 DE=-1.08D-13 OVMax= 2.44D-08 SCF Done: E(RHF) = -0.926001179653 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.3907 KE= 6.658424584765D-01 PE=-2.269851175840D+00 EE= 4.134189334150D-01 Leave Link 502 at Fri Dec 4 12:45:12 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12488660D+02 Leave Link 801 at Fri Dec 4 12:45:12 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 6.573706953373533 Root 2 : 12.304720734747090 Root 3 : 13.447145778632040 Root 4 : 15.677847878085190 Root 5 : 15.677847878085230 Root 6 : 16.971379155720600 Root 7 : 19.174717151496440 Root 8 : 19.174717151496460 Root 9 : 25.704851962957780 Root 10 : 34.090612100211350 Root 11 : 35.505473329967170 Root 12 : 46.276828565333290 Root 13 : 51.131608148045300 Root 14 : 51.131608148046850 Root 15 : 52.519862329856330 Root 16 : 52.519862329857130 Root 17 : 53.396720505542030 Root 18 : 53.396720505542180 Root 19 : 56.150516488617630 Root 20 : 56.587874302365350 Root 21 : 56.587874302365370 Root 22 : 58.136332676660490 Root 23 : 58.136332676660550 Root 24 : 59.613295568756880 Root 25 : 64.149322900023750 Root 26 : 64.149322900023880 Root 27 : 79.719677942164820 Root 28 : 83.558279683942620 Root 29 : 85.237074700404880 Root 30 : 117.711140041750300 Root 31 : 119.666711001456500 Root 32 : 119.666711001461500 Root 33 : 122.425522434935500 Root 34 : 122.425522434939900 Root 35 : 129.541913455084000 Root 36 : 161.921052686882300 Root 37 : 161.921052686883700 Root 38 : 162.645618821776100 Root 39 : 163.171586925051200 Root 40 : 163.171586925052900 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.106298203911681 Root 5 not converged, maximum delta is 0.106298203911681 Root 6 has converged. New state 7 was old state 8 Root 7 not converged, maximum delta is 0.114375668612145 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.114375668612145 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.573665755019932 Change is -0.000041198353601 Root 2 : 12.304682739303420 Change is -0.000037995443670 Root 3 : 13.447082742978750 Change is -0.000063035653292 Root 4 : 15.677836265516420 Change is -0.000011612568770 Root 5 : 15.677836265516430 Change is -0.000011612568803 Root 6 : 16.971361346723870 Change is -0.000017808996731 Root 7 : 19.174706574701360 Change is -0.000010576795097 Root 8 : 19.174706574701580 Change is -0.000010576794852 Root 9 : 25.704823083165280 Change is -0.000028879792492 Root 10 : 34.090481338131650 Change is -0.000130762079704 Root 11 : 35.505366150968830 Change is -0.000107178998344 Root 12 : 46.276740986378240 Change is -0.000087578955052 Root 13 : 51.131546610752900 Change is -0.000061537292395 Root 14 : 51.131546610754640 Change is -0.000061537292214 Root 15 : 52.519764356487740 Change is -0.000097973368592 Root 16 : 52.519764356488070 Change is -0.000097973369051 Root 17 : 53.396599958083470 Change is -0.000120547458559 Root 18 : 53.396599958083590 Change is -0.000120547458583 Root 19 : 56.150433512436710 Change is -0.000082976180915 Root 20 : 56.587746967256560 Change is -0.000127335108794 Root 21 : 56.587746967256560 Change is -0.000127335108818 Root 22 : 58.136152111232910 Change is -0.000180565427578 Root 23 : 58.136152111233000 Change is -0.000180565427554 Root 24 : 59.613189379183030 Change is -0.000106189573844 Root 25 : 64.149131160420500 Change is -0.000191739603253 Root 26 : 64.149131160420690 Change is -0.000191739603181 Root 27 : 79.719426625109900 Change is -0.000251317054922 Root 28 : 83.557614684783450 Change is -0.000664999159164 Root 29 : 85.236396843002150 Change is -0.000677857402717 Root 30 : 117.710671780158100 Change is -0.000468261592189 Root 31 : 119.666236062861500 Change is -0.000474938595059 Root 32 : 119.666236062866500 Change is -0.000474938595011 Root 33 : 122.425038764545300 Change is -0.000483670390261 Root 34 : 122.425038764549600 Change is -0.000483670390358 Root 35 : 129.541460822510200 Change is -0.000452632573740 Root 36 : 161.921050567768400 Change is -0.000002119113895 Root 37 : 161.921050567769800 Change is -0.000002119113823 Root 38 : 162.645576602248500 Change is -0.000042219527592 Root 39 : 163.171584404139700 Change is -0.000002520911533 Root 40 : 163.171584404141400 Change is -0.000002520911533 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.7688 7.6661 1.2346 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2182 0.0476 0.0157 4 0.8320 1.2399 0.0000 2.2297 0.8564 5 1.2399 -0.8320 0.0000 2.2297 0.8564 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.3442 0.1185 0.0746 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.3101 0.0961 0.2653 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0716 0.0051 0.0069 4 -0.3382 -0.5040 0.0000 0.3684 0.4263 5 -0.5040 0.3382 0.0000 0.3684 0.4263 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3223 0.1039 0.0733 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.9524 -0.6391 0.0000 5 -0.6391 -0.9524 0.0000 6 0.0000 0.0000 0.0000 7 -0.1461 0.8521 0.0000 8 -0.8521 -0.1461 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1719 0.0000 0.0000 0.0000 2 -0.9022 -0.9022 -0.7385 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2705 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 -0.6391 -0.9524 5 0.0000 0.0000 0.0000 0.0000 -0.9524 0.6391 6 -0.1980 -0.1980 2.2212 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 1.4238 0.2441 8 0.0000 0.0000 0.0000 0.0000 -0.2441 1.4238 9 0.0000 0.0000 -1.2181 0.0000 0.0000 0.0000 10 0.1076 0.1076 0.3354 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 -560.3654 560.3653 0.0000 0.0000 5 560.3653 -560.3654 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8585 0.8585 0.5723 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0156 -0.0156 -0.0104 4 -0.2814 -0.6249 0.0000 0.9063 0.6042 5 -0.6249 -0.2814 0.0000 0.9063 0.6042 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.1110 0.1110 0.0740 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 6.5737 eV 188.61 nm f=1.2346 =0.000 1 -> 2 0.70167 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.3047 eV 100.76 nm f=0.0000 =0.000 1 -> 3 0.70672 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 13.4471 eV 92.20 nm f=0.0157 =0.000 1 -> 4 0.70154 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.6778 eV 79.08 nm f=0.8564 =0.000 1 -> 5 0.65208 1 -> 6 0.27335 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.6778 eV 79.08 nm f=0.8564 =0.000 1 -> 5 0.27335 1 -> 6 -0.65208 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 16.9714 eV 73.05 nm f=0.0000 =0.000 1 -> 7 0.70631 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 19.1747 eV 64.66 nm f=0.0000 =0.000 1 -> 8 0.47649 1 -> 9 0.52227 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 19.1747 eV 64.66 nm f=0.0000 =0.000 1 -> 8 -0.52227 1 -> 9 0.47649 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 25.7048 eV 48.23 nm f=0.0746 =0.000 1 -> 10 0.70548 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 34.0905 eV 36.37 nm f=0.0000 =0.000 1 -> 11 0.70634 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.326801011993 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:45:14 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12488660D+02 Leave Link 801 at Fri Dec 4 12:45:14 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275893 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.5517561152D-01 E2= -0.5321384539D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1027217412D+01 E2 = -0.5321384539D-01 EUMP2 = -0.97921502504670D+00 Leave Link 804 at Fri Dec 4 12:45:14 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.29361065D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.2018490D-01 conv= 1.00D-06. RLE energy= -0.0755178640 E3= -0.18721666D-01 EUMP3= -0.99793669127D+00 E4(DQ)= -0.10214136D-01 UMP4(DQ)= -0.10081508275D+01 E4(SDQ)= -0.12330662D-01 UMP4(SDQ)= -0.10102673528D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.68930553E-01 E(Corr)= -0.99493173258 NORM(A)= 0.10737086D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.1977081D-02 conv= 1.00D-06. RLE energy= -0.0974986666 DE(Corr)= -0.84847861E-01 E(CORR)= -1.0108490407 Delta=-1.59D-02 NORM(A)= 0.11352358D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.2061301D-03 conv= 1.00D-06. RLE energy= -0.0942846150 DE(Corr)= -0.95636761E-01 E(CORR)= -1.0216379408 Delta=-1.08D-02 NORM(A)= 0.11281115D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.0519007D-03 conv= 1.00D-06. RLE energy= -0.0957456325 DE(Corr)= -0.94903560E-01 E(CORR)= -1.0209047397 Delta= 7.33D-04 NORM(A)= 0.11328719D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.3572231D-04 conv= 1.00D-06. RLE energy= -0.0954591127 DE(Corr)= -0.95620142E-01 E(CORR)= -1.0216213214 Delta=-7.17D-04 NORM(A)= 0.11319392D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2476962D-04 conv= 1.00D-06. RLE energy= -0.0954909224 DE(Corr)= -0.95476146E-01 E(CORR)= -1.0214773256 Delta= 1.44D-04 NORM(A)= 0.11320498D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6493472D-05 conv= 1.00D-06. RLE energy= -0.0954958896 DE(Corr)= -0.95493877E-01 E(CORR)= -1.0214950566 Delta=-1.77D-05 NORM(A)= 0.11320641D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1120856D-06 conv= 1.00D-06. RLE energy= -0.0954957776 DE(Corr)= -0.95495823E-01 E(CORR)= -1.0214970023 Delta=-1.95D-06 NORM(A)= 0.11320638D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.9693828D-07 conv= 1.00D-06. RLE energy= -0.0954958422 DE(Corr)= -0.95495811E-01 E(CORR)= -1.0214969908 Delta= 1.15D-08 NORM(A)= 0.11320640D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.1782662D-08 conv= 1.00D-06. RLE energy= -0.0954958477 DE(Corr)= -0.95495843E-01 E(CORR)= -1.0214970227 Delta=-3.19D-08 NORM(A)= 0.11320640D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.9329617D-09 conv= 1.00D-06. RLE energy= -0.0954958467 DE(Corr)= -0.95495847E-01 E(CORR)= -1.0214970269 Delta=-4.18D-09 NORM(A)= 0.11320640D+01 CI/CC converged in 11 iterations to DelEn=-4.18D-09 Conv= 1.00D-08 ErrA1= 5.93D-09 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.470111D+00 ABAB 1 1 2 4 -0.136770D+00 ABAB 1 1 4 2 -0.136770D+00 Largest amplitude= 4.70D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.297323740085 Root 2 = 14.715211347168 Root 3 = 16.136530860839 Root 4 = 18.132017886405 Root 5 = 18.132017886405 Root 6 = 19.509387990632 Root 7 = 21.698457693354 Root 8 = 21.698457693354 Root 9 = 28.266778243273 Root 10 = 36.724929646835 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.47D-01 Max= 1.22D-01 Root I= 2 Norm= 3.48D-01 Max= 1.06D-01 Root I= 3 Norm= 4.59D-01 Max= 1.13D-01 Root I= 4 Norm= 3.23D-01 Max= 1.12D-01 Root I= 5 Norm= 3.23D-01 Max= 9.84D-02 Root I= 6 Norm= 3.93D-01 Max= 1.49D-01 Root I= 7 Norm= 3.76D-01 Max= 1.30D-01 Root I= 8 Norm= 3.76D-01 Max= 1.23D-01 Root I= 9 Norm= 3.74D-01 Max= 1.29D-01 Root I= 10 Norm= 5.39D-01 Max= 1.46D-01 Root I= 11 Norm= 7.47D-01 Max= 6.64D-01 Root I= 12 Norm= 7.47D-01 Max= 6.30D-01 Root I= 13 Norm= 9.26D-01 Max= 6.21D-01 Root I= 14 Norm= 9.26D-01 Max= 8.15D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 7.968148985570 Root 2 = 9.733966174286 Root 3 = 13.506824118161 Root 4 = 13.825680969658 Root 5 = 16.531780067476 Root 6 = 16.531780067476 Root 7 = 17.353069930558 Root 8 = 17.353069930558 Root 9 = 19.967689448681 Root 10 = 22.005727862703 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.61D-01 Max= 2.34D-02 Root I= 2 Norm= 2.60D-01 Max= 4.05D-02 Root I= 3 Norm= 1.94D-01 Max= 2.98D-02 Root I= 4 Norm= 2.15D-01 Max= 5.05D-02 Root I= 5 Norm= 9.98D-02 Max= 3.32D-02 Root I= 6 Norm= 9.98D-02 Max= 3.28D-02 Root I= 7 Norm= 1.45D-01 Max= 6.52D-02 Root I= 8 Norm= 1.45D-01 Max= 6.81D-02 Root I= 9 Norm= 3.43D-01 Max= 1.12D-01 Root I= 10 Norm= 2.93D-01 Max= 7.70D-02 Root I= 11 Norm= 6.24D-01 Max= 5.38D-01 Root I= 12 Norm= 6.24D-01 Max= 5.38D-01 Root I= 13 Norm= 7.01D-01 Max= 3.67D-01 Root I= 14 Norm= 7.01D-01 Max= 4.01D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 7.882297566864 Root 2 = 8.932904354527 Root 3 = 13.287036004786 Root 4 = 13.333662811686 Root 5 = 16.381371022832 Root 6 = 16.381371022832 Root 7 = 16.961280277834 Root 8 = 16.961280277834 Root 9 = 18.830132838161 Root 10 = 19.113728088335 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.22D-02 Max= 4.90D-03 Root I= 2 Norm= 5.84D-02 Max= 1.03D-02 Root I= 3 Norm= 6.16D-02 Max= 1.32D-02 Root I= 4 Norm= 7.36D-02 Max= 1.46D-02 Root I= 5 Norm= 2.86D-02 Max= 8.06D-03 Root I= 6 Norm= 2.86D-02 Max= 6.65D-03 Root I= 7 Norm= 3.67D-02 Max= 1.04D-02 Root I= 8 Norm= 3.67D-02 Max= 1.02D-02 Root I= 9 Norm= 1.36D-01 Max= 3.28D-02 Root I= 10 Norm= 2.04D-01 Max= 4.61D-02 Root I= 11 Norm= 6.33D-01 Max= 5.16D-01 Root I= 12 Norm= 6.33D-01 Max= 5.43D-01 Root I= 13 Norm= 6.45D-01 Max= 3.38D-01 Root I= 14 Norm= 6.45D-01 Max= 3.57D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 7.881303698614 Root 2 = 8.903953037958 Root 3 = 13.273266932047 Root 4 = 13.306656503069 Root 5 = 16.375399058660 Root 6 = 16.375399058660 Root 7 = 16.943422765902 Root 8 = 16.943422765902 Root 9 = 18.676486139671 Root 10 = 18.686888670898 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.20D-03 Max= 7.18D-04 Root I= 2 Norm= 1.04D-02 Max= 2.58D-03 Root I= 3 Norm= 1.22D-02 Max= 3.22D-03 Root I= 4 Norm= 1.53D-02 Max= 2.64D-03 Root I= 5 Norm= 5.50D-03 Max= 1.10D-03 Root I= 6 Norm= 5.50D-03 Max= 1.08D-03 Root I= 7 Norm= 8.23D-03 Max= 2.43D-03 Root I= 8 Norm= 8.23D-03 Max= 2.16D-03 Root I= 9 Norm= 5.32D-02 Max= 7.61D-03 Root I= 10 Norm= 5.14D-02 Max= 1.02D-02 Root I= 11 Norm= 6.35D-01 Max= 5.19D-01 Root I= 12 Norm= 6.35D-01 Max= 4.17D-01 Root I= 13 Norm= 7.15D-01 Max= 4.02D-01 Root I= 14 Norm= 7.15D-01 Max= 4.00D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 7.881070053418 Root 2 = 8.902037753464 Root 3 = 13.271784159941 Root 4 = 13.301375805227 Root 5 = 16.373041775566 Root 6 = 16.373041775566 Root 7 = 16.939980998222 Root 8 = 16.939980998222 Root 9 = 18.663195585333 Root 10 = 18.664705836275 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.39D-04 Max= 8.73D-05 Root I= 2 Norm= 1.78D-03 Max= 4.68D-04 Root I= 3 Norm= 2.17D-03 Max= 5.55D-04 Root I= 4 Norm= 3.01D-03 Max= 4.57D-04 Root I= 5 Norm= 1.01D-03 Max= 2.42D-04 Root I= 6 Norm= 1.01D-03 Max= 2.49D-04 Root I= 7 Norm= 1.58D-03 Max= 2.89D-04 Root I= 8 Norm= 1.58D-03 Max= 2.62D-04 Root I= 9 Norm= 1.37D-02 Max= 3.42D-03 Root I= 10 Norm= 1.37D-02 Max= 2.70D-03 Root I= 11 Norm= 6.14D-01 Max= 5.28D-01 Root I= 12 Norm= 6.14D-01 Max= 5.24D-01 Root I= 13 Norm= 6.59D-01 Max= 3.16D-01 Root I= 14 Norm= 6.59D-01 Max= 3.25D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 7.881020388210 Root 2 = 8.901866159603 Root 3 = 13.271826320798 Root 4 = 13.300727574750 Root 5 = 16.372644224103 Root 6 = 16.372644224103 Root 7 = 16.939458893884 Root 8 = 16.939458893884 Root 9 = 18.658513717439 Root 10 = 18.664756273800 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 7.50D-05 Max= 1.09D-05 Root I= 2 Norm= 2.22D-04 Max= 5.32D-05 Root I= 3 Norm= 3.62D-04 Max= 6.66D-05 Root I= 4 Norm= 3.76D-04 Max= 5.83D-05 Root I= 5 Norm= 1.46D-04 Max= 2.52D-05 Root I= 6 Norm= 1.46D-04 Max= 2.32D-05 Root I= 7 Norm= 2.72D-04 Max= 4.36D-05 Root I= 8 Norm= 2.72D-04 Max= 4.27D-05 Root I= 9 Norm= 3.03D-03 Max= 4.38D-04 Root I= 10 Norm= 2.79D-03 Max= 6.04D-04 Root I= 11 Norm= 6.34D-01 Max= 5.35D-01 Root I= 12 Norm= 6.34D-01 Max= 5.35D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 7.881015998202 Root 2 = 8.901881285878 Root 3 = 13.271837006613 Root 4 = 13.300692600390 Root 5 = 16.372645719529 Root 6 = 16.372645719529 Root 7 = 16.939485419835 Root 8 = 16.939485419835 Root 9 = 18.657957417816 Root 10 = 18.664520642116 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 8.23D-06 Max= 1.28D-06 Root I= 2 Norm= 4.40D-05 Max= 8.07D-06 Root I= 3 Norm= 6.26D-05 Max= 1.02D-05 Root I= 4 Norm= 6.36D-05 Max= 8.42D-06 Root I= 5 Norm= 1.77D-05 Max= 3.08D-06 Root I= 6 Norm= 1.77D-05 Max= 2.96D-06 Root I= 7 Norm= 2.56D-05 Max= 5.56D-06 Root I= 8 Norm= 2.56D-05 Max= 5.40D-06 Root I= 9 Norm= 6.81D-04 Max= 1.03D-04 Root I= 10 Norm= 6.89D-04 Max= 1.10D-04 Root I= 11 Norm= 6.93D-01 Max= 5.27D-01 Root I= 12 Norm= 6.93D-01 Max= 5.47D-01 Root I= 13 Norm= 6.52D-01 Max= 3.79D-01 Root I= 14 Norm= 6.52D-01 Max= 3.84D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 92, NNew= 14 Right eigenvalues (eV) at iteration 8 Root 1 = 7.881015919173 Root 2 = 8.901885291803 Root 3 = 13.271839748389 Root 4 = 13.300693257342 Root 5 = 16.372644967536 Root 6 = 16.372644967536 Root 7 = 16.939483456227 Root 8 = 16.939483456227 Root 9 = 18.657924168911 Root 10 = 18.664451825987 Norms of the Right Residuals Root I= 1 Norm= 1.00D-06 Max= 1.43D-07 Root I= 2 Norm= 6.06D-06 Max= 1.04D-06 Root I= 3 Norm= 9.09D-06 Max= 1.44D-06 Root I= 4 Norm= 8.03D-06 Max= 1.35D-06 Root I= 5 Norm= 2.21D-06 Max= 3.24D-07 Root I= 6 Norm= 2.21D-06 Max= 3.26D-07 Root I= 7 Norm= 2.39D-06 Max= 4.51D-07 Root I= 8 Norm= 2.40D-06 Max= 4.24D-07 Root I= 9 Norm= 1.50D-04 Max= 2.46D-05 Root I= 10 Norm= 9.66D-05 Max= 1.68D-05 New vectors created: 8 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 106, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 7.881015927438 Root 2 = 8.901884622191 Root 3 = 13.271839991380 Root 4 = 13.300693830973 Root 5 = 16.372644919670 Root 6 = 16.372644919670 Root 7 = 16.939483335000 Root 8 = 16.939483335851 Root 9 = 18.657926829855 Root 10 = 18.664431558848 Norms of the Right Residuals Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 Root I= 2 Norm= 1.06D-06 Max= 1.68D-07 Root I= 3 Norm= 1.10D-06 Max= 2.00D-07 Root I= 4 Norm= 4.22D-06 Max= 8.16D-07 Root I= 5 Norm= 7.55D-07 Max= 1.68D-07 Root I= 6 Norm= 7.88D-07 Max= 1.50D-07 Root I= 7 Norm= 3.61D-07 Max= 5.98D-08 Root I= 8 Norm= 3.60D-07 Max= 6.18D-08 Root I= 9 Norm= 3.26D-05 Max= 4.58D-06 Root I= 10 Norm= 1.52D-05 Max= 2.46D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 114, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 7.881015927400 Root 2 = 8.901884489535 Root 3 = 13.271839926194 Root 4 = 13.300693876047 Root 5 = 16.372644858212 Root 6 = 16.372644860573 Root 7 = 16.939483305610 Root 8 = 16.939483306984 Root 9 = 18.657927186301 Root 10 = 18.664430410629 Norms of the Right Residuals Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 Root I= 2 Norm= 4.53D-07 Max= 8.57D-08 Root I= 3 Norm= 9.72D-07 Max= 1.40D-07 Root I= 4 Norm= 4.22D-06 Max= 8.15D-07 Root I= 5 Norm= 1.46D-07 Max= 2.29D-08 Root I= 6 Norm= 2.57D-07 Max= 4.67D-08 Root I= 7 Norm= 1.75D-07 Max= 2.53D-08 Root I= 8 Norm= 1.96D-07 Max= 2.57D-08 Root I= 9 Norm= 5.75D-06 Max= 8.20D-07 Root I= 10 Norm= 1.37D-06 Max= 2.43D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 124, NOld= 120, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 7.881015927400 Root 2 = 8.901884489535 Root 3 = 13.271839926194 Root 4 = 13.300693876047 Root 5 = 16.372644853622 Root 6 = 16.372644854160 Root 7 = 16.939483300851 Root 8 = 16.939483301942 Root 9 = 18.657927186301 Root 10 = 18.664430410629 Norms of the Right Residuals Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 Root I= 2 Norm= 4.53D-07 Max= 8.57D-08 Root I= 3 Norm= 9.72D-07 Max= 1.40D-07 Root I= 4 Norm= 4.22D-06 Max= 8.15D-07 Root I= 5 Norm= 1.81D-07 Max= 3.24D-08 Root I= 6 Norm= 1.93D-07 Max= 2.64D-08 Root I= 7 Norm= 1.62D-07 Max= 2.51D-08 Root I= 8 Norm= 1.88D-07 Max= 2.69D-08 Root I= 9 Norm= 5.75D-06 Max= 8.20D-07 Root I= 10 Norm= 1.37D-06 Max= 2.43D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 128, NOld= 124, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 7.881015927400 Root 2 = 8.901884489535 Root 3 = 13.271839926194 Root 4 = 13.300693876047 Root 5 = 16.372644853238 Root 6 = 16.372644853238 Root 7 = 16.939483300494 Root 8 = 16.939483300494 Root 9 = 18.657927186301 Root 10 = 18.664430410629 Norms of the Right Residuals Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 Root I= 2 Norm= 4.53D-07 Max= 8.57D-08 Root I= 3 Norm= 9.72D-07 Max= 1.40D-07 Root I= 4 Norm= 4.22D-06 Max= 8.15D-07 Root I= 5 Norm= 2.23D-07 Max= 4.11D-08 Root I= 6 Norm= 2.22D-07 Max= 4.41D-08 Root I= 7 Norm= 1.86D-07 Max= 2.97D-08 Root I= 8 Norm= 1.66D-07 Max= 2.58D-08 Root I= 9 Norm= 5.75D-06 Max= 8.20D-07 Root I= 10 Norm= 1.37D-06 Max= 2.43D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 131 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 132 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 132, NOld= 128, NNew= 4 Right eigenvalues (eV) at iteration 13 Root 1 = 7.881015927400 Root 2 = 8.901884489535 Root 3 = 13.271839926194 Root 4 = 13.300693876047 Root 5 = 16.372644852272 Root 6 = 16.372644853345 Root 7 = 16.939483300200 Root 8 = 16.939483300200 Root 9 = 18.657927186301 Root 10 = 18.664430410629 Norms of the Right Residuals Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 Root I= 2 Norm= 4.53D-07 Max= 8.57D-08 Root I= 3 Norm= 9.72D-07 Max= 1.40D-07 Root I= 4 Norm= 4.22D-06 Max= 8.15D-07 Root I= 5 Norm= 9.36D-08 Max= 1.54D-08 Root I= 6 Norm= 1.11D-07 Max= 1.66D-08 Root I= 7 Norm= 1.85D-07 Max= 2.85D-08 Root I= 8 Norm= 1.57D-07 Max= 2.34D-08 Root I= 9 Norm= 5.75D-06 Max= 8.20D-07 Root I= 10 Norm= 1.37D-06 Max= 2.43D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 133 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 134 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 134, NOld= 132, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 7.881015927400 Root 2 = 8.901884489535 Root 3 = 13.271839926194 Root 4 = 13.300693876047 Root 5 = 16.372644852377 Root 6 = 16.372644852377 Root 7 = 16.939483300377 Root 8 = 16.939483300377 Root 9 = 18.657927186301 Root 10 = 18.664430410629 Norms of the Right Residuals Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 Root I= 2 Norm= 4.53D-07 Max= 8.57D-08 Root I= 3 Norm= 9.72D-07 Max= 1.40D-07 Root I= 4 Norm= 4.22D-06 Max= 8.15D-07 Root I= 5 Norm= 1.80D-07 Max= 3.04D-08 Root I= 6 Norm= 2.16D-07 Max= 3.92D-08 Root I= 7 Norm= 1.40D-07 Max= 2.23D-08 Root I= 8 Norm= 1.63D-07 Max= 2.55D-08 Root I= 9 Norm= 5.75D-06 Max= 8.20D-07 Root I= 10 Norm= 1.37D-06 Max= 2.43D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 135 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 136 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 136, NOld= 134, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 7.881015927400 Root 2 = 8.901884489535 Root 3 = 13.271839926194 Root 4 = 13.300693876047 Root 5 = 16.372644852271 Root 6 = 16.372644852271 Root 7 = 16.939483300377 Root 8 = 16.939483300377 Root 9 = 18.657927186301 Root 10 = 18.664430410629 Norms of the Right Residuals Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 Root I= 2 Norm= 4.53D-07 Max= 8.57D-08 Root I= 3 Norm= 9.72D-07 Max= 1.40D-07 Root I= 4 Norm= 4.22D-06 Max= 8.15D-07 Root I= 5 Norm= 9.37D-08 Max= 1.43D-08 Root I= 6 Norm= 7.51D-08 Max= 1.44D-08 Root I= 7 Norm= 1.87D-07 Max= 2.80D-08 Root I= 8 Norm= 1.64D-07 Max= 2.17D-08 Root I= 9 Norm= 5.75D-06 Max= 8.20D-07 Root I= 10 Norm= 1.37D-06 Max= 2.43D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 137 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 137, NOld= 136, NNew= 1 Right eigenvalues (eV) at iteration 16 Root 1 = 7.881015927400 Root 2 = 8.901884489535 Root 3 = 13.271839926194 Root 4 = 13.300693876047 Root 5 = 16.372644852271 Root 6 = 16.372644852271 Root 7 = 16.939483300429 Root 8 = 16.939483300429 Root 9 = 18.657927186301 Root 10 = 18.664430410629 Norms of the Right Residuals Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 Root I= 2 Norm= 4.53D-07 Max= 8.57D-08 Root I= 3 Norm= 9.72D-07 Max= 1.40D-07 Root I= 4 Norm= 4.22D-06 Max= 8.15D-07 Root I= 5 Norm= 1.13D-07 Max= 2.07D-08 Root I= 6 Norm= 6.81D-08 Max= 9.54D-09 Root I= 7 Norm= 1.60D-07 Max= 2.16D-08 Root I= 8 Norm= 1.33D-07 Max= 2.36D-08 Root I= 9 Norm= 5.75D-06 Max= 8.20D-07 Root I= 10 Norm= 1.37D-06 Max= 2.43D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.289622018777 7.881015927400 157.320057063887 2 0.327138249755 8.901884489535 139.278584986983 3 0.487731164069 13.271839926194 93.418989553439 4 0.488791527261 13.300693876047 93.216330439178 5 0.601683653291 16.372644852271 75.726425791740 6 0.601683653291 16.372644852271 75.726425791740 7 0.622514583870 16.939483300429 73.192425850949 8 0.622514583870 16.939483300429 73.192425850949 9 0.685666237409 18.657927186301 66.451212025864 10 0.685905226516 18.664430410629 66.428058512514 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 7.8810 eV 157.32 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.679102 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.679102 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 0.154580 1 1 1 1 7 1 2 1 0.154580 ---------------------------------------------- Excited State 2: Singlet-A 8.9019 eV 139.28 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.172301 1 1 7 1 -0.154024 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.172301 1 1 7 1 -0.154024 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.911280 1 1 1 1 2 1 4 1 0.149013 1 1 1 1 4 1 2 1 0.149013 ---------------------------------------------- Excited State 3: Singlet-A 13.2718 eV 93.42 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.602732 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.602732 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.302733 1 1 1 1 2 1 4 1 -0.253717 1 1 1 1 4 1 2 1 -0.253717 1 1 1 1 4 1 4 1 -0.172889 ---------------------------------------------- Excited State 4: Singlet-A 13.3007 eV 93.22 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.556894 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.556894 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.414455 1 1 1 1 3 1 2 1 -0.414455 ---------------------------------------------- Excited State 5: Singlet-A 16.3726 eV 75.73 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.640325 1 1 6 1 0.120066 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.640325 1 1 6 1 0.120066 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.126282 1 1 1 1 2 1 9 1 0.224762 1 1 1 1 8 1 2 1 0.126282 1 1 1 1 9 1 2 1 0.224762 ---------------------------------------------- Excited State 6: Singlet-A 16.3726 eV 75.73 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.650644 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.650644 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.248068 1 1 1 1 8 1 2 1 0.248068 ---------------------------------------------- Excited State 7: Singlet-A 16.9395 eV 73.19 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.321131 1 1 9 1 -0.319168 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.321131 1 1 9 1 -0.319168 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.470758 1 1 1 1 2 1 6 1 -0.234367 1 1 1 1 4 1 5 1 0.108998 1 1 1 1 5 1 2 1 0.470758 1 1 1 1 5 1 4 1 0.108998 1 1 1 1 6 1 2 1 -0.234367 ---------------------------------------------- Excited State 8: Singlet-A 16.9395 eV 73.19 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.146425 1 1 9 1 -0.428431 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.146425 1 1 9 1 -0.428431 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.416765 1 1 1 1 2 1 6 1 0.320700 1 1 1 1 5 1 2 1 0.416765 1 1 1 1 6 1 2 1 0.320700 ---------------------------------------------- Excited State 9: Singlet-A 18.6579 eV 66.45 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.129080 1 1 7 1 -0.598243 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.129080 1 1 7 1 -0.598243 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.229928 1 1 1 1 2 1 4 1 0.241356 1 1 1 1 2 1 10 1 0.137245 1 1 1 1 4 1 2 1 0.241356 1 1 1 1 4 1 4 1 0.160519 1 1 1 1 10 1 2 1 0.137245 ---------------------------------------------- Excited State 10: Singlet-A 18.6644 eV 66.43 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.398519 1 1 10 1 0.106043 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.398519 1 1 10 1 0.106043 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.496791 1 1 1 1 2 1 7 1 -0.204987 1 1 1 1 3 1 2 1 0.496791 1 1 1 1 3 1 4 1 0.137129 1 1 1 1 4 1 3 1 0.137129 1 1 1 1 4 1 7 1 -0.125399 1 1 1 1 7 1 2 1 -0.204987 1 1 1 1 7 1 4 1 -0.125399 Total Energy, E(EOM-CCSD) = -0.335591800348 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:46:39 2020, MaxMem= 33554432 cpu: 9.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 31 3.873939 Leave Link 108 at Fri Dec 4 12:46:40 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.050000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.050000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 238.6460917 238.6460917 Leave Link 202 at Fri Dec 4 12:46:40 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2581352237 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:46:40 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.54D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:46:40 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:46:40 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:46:40 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.00707414983896 Leave Link 401 at Fri Dec 4 12:46:41 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071877. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.919496594950410 DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.919496594950410 IErMin= 1 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.11D-05 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.776 Goal= None Shift= 0.000 GapD= 1.776 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.68D-05 MaxDP=1.50D-03 OVMax= 3.21D-03 Cycle 2 Pass 1 IDiag 1: E=-0.919517563809566 Delta-E= -0.000020968859 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.919517563809566 IErMin= 2 ErrMin= 2.15D-04 ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 1.11D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: -0.155D+00 0.116D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.155D+00 0.115D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=4.87D-04 DE=-2.10D-05 OVMax= 8.54D-04 Cycle 3 Pass 1 IDiag 1: E=-0.919518569361203 Delta-E= -0.000001005552 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.919518569361203 IErMin= 3 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-09 BMatP= 3.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-01-0.248D+00 0.122D+01 Coeff: 0.260D-01-0.248D+00 0.122D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=1.13D-04 DE=-1.01D-06 OVMax= 1.28D-04 Cycle 4 Pass 1 IDiag 1: E=-0.919518587668290 Delta-E= -0.000000018307 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.919518587668290 IErMin= 4 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 5.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-02 0.314D-01-0.202D+00 0.117D+01 Coeff: -0.292D-02 0.314D-01-0.202D+00 0.117D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=1.07D-05 DE=-1.83D-08 OVMax= 8.09D-06 Cycle 5 Pass 1 IDiag 1: E=-0.919518587750163 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 5.96D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.919518587750163 IErMin= 5 ErrMin= 5.96D-08 ErrMax= 5.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-14 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.291D-02 0.196D-01-0.135D+00 0.112D+01 Coeff: 0.257D-03-0.291D-02 0.196D-01-0.135D+00 0.112D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=3.13D-07 DE=-8.19D-11 OVMax= 2.46D-07 Cycle 6 Pass 1 IDiag 1: E=-0.919518587750261 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.86D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.919518587750261 IErMin= 6 ErrMin= 5.86D-09 ErrMax= 5.86D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-16 BMatP= 4.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-04 0.363D-03-0.248D-02 0.183D-01-0.189D+00 0.117D+01 Coeff: -0.317D-04 0.363D-03-0.248D-02 0.183D-01-0.189D+00 0.117D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.03D-09 MaxDP=1.30D-08 DE=-9.79D-14 OVMax= 2.38D-08 SCF Done: E(RHF) = -0.919518587750 A.U. after 6 cycles NFock= 6 Conv=0.10D-08 -V/T= 2.3871 KE= 6.628859362472D-01 PE=-2.249122477139D+00 EE= 4.085827294391D-01 Leave Link 502 at Fri Dec 4 12:46:42 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12479897D+02 Leave Link 801 at Fri Dec 4 12:46:42 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 6.460218725236233 Root 2 : 12.260585721812920 Root 3 : 13.327493545263760 Root 4 : 15.651417336104340 Root 5 : 15.651417336104510 Root 6 : 16.710448186611630 Root 7 : 18.985071137029650 Root 8 : 18.985071137029700 Root 9 : 25.374718216807260 Root 10 : 33.901041763925410 Root 11 : 35.424926508710270 Root 12 : 47.019250918613370 Root 13 : 50.957137008470420 Root 14 : 50.957137008471090 Root 15 : 52.363953983516670 Root 16 : 52.363953983517240 Root 17 : 53.856478832959920 Root 18 : 53.856478832960090 Root 19 : 55.585606440577190 Root 20 : 56.656363121121940 Root 21 : 56.656363121122130 Root 22 : 57.938806234624760 Root 23 : 57.938806234624980 Root 24 : 58.763206245212030 Root 25 : 63.343173435364990 Root 26 : 63.343173435365220 Root 27 : 78.211351340651080 Root 28 : 83.753453157230910 Root 29 : 85.066079606946450 Root 30 : 117.086604285005900 Root 31 : 119.757805284021100 Root 32 : 119.757805284024500 Root 33 : 122.206434740469700 Root 34 : 122.206434740474900 Root 35 : 129.697033952858200 Root 36 : 162.291696433515500 Root 37 : 162.291696433515900 Root 38 : 162.618088759968900 Root 39 : 163.207426506511500 Root 40 : 163.207426506511600 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.268529365270782 Root 5 not converged, maximum delta is 0.268529365270782 Root 6 has converged. Root 7 not converged, maximum delta is 0.118802758285151 Root 8 not converged, maximum delta is 0.118802758285151 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.460177835776164 Change is -0.000040889460070 Root 2 : 12.260546566836750 Change is -0.000039154976167 Root 3 : 13.327432358651140 Change is -0.000061186612625 Root 4 : 15.651405360412520 Change is -0.000011975691820 Root 5 : 15.651405360412710 Change is -0.000011975691805 Root 6 : 16.710430352270470 Change is -0.000017834341159 Root 7 : 18.985060805863460 Change is -0.000010331166181 Root 8 : 18.985060805863780 Change is -0.000010331165915 Root 9 : 25.374692791159050 Change is -0.000025425648212 Root 10 : 33.900913321201780 Change is -0.000128442723620 Root 11 : 35.424817067388030 Change is -0.000109441322249 Root 12 : 47.019164269487770 Change is -0.000086649125590 Root 13 : 50.957076661014750 Change is -0.000060347455662 Root 14 : 50.957076661015360 Change is -0.000060347455740 Root 15 : 52.363855520865010 Change is -0.000098462651664 Root 16 : 52.363855520865650 Change is -0.000098462651591 Root 17 : 53.856361275293540 Change is -0.000117557666378 Root 18 : 53.856361275293580 Change is -0.000117557666505 Root 19 : 55.585525817909240 Change is -0.000080622667949 Root 20 : 56.656236681985450 Change is -0.000126439136481 Root 21 : 56.656236681985740 Change is -0.000126439136397 Root 22 : 57.938631213203390 Change is -0.000175021421366 Root 23 : 57.938631213203540 Change is -0.000175021421438 Root 24 : 58.763102210488430 Change is -0.000104034723597 Root 25 : 63.342991111820770 Change is -0.000182323544214 Root 26 : 63.342991111821100 Change is -0.000182323544117 Root 27 : 78.211110949345770 Change is -0.000240391305317 Root 28 : 83.752793206902670 Change is -0.000659950328241 Root 29 : 85.065419914429100 Change is -0.000659692517348 Root 30 : 117.086146413813800 Change is -0.000457871192166 Root 31 : 119.757338288698100 Change is -0.000466995322989 Root 32 : 119.757338288701400 Change is -0.000466995323061 Root 33 : 122.205959036467900 Change is -0.000475704001708 Root 34 : 122.205959036473200 Change is -0.000475704001732 Root 35 : 129.696578249251400 Change is -0.000455703606741 Root 36 : 162.291694961349400 Change is -0.000001472166175 Root 37 : 162.291694961349700 Change is -0.000001472166224 Root 38 : 162.618055391044400 Change is -0.000033368924443 Root 39 : 163.207424098255000 Change is -0.000002408256491 Root 40 : 163.207424098255400 Change is -0.000002408256201 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.8288 8.0021 1.2665 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2060 0.0424 0.0139 4 1.4875 -0.1654 0.0000 2.2401 0.8590 5 0.1654 1.4875 0.0000 2.2401 0.8590 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.3640 0.1325 0.0824 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.3002 0.0901 0.2531 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0809 0.0065 0.0089 4 -0.6005 0.0668 0.0000 0.3651 0.4231 5 -0.0668 -0.6005 0.0000 0.3651 0.4231 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3319 0.1101 0.0787 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 -0.1293 -1.1632 0.0000 5 1.1632 -0.1293 0.0000 6 0.0000 0.0000 0.0000 7 -0.8932 -0.0781 0.0000 8 -0.0781 0.8932 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1631 0.0000 0.0000 0.0000 2 -0.9041 -0.9041 -0.7313 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.3132 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 -1.1632 0.1293 5 0.0000 0.0000 0.0000 0.0000 -0.1293 -1.1632 6 -0.1794 -0.1794 2.2475 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 -0.1268 1.4501 8 0.0000 0.0000 0.0000 0.0000 1.4501 0.1268 9 0.0000 0.0000 -1.2856 0.0000 0.0000 0.0000 10 0.0852 0.0852 0.3741 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 136.0632 -136.0615 0.0000 0.0005 5 -136.0615 136.0632 0.0000 0.0005 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8493 0.8493 0.5662 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0167 -0.0167 -0.0111 4 -0.8933 -0.0110 0.0000 0.9043 0.6029 5 -0.0110 -0.8933 0.0000 0.9043 0.6029 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.1208 0.1208 0.0805 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 6.4602 eV 191.92 nm f=1.2665 =0.000 1 -> 2 0.70138 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.2605 eV 101.12 nm f=0.0000 =0.000 1 -> 3 0.70669 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 13.3274 eV 93.03 nm f=0.0139 =0.000 1 -> 4 0.70127 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.6514 eV 79.22 nm f=0.8590 =0.000 1 -> 5 0.70409 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.6514 eV 79.22 nm f=0.8590 =0.000 1 -> 6 0.70409 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 16.7104 eV 74.20 nm f=0.0000 =0.000 1 -> 7 0.70629 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 18.9851 eV 65.31 nm f=0.0000 =0.000 1 -> 8 0.29202 1 -> 9 0.64385 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 18.9851 eV 65.31 nm f=0.0000 =0.000 1 -> 8 0.64385 1 -> 9 -0.29202 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 25.3747 eV 48.86 nm f=0.0824 =0.000 1 -> 10 0.70551 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.9009 eV 36.57 nm f=0.0000 =0.000 1 -> 11 0.70636 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.326317107157 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:46:46 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12479897D+02 Leave Link 801 at Fri Dec 4 12:46:46 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275893 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.5902671793D-01 E2= -0.5475306819D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1029090238D+01 E2 = -0.5475306819D-01 EUMP2 = -0.97427165593865D+00 Leave Link 804 at Fri Dec 4 12:46:46 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.32318939D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.2599291D-01 conv= 1.00D-06. RLE energy= -0.0783075117 E3= -0.19778169D-01 EUMP3= -0.99404982498D+00 E4(DQ)= -0.10903456D-01 UMP4(DQ)= -0.10049532813D+01 E4(SDQ)= -0.13221419D-01 UMP4(SDQ)= -0.10072712441D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.71222627E-01 E(Corr)= -0.99074121435 NORM(A)= 0.10801308D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.5226207D-02 conv= 1.00D-06. RLE energy= -0.1019009804 DE(Corr)= -0.88239172E-01 E(CORR)= -1.0077577597 Delta=-1.70D-02 NORM(A)= 0.11484974D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0841420D-02 conv= 1.00D-06. RLE energy= -0.0979168731 DE(Corr)= -0.99694992E-01 E(CORR)= -1.0192135795 Delta=-1.15D-02 NORM(A)= 0.11386227D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.7288528D-03 conv= 1.00D-06. RLE energy= -0.0996514334 DE(Corr)= -0.98651024E-01 E(CORR)= -1.0181696117 Delta= 1.04D-03 NORM(A)= 0.11444199D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0514619D-03 conv= 1.00D-06. RLE energy= -0.0992951176 DE(Corr)= -0.99494339E-01 E(CORR)= -1.0190129263 Delta=-8.43D-04 NORM(A)= 0.11432161D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5052248D-04 conv= 1.00D-06. RLE energy= -0.0993343725 DE(Corr)= -0.99316107E-01 E(CORR)= -1.0188346948 Delta= 1.78D-04 NORM(A)= 0.11433553D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9102360D-05 conv= 1.00D-06. RLE energy= -0.0993402415 DE(Corr)= -0.99337797E-01 E(CORR)= -1.0188563850 Delta=-2.17D-05 NORM(A)= 0.11433726D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7800120D-06 conv= 1.00D-06. RLE energy= -0.0993400803 DE(Corr)= -0.99340160E-01 E(CORR)= -1.0188587473 Delta=-2.36D-06 NORM(A)= 0.11433721D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.7569162D-07 conv= 1.00D-06. RLE energy= -0.0993401693 DE(Corr)= -0.99340126E-01 E(CORR)= -1.0188587137 Delta= 3.37D-08 NORM(A)= 0.11433723D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.6379344D-08 conv= 1.00D-06. RLE energy= -0.0993401732 DE(Corr)= -0.99340168E-01 E(CORR)= -1.0188587559 Delta=-4.23D-08 NORM(A)= 0.11433723D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9622116D-08 conv= 1.00D-06. RLE energy= -0.0993401716 DE(Corr)= -0.99340172E-01 E(CORR)= -1.0188587601 Delta=-4.16D-09 NORM(A)= 0.11433723D+01 CI/CC converged in 11 iterations to DelEn=-4.16D-09 Conv= 1.00D-08 ErrA1= 1.96D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.494638D+00 ABAB 1 1 2 4 -0.138255D+00 ABAB 1 1 4 2 -0.138255D+00 Largest amplitude= 4.95D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.298255777984 Root 2 = 14.768566524694 Root 3 = 16.125448150197 Root 4 = 18.205318478145 Root 5 = 18.205318478145 Root 6 = 19.344991359522 Root 7 = 21.610386538017 Root 8 = 21.610386538017 Root 9 = 28.039569325442 Root 10 = 36.644041113613 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.48D-01 Max= 1.22D-01 Root I= 2 Norm= 3.52D-01 Max= 1.09D-01 Root I= 3 Norm= 4.60D-01 Max= 1.15D-01 Root I= 4 Norm= 3.50D-01 Max= 1.31D-01 Root I= 5 Norm= 3.50D-01 Max= 1.37D-01 Root I= 6 Norm= 3.93D-01 Max= 1.49D-01 Root I= 7 Norm= 3.60D-01 Max= 1.08D-01 Root I= 8 Norm= 3.60D-01 Max= 1.28D-01 Root I= 9 Norm= 3.76D-01 Max= 1.31D-01 Root I= 10 Norm= 5.43D-01 Max= 1.48D-01 Root I= 11 Norm= 8.11D-01 Max= 6.45D-01 Root I= 12 Norm= 8.11D-01 Max= 6.43D-01 Root I= 13 Norm= 8.83D-01 Max= 7.99D-01 Root I= 14 Norm= 8.83D-01 Max= 7.50D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 7.947292244933 Root 2 = 9.577081593785 Root 3 = 13.551355091277 Root 4 = 13.767438158124 Root 5 = 16.534124115802 Root 6 = 16.534124115802 Root 7 = 17.219477576012 Root 8 = 17.219477576012 Root 9 = 19.656523244667 Root 10 = 21.962045938184 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.61D-01 Max= 2.34D-02 Root I= 2 Norm= 2.60D-01 Max= 4.01D-02 Root I= 3 Norm= 2.10D-01 Max= 3.09D-02 Root I= 4 Norm= 2.21D-01 Max= 5.04D-02 Root I= 5 Norm= 1.16D-01 Max= 5.08D-02 Root I= 6 Norm= 1.16D-01 Max= 4.51D-02 Root I= 7 Norm= 1.35D-01 Max= 7.15D-02 Root I= 8 Norm= 1.35D-01 Max= 6.84D-02 Root I= 9 Norm= 3.29D-01 Max= 1.08D-01 Root I= 10 Norm= 2.91D-01 Max= 6.43D-02 Root I= 11 Norm= 7.17D-01 Max= 5.38D-01 Root I= 12 Norm= 7.17D-01 Max= 6.04D-01 Root I= 13 Norm= 6.69D-01 Max= 3.84D-01 Root I= 14 Norm= 6.69D-01 Max= 3.79D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 7.863261694918 Root 2 = 8.792204414484 Root 3 = 13.255575496145 Root 4 = 13.277805526655 Root 5 = 16.375751823104 Root 6 = 16.375751823104 Root 7 = 16.845194158960 Root 8 = 16.845194158960 Root 9 = 18.642097136893 Root 10 = 19.144812194080 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.13D-02 Max= 4.44D-03 Root I= 2 Norm= 5.66D-02 Max= 9.82D-03 Root I= 3 Norm= 7.62D-02 Max= 1.47D-02 Root I= 4 Norm= 6.72D-02 Max= 1.30D-02 Root I= 5 Norm= 3.17D-02 Max= 9.06D-03 Root I= 6 Norm= 3.17D-02 Max= 7.71D-03 Root I= 7 Norm= 3.67D-02 Max= 1.01D-02 Root I= 8 Norm= 3.67D-02 Max= 8.38D-03 Root I= 9 Norm= 1.24D-01 Max= 3.05D-02 Root I= 10 Norm= 2.18D-01 Max= 5.14D-02 Root I= 11 Norm= 6.91D-01 Max= 5.85D-01 Root I= 12 Norm= 6.91D-01 Max= 4.72D-01 Root I= 13 Norm= 6.58D-01 Max= 3.31D-01 Root I= 14 Norm= 6.58D-01 Max= 3.29D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 7.862197543776 Root 2 = 8.762768787816 Root 3 = 13.227069963807 Root 4 = 13.256309571054 Root 5 = 16.368916024750 Root 6 = 16.368916024750 Root 7 = 16.827048431454 Root 8 = 16.827048431454 Root 9 = 18.521197661217 Root 10 = 18.622282973737 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.96D-03 Max= 7.49D-04 Root I= 2 Norm= 1.04D-02 Max= 2.54D-03 Root I= 3 Norm= 1.61D-02 Max= 2.71D-03 Root I= 4 Norm= 1.32D-02 Max= 3.01D-03 Root I= 5 Norm= 5.45D-03 Max= 1.12D-03 Root I= 6 Norm= 5.45D-03 Max= 1.12D-03 Root I= 7 Norm= 8.04D-03 Max= 1.88D-03 Root I= 8 Norm= 8.04D-03 Max= 2.53D-03 Root I= 9 Norm= 4.39D-02 Max= 8.57D-03 Root I= 10 Norm= 5.63D-02 Max= 9.32D-03 Root I= 11 Norm= 6.11D-01 Max= 4.39D-01 Root I= 12 Norm= 6.11D-01 Max= 4.47D-01 Root I= 13 Norm= 7.10D-01 Max= 3.50D-01 Root I= 14 Norm= 7.10D-01 Max= 4.19D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 7.861998190440 Root 2 = 8.760636312915 Root 3 = 13.221090031724 Root 4 = 13.254487462575 Root 5 = 16.366254704979 Root 6 = 16.366254704979 Root 7 = 16.823515593853 Root 8 = 16.823515593853 Root 9 = 18.502395132653 Root 10 = 18.608572796808 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.02D-04 Max= 7.42D-05 Root I= 2 Norm= 1.80D-03 Max= 4.72D-04 Root I= 3 Norm= 3.21D-03 Max= 5.19D-04 Root I= 4 Norm= 2.19D-03 Max= 5.13D-04 Root I= 5 Norm= 1.10D-03 Max= 2.53D-04 Root I= 6 Norm= 1.10D-03 Max= 2.76D-04 Root I= 7 Norm= 1.61D-03 Max= 2.63D-04 Root I= 8 Norm= 1.61D-03 Max= 2.64D-04 Root I= 9 Norm= 1.12D-02 Max= 2.66D-03 Root I= 10 Norm= 1.56D-02 Max= 2.81D-03 Root I= 11 Norm= 6.46D-01 Max= 5.48D-01 Root I= 12 Norm= 6.46D-01 Max= 4.87D-01 Root I= 13 Norm= 6.87D-01 Max= 3.49D-01 Root I= 14 Norm= 6.87D-01 Max= 3.91D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 7.861962802209 Root 2 = 8.760460550351 Root 3 = 13.220301843648 Root 4 = 13.254446627220 Root 5 = 16.365858201371 Root 6 = 16.365858201371 Root 7 = 16.823024493392 Root 8 = 16.823024493392 Root 9 = 18.498281957478 Root 10 = 18.608798724854 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 6.88D-05 Max= 1.05D-05 Root I= 2 Norm= 2.43D-04 Max= 5.04D-05 Root I= 3 Norm= 3.96D-04 Max= 5.81D-05 Root I= 4 Norm= 3.93D-04 Max= 7.44D-05 Root I= 5 Norm= 1.52D-04 Max= 2.39D-05 Root I= 6 Norm= 1.52D-04 Max= 2.26D-05 Root I= 7 Norm= 2.45D-04 Max= 4.41D-05 Root I= 8 Norm= 2.45D-04 Max= 4.24D-05 Root I= 9 Norm= 2.55D-03 Max= 3.77D-04 Root I= 10 Norm= 2.88D-03 Max= 6.10D-04 Root I= 11 Norm= 6.43D-01 Max= 5.40D-01 Root I= 12 Norm= 6.43D-01 Max= 4.54D-01 Root I= 13 Norm= 6.70D-01 Max= 3.68D-01 Root I= 14 Norm= 6.70D-01 Max= 3.95D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 7.861959351128 Root 2 = 8.760469455525 Root 3 = 13.220266589789 Root 4 = 13.254452268190 Root 5 = 16.365860990761 Root 6 = 16.365860990761 Root 7 = 16.823052435078 Root 8 = 16.823052435078 Root 9 = 18.497770395600 Root 10 = 18.608495608527 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 7.40D-06 Max= 1.29D-06 Root I= 2 Norm= 4.51D-05 Max= 7.59D-06 Root I= 3 Norm= 6.85D-05 Max= 9.92D-06 Root I= 4 Norm= 6.86D-05 Max= 1.33D-05 Root I= 5 Norm= 1.65D-05 Max= 2.82D-06 Root I= 6 Norm= 1.65D-05 Max= 2.62D-06 Root I= 7 Norm= 2.17D-05 Max= 3.97D-06 Root I= 8 Norm= 2.17D-05 Max= 3.37D-06 Root I= 9 Norm= 5.51D-04 Max= 9.46D-05 Root I= 10 Norm= 6.89D-04 Max= 1.01D-04 Root I= 11 Norm= 6.71D-01 Max= 5.20D-01 Root I= 12 Norm= 6.71D-01 Max= 5.60D-01 Root I= 13 Norm= 7.40D-01 Max= 4.29D-01 Root I= 14 Norm= 7.40D-01 Max= 3.75D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 94, NNew= 14 Right eigenvalues (eV) at iteration 8 Root 1 = 7.861959310302 Root 2 = 8.760473496610 Root 3 = 13.220268899500 Root 4 = 13.254454740580 Root 5 = 16.365860470566 Root 6 = 16.365860470566 Root 7 = 16.823051023226 Root 8 = 16.823051023226 Root 9 = 18.497747199216 Root 10 = 18.608450922955 Norms of the Right Residuals Root I= 1 Norm= 8.71D-07 Max= 1.38D-07 Root I= 2 Norm= 6.06D-06 Max= 9.79D-07 Root I= 3 Norm= 8.78D-06 Max= 1.41D-06 Root I= 4 Norm= 1.02D-05 Max= 1.35D-06 Root I= 5 Norm= 2.10D-06 Max= 3.99D-07 Root I= 6 Norm= 2.10D-06 Max= 3.99D-07 Root I= 7 Norm= 1.80D-06 Max= 2.54D-07 Root I= 8 Norm= 1.80D-06 Max= 2.57D-07 Root I= 9 Norm= 1.23D-04 Max= 2.34D-05 Root I= 10 Norm= 9.79D-05 Max= 1.81D-05 New vectors created: 8 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 108, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 7.861959307864 Root 2 = 8.760472865062 Root 3 = 13.220269839792 Root 4 = 13.254455609073 Root 5 = 16.365860400215 Root 6 = 16.365860400850 Root 7 = 16.823051046851 Root 8 = 16.823051046851 Root 9 = 18.497750366523 Root 10 = 18.608436787636 Norms of the Right Residuals Root I= 1 Norm= 6.84D-07 Max= 1.33D-07 Root I= 2 Norm= 1.07D-06 Max= 1.80D-07 Root I= 3 Norm= 3.98D-06 Max= 8.23D-07 Root I= 4 Norm= 1.20D-06 Max= 1.72D-07 Root I= 5 Norm= 5.37D-07 Max= 9.89D-08 Root I= 6 Norm= 5.39D-07 Max= 9.23D-08 Root I= 7 Norm= 3.28D-07 Max= 3.69D-08 Root I= 8 Norm= 3.17D-07 Max= 3.99D-08 Root I= 9 Norm= 2.74D-05 Max= 4.29D-06 Root I= 10 Norm= 1.36D-05 Max= 2.26D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 116, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 7.861959309723 Root 2 = 8.760472699966 Root 3 = 13.220269844827 Root 4 = 13.254455651797 Root 5 = 16.365860334201 Root 6 = 16.365860334201 Root 7 = 16.823051056476 Root 8 = 16.823051060317 Root 9 = 18.497750636675 Root 10 = 18.608435761139 Norms of the Right Residuals Root I= 1 Norm= 6.92D-07 Max= 1.30D-07 Root I= 2 Norm= 4.05D-07 Max= 7.47D-08 Root I= 3 Norm= 3.99D-06 Max= 8.09D-07 Root I= 4 Norm= 1.18D-06 Max= 1.89D-07 Root I= 5 Norm= 2.16D-07 Max= 3.09D-08 Root I= 6 Norm= 2.13D-07 Max= 3.03D-08 Root I= 7 Norm= 1.92D-07 Max= 2.46D-08 Root I= 8 Norm= 1.23D-07 Max= 1.85D-08 Root I= 9 Norm= 5.17D-06 Max= 6.73D-07 Root I= 10 Norm= 1.12D-06 Max= 2.44D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 126, NOld= 122, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 7.861959309723 Root 2 = 8.760472699966 Root 3 = 13.220269844827 Root 4 = 13.254455651797 Root 5 = 16.365860327159 Root 6 = 16.365860330042 Root 7 = 16.823051060158 Root 8 = 16.823051061541 Root 9 = 18.497750636675 Root 10 = 18.608435761140 Norms of the Right Residuals Root I= 1 Norm= 6.92D-07 Max= 1.30D-07 Root I= 2 Norm= 4.05D-07 Max= 7.47D-08 Root I= 3 Norm= 3.99D-06 Max= 8.09D-07 Root I= 4 Norm= 1.18D-06 Max= 1.89D-07 Root I= 5 Norm= 1.71D-07 Max= 3.15D-08 Root I= 6 Norm= 1.86D-07 Max= 3.46D-08 Root I= 7 Norm= 1.83D-07 Max= 2.60D-08 Root I= 8 Norm= 1.38D-07 Max= 1.87D-08 Root I= 9 Norm= 5.17D-06 Max= 6.73D-07 Root I= 10 Norm= 1.12D-06 Max= 2.44D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 129, NOld= 126, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 7.861959309723 Root 2 = 8.760472699967 Root 3 = 13.220269844827 Root 4 = 13.254455651797 Root 5 = 16.365860326705 Root 6 = 16.365860328115 Root 7 = 16.823051060733 Root 8 = 16.823051061297 Root 9 = 18.497750636675 Root 10 = 18.608435761139 Norms of the Right Residuals Root I= 1 Norm= 6.92D-07 Max= 1.30D-07 Root I= 2 Norm= 4.05D-07 Max= 7.47D-08 Root I= 3 Norm= 3.99D-06 Max= 8.09D-07 Root I= 4 Norm= 1.18D-06 Max= 1.89D-07 Root I= 5 Norm= 1.63D-07 Max= 2.75D-08 Root I= 6 Norm= 1.64D-07 Max= 3.04D-08 Root I= 7 Norm= 2.26D-07 Max= 3.52D-08 Root I= 8 Norm= 1.99D-07 Max= 2.88D-08 Root I= 9 Norm= 5.17D-06 Max= 6.73D-07 Root I= 10 Norm= 1.12D-06 Max= 2.44D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 131 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 131, NOld= 129, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 7.861959309723 Root 2 = 8.760472699966 Root 3 = 13.220269844827 Root 4 = 13.254455651797 Root 5 = 16.365860326705 Root 6 = 16.365860328116 Root 7 = 16.823051061662 Root 8 = 16.823051061662 Root 9 = 18.497750636674 Root 10 = 18.608435761140 Norms of the Right Residuals Root I= 1 Norm= 6.92D-07 Max= 1.30D-07 Root I= 2 Norm= 4.05D-07 Max= 7.47D-08 Root I= 3 Norm= 3.99D-06 Max= 8.09D-07 Root I= 4 Norm= 1.18D-06 Max= 1.89D-07 Root I= 5 Norm= 1.63D-07 Max= 2.75D-08 Root I= 6 Norm= 1.64D-07 Max= 3.04D-08 Root I= 7 Norm= 1.21D-07 Max= 1.78D-08 Root I= 8 Norm= 1.10D-07 Max= 1.81D-08 Root I= 9 Norm= 5.17D-06 Max= 6.73D-07 Root I= 10 Norm= 1.12D-06 Max= 2.44D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.288921700933 7.861959309723 157.701385440475 2 0.321941461885 8.760472699966 141.526823709496 3 0.485835998368 13.220269844827 93.783401547218 4 0.487092303712 13.254455651797 93.541515999707 5 0.601434326553 16.365860326705 75.757818450699 6 0.601434326605 16.365860328116 75.757818444169 7 0.618235777641 16.823051061662 73.698990205497 8 0.618235777641 16.823051061662 73.698990205497 9 0.679779857265 18.497750636674 67.026629333073 10 0.683847460921 18.608435761140 66.627947202805 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 7.8620 eV 157.70 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.677427 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.677427 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 -0.157995 1 1 1 1 7 1 2 1 -0.157995 ---------------------------------------------- Excited State 2: Singlet-A 8.7605 eV 141.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.171004 1 1 7 1 -0.152475 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.171004 1 1 7 1 -0.152475 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.914687 1 1 1 1 2 1 4 1 0.142554 1 1 1 1 4 1 2 1 0.142554 ---------------------------------------------- Excited State 3: Singlet-A 13.2203 eV 93.78 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.552959 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.552959 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.419995 1 1 1 1 3 1 2 1 0.419995 ---------------------------------------------- Excited State 4: Singlet-A 13.2545 eV 93.54 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.596188 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.596188 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.296802 1 1 1 1 2 1 4 1 -0.271485 1 1 1 1 4 1 2 1 -0.271485 1 1 1 1 4 1 4 1 -0.175691 ---------------------------------------------- Excited State 5: Singlet-A 16.3659 eV 75.76 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.276681 1 1 6 1 0.584305 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.276681 1 1 6 1 0.584305 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.247531 1 1 1 1 2 1 9 1 -0.108511 1 1 1 1 8 1 2 1 -0.247531 1 1 1 1 9 1 2 1 -0.108511 ---------------------------------------------- Excited State 6: Singlet-A 16.3659 eV 75.76 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.545352 1 1 6 1 0.347212 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.545352 1 1 6 1 0.347212 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 -0.259106 1 1 1 1 9 1 2 1 -0.259106 ---------------------------------------------- Excited State 7: Singlet-A 16.8231 eV 73.70 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.378646 1 1 9 1 -0.249430 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.378646 1 1 9 1 -0.249430 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.521596 1 1 1 1 4 1 5 1 -0.117301 1 1 1 1 5 1 2 1 -0.521596 1 1 1 1 5 1 4 1 -0.117301 ---------------------------------------------- Excited State 8: Singlet-A 16.8231 eV 73.70 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.233125 1 1 9 1 -0.388897 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.233125 1 1 9 1 -0.388897 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.518164 1 1 1 1 4 1 6 1 0.116529 1 1 1 1 6 1 2 1 0.518164 1 1 1 1 6 1 4 1 0.116529 ---------------------------------------------- Excited State 9: Singlet-A 18.4978 eV 67.03 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.123750 1 1 7 1 0.607811 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.123750 1 1 7 1 0.607811 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.224974 1 1 1 1 2 1 4 1 -0.222460 1 1 1 1 2 1 10 1 -0.146214 1 1 1 1 4 1 2 1 -0.222460 1 1 1 1 4 1 4 1 -0.146054 1 1 1 1 10 1 2 1 -0.146214 ---------------------------------------------- Excited State 10: Singlet-A 18.6084 eV 66.63 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.398765 1 1 10 1 -0.115149 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.398765 1 1 10 1 -0.115149 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.483781 1 1 1 1 2 1 7 1 0.232422 1 1 1 1 3 1 2 1 -0.483781 1 1 1 1 3 1 4 1 -0.127175 1 1 1 1 4 1 3 1 -0.127175 1 1 1 1 4 1 7 1 0.130163 1 1 1 1 7 1 2 1 0.232422 1 1 1 1 7 1 4 1 0.130163 Total Energy, E(EOM-CCSD) = -0.335011299180 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:47:58 2020, MaxMem= 33554432 cpu: 8.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 32 3.968425 Leave Link 108 at Fri Dec 4 12:47:58 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.100000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.100000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 227.4172790 227.4172790 Leave Link 202 at Fri Dec 4 12:47:58 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2519891469 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:47:58 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.58D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:47:59 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:47:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:47:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En= -1.00256037424976 Leave Link 401 at Fri Dec 4 12:47:59 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071821. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.913251952442496 DIIS: error= 1.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.913251952442496 IErMin= 1 ErrMin= 1.31D-03 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-06 BMatP= 9.92D-06 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.747 Goal= None Shift= 0.000 GapD= 1.747 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.62D-05 MaxDP=1.49D-03 OVMax= 3.07D-03 Cycle 2 Pass 1 IDiag 1: E=-0.913270924012731 Delta-E= -0.000018971570 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.913270924012731 IErMin= 2 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 9.92D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: -0.156D+00 0.116D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.155D+00 0.116D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=4.80D-04 DE=-1.90D-05 OVMax= 8.18D-04 Cycle 3 Pass 1 IDiag 1: E=-0.913271838570437 Delta-E= -0.000000914558 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.913271838570437 IErMin= 3 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-09 BMatP= 2.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-01-0.247D+00 0.122D+01 Coeff: 0.259D-01-0.247D+00 0.122D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=4.47D-06 MaxDP=1.09D-04 DE=-9.15D-07 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: E=-0.913271855120589 Delta-E= -0.000000016550 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.913271855120589 IErMin= 4 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 4.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02 0.308D-01-0.199D+00 0.117D+01 Coeff: -0.285D-02 0.308D-01-0.199D+00 0.117D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=1.01D-05 DE=-1.66D-08 OVMax= 7.59D-06 Cycle 5 Pass 1 IDiag 1: E=-0.913271855192616 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 5.61D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.913271855192616 IErMin= 5 ErrMin= 5.61D-08 ErrMax= 5.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 2.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.282D-02 0.191D-01-0.134D+00 0.112D+01 Coeff: 0.248D-03-0.282D-02 0.191D-01-0.134D+00 0.112D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=2.95D-07 DE=-7.20D-11 OVMax= 2.36D-07 Cycle 6 Pass 1 IDiag 1: E=-0.913271855192707 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.66D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.913271855192707 IErMin= 6 ErrMin= 5.66D-09 ErrMax= 5.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-16 BMatP= 3.86D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-04 0.355D-03-0.245D-02 0.184D-01-0.191D+00 0.118D+01 Coeff: -0.306D-04 0.355D-03-0.245D-02 0.184D-01-0.191D+00 0.118D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=9.89D-10 MaxDP=1.26D-08 DE=-9.04D-14 OVMax= 2.30D-08 SCF Done: E(RHF) = -0.913271855193 A.U. after 6 cycles NFock= 6 Conv=0.99D-09 -V/T= 2.3829 KE= 6.603811367465D-01 PE=-2.229602652728D+00 EE= 4.039605138407D-01 Leave Link 502 at Fri Dec 4 12:48:00 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12467403D+02 Leave Link 801 at Fri Dec 4 12:48:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 6.354418105727244 Root 2 : 12.218460488484560 Root 3 : 13.216098970195310 Root 4 : 15.631134908549390 Root 5 : 15.631134908549480 Root 6 : 16.464538089788750 Root 7 : 18.803345453341260 Root 8 : 18.803345453341360 Root 9 : 25.046000593686350 Root 10 : 33.700649422263510 Root 11 : 35.347428930448710 Root 12 : 47.987293210043990 Root 13 : 50.800240619173910 Root 14 : 50.800240619174170 Root 15 : 52.228110144660300 Root 16 : 52.228110144661360 Root 17 : 54.289704647322790 Root 18 : 54.289704647322790 Root 19 : 55.025132993434180 Root 20 : 56.709563954377850 Root 21 : 56.709563954377910 Root 22 : 57.763459256701660 Root 23 : 57.763459256701740 Root 24 : 57.944852690585550 Root 25 : 62.591126558940800 Root 26 : 62.591126558940860 Root 27 : 76.759877615414240 Root 28 : 83.976770309421060 Root 29 : 84.929635553678340 Root 30 : 116.854143938130000 Root 31 : 119.840613237517400 Root 32 : 119.840613237519100 Root 33 : 121.985939956578800 Root 34 : 121.985939956585200 Root 35 : 129.566696901376500 Root 36 : 162.571013203044600 Root 37 : 162.571013203045100 Root 38 : 162.580082524291400 Root 39 : 163.216835561649700 Root 40 : 163.216835561651000 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.205944292094862 Root 5 not converged, maximum delta is 0.205944292094863 Root 6 has converged. New state 7 was old state 8 Root 7 not converged, maximum delta is 0.339387466247109 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.339387466247109 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.354377439843409 Change is -0.000040665883834 Root 2 : 12.218420207827760 Change is -0.000040280656801 Root 3 : 13.216039267233510 Change is -0.000059702961796 Root 4 : 15.631122724168880 Change is -0.000012184380509 Root 5 : 15.631122724168990 Change is -0.000012184380494 Root 6 : 16.464520057983140 Change is -0.000018031805607 Root 7 : 18.803335310631890 Change is -0.000010142709478 Root 8 : 18.803335310631940 Change is -0.000010142709321 Root 9 : 25.045978594495310 Change is -0.000021999191038 Root 10 : 33.700524048744340 Change is -0.000125373519169 Root 11 : 35.347316694938580 Change is -0.000112235510127 Root 12 : 47.987204860060450 Change is -0.000088349983539 Root 13 : 50.800181122180100 Change is -0.000059496994066 Root 14 : 50.800181122180190 Change is -0.000059496993722 Root 15 : 52.228011802757310 Change is -0.000098341902987 Root 16 : 52.228011802758420 Change is -0.000098341902939 Root 17 : 54.289589363878560 Change is -0.000115283444223 Root 18 : 54.289589363878630 Change is -0.000115283444156 Root 19 : 55.025051287615410 Change is -0.000081705818768 Root 20 : 56.709438145750020 Change is -0.000125808627832 Root 21 : 56.709438145750090 Change is -0.000125808627820 Root 22 : 57.763289211892900 Change is -0.000170044808758 Root 23 : 57.763289211892950 Change is -0.000170044808795 Root 24 : 57.944751915332850 Change is -0.000100775252701 Root 25 : 62.590952436546210 Change is -0.000174122394594 Root 26 : 62.590952436546450 Change is -0.000174122394412 Root 27 : 76.759651444361420 Change is -0.000226171052809 Root 28 : 83.976114692135110 Change is -0.000655617285941 Root 29 : 84.928988447378940 Change is -0.000647106299404 Root 30 : 116.853694806888800 Change is -0.000449131241113 Root 31 : 119.840153153699200 Change is -0.000460083818174 Root 32 : 119.840153153700900 Change is -0.000460083818198 Root 33 : 121.985471335348100 Change is -0.000468621230692 Root 34 : 121.985471335354500 Change is -0.000468621230643 Root 35 : 129.566240415874900 Change is -0.000456485501596 Root 36 : 162.571012039485500 Change is -0.000001163559160 Root 37 : 162.571012039486000 Change is -0.000001163559063 Root 38 : 162.580057584128900 Change is -0.000024940162478 Root 39 : 163.216833272613100 Change is -0.000002289036567 Root 40 : 163.216833272614500 Change is -0.000002289036518 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.8890 8.3464 1.2994 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1949 0.0380 0.0123 4 -0.0985 -1.4966 0.0000 2.2494 0.8614 5 1.4966 -0.0985 0.0000 2.2494 0.8614 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.3842 0.1476 0.0906 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.2906 0.0845 0.2411 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0895 0.0080 0.0110 4 0.0395 0.6004 0.0000 0.3620 0.4201 5 -0.6004 0.0395 0.0000 0.3620 0.4201 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3411 0.1163 0.0843 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 -1.1912 0.0784 0.0000 5 -0.0784 -1.1912 0.0000 6 0.0000 0.0000 0.0000 7 -0.8467 0.3816 0.0000 8 0.3816 0.8467 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1533 0.0000 0.0000 0.0000 2 -0.9055 -0.9055 -0.7212 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.3553 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0784 1.1912 5 0.0000 0.0000 0.0000 0.0000 -1.1912 0.0784 6 -0.1597 -0.1597 2.2743 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.6028 1.3375 8 0.0000 0.0000 0.0000 0.0000 1.3375 -0.6028 9 0.0000 0.0000 -1.3535 0.0000 0.0000 0.0000 10 0.0660 0.0660 0.4132 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 -83.0143 83.0150 0.0000 0.0002 5 83.0150 -83.0143 0.0000 0.0002 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8396 0.8396 0.5598 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0174 -0.0174 -0.0116 4 -0.0039 -0.8985 0.0000 0.9024 0.6016 5 -0.8985 -0.0039 0.0000 0.9024 0.6016 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.1310 0.1310 0.0874 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 6.3544 eV 195.12 nm f=1.2994 =0.000 1 -> 2 0.70110 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.2184 eV 101.47 nm f=0.0000 =0.000 1 -> 3 0.70665 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 13.2160 eV 93.81 nm f=0.0123 =0.000 1 -> 4 0.70100 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.6311 eV 79.32 nm f=0.8614 =0.000 1 -> 5 0.37759 1 -> 6 -0.59780 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.6311 eV 79.32 nm f=0.8614 =0.000 1 -> 5 0.59780 1 -> 6 0.37759 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 16.4645 eV 75.30 nm f=0.0000 =0.000 1 -> 7 0.70627 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 18.8033 eV 65.94 nm f=0.0000 =0.000 1 -> 8 0.63182 1 -> 9 0.31723 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 18.8033 eV 65.94 nm f=0.0000 =0.000 1 -> 8 -0.31723 1 -> 9 0.63182 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 25.0460 eV 49.50 nm f=0.0906 =0.000 1 -> 10 0.70554 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.7005 eV 36.79 nm f=0.0000 =0.000 1 -> 11 0.70638 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.325199669134 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:48:02 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12467403D+02 Leave Link 801 at Fri Dec 4 12:48:02 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275921 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.6311690289D-01 E2= -0.5635559827D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1031075605D+01 E2 = -0.5635559827D-01 EUMP2 = -0.96962745345888D+00 Leave Link 804 at Fri Dec 4 12:48:03 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.35569908D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.3190812D-01 conv= 1.00D-06. RLE energy= -0.0812005238 E3= -0.20885567D-01 EUMP3= -0.99051302060D+00 E4(DQ)= -0.11620754D-01 UMP4(DQ)= -0.10021337750D+01 E4(SDQ)= -0.14153543D-01 UMP4(SDQ)= -0.10046665634D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.73598908E-01 E(Corr)= -0.98687076345 NORM(A)= 0.10869688D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.8449252D-02 conv= 1.00D-06. RLE energy= -0.1064193491 DE(Corr)= -0.91745975E-01 E(CORR)= -1.0050178297 Delta=-1.81D-02 NORM(A)= 0.11624467D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2852895D-02 conv= 1.00D-06. RLE energy= -0.1015680644 DE(Corr)= -0.10382360 E(CORR)= -1.0170954538 Delta=-1.21D-02 NORM(A)= 0.11493336D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.5178389D-03 conv= 1.00D-06. RLE energy= -0.1036171850 DE(Corr)= -0.10243608 E(CORR)= -1.0157079397 Delta= 1.39D-03 NORM(A)= 0.11563469D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3154213D-03 conv= 1.00D-06. RLE energy= -0.1031791383 DE(Corr)= -0.10342137 E(CORR)= -1.0166932253 Delta=-9.85D-04 NORM(A)= 0.11548174D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7620220D-04 conv= 1.00D-06. RLE energy= -0.1032256447 DE(Corr)= -0.10320403 E(CORR)= -1.0164758809 Delta= 2.17D-04 NORM(A)= 0.11549856D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1982691D-05 conv= 1.00D-06. RLE energy= -0.1032324159 DE(Corr)= -0.10322955 E(CORR)= -1.0165014071 Delta=-2.55D-05 NORM(A)= 0.11550061D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.6962308D-06 conv= 1.00D-06. RLE energy= -0.1032321558 DE(Corr)= -0.10323230 E(CORR)= -1.0165041564 Delta=-2.75D-06 NORM(A)= 0.11550051D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.9863412D-07 conv= 1.00D-06. RLE energy= -0.1032322912 DE(Corr)= -0.10323223 E(CORR)= -1.0165040816 Delta= 7.48D-08 NORM(A)= 0.11550054D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2346756D-07 conv= 1.00D-06. RLE energy= -0.1032322968 DE(Corr)= -0.10323229 E(CORR)= -1.0165041449 Delta=-6.33D-08 NORM(A)= 0.11550054D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2294217D-08 conv= 1.00D-06. RLE energy= -0.1032322950 DE(Corr)= -0.10323230 E(CORR)= -1.0165041509 Delta=-6.04D-09 NORM(A)= 0.11550054D+01 CI/CC converged in 11 iterations to DelEn=-6.04D-09 Conv= 1.00D-08 ErrA1= 2.23D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.518943D+00 ABAB 1 1 2 4 -0.139600D+00 ABAB 1 1 4 2 -0.139600D+00 Largest amplitude= 5.19D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.307794217467 Root 2 = 14.825374744475 Root 3 = 16.123799191060 Root 4 = 18.286343282658 Root 5 = 18.286343282658 Root 6 = 19.195993871346 Root 7 = 21.531390782180 Root 8 = 21.531390782180 Root 9 = 27.814881617457 Root 10 = 36.552529965740 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.49D-01 Max= 1.21D-01 Root I= 2 Norm= 3.56D-01 Max= 1.11D-01 Root I= 3 Norm= 4.60D-01 Max= 1.17D-01 Root I= 4 Norm= 3.44D-01 Max= 1.37D-01 Root I= 5 Norm= 3.44D-01 Max= 1.04D-01 Root I= 6 Norm= 3.92D-01 Max= 1.49D-01 Root I= 7 Norm= 3.56D-01 Max= 1.43D-01 Root I= 8 Norm= 3.56D-01 Max= 1.42D-01 Root I= 9 Norm= 3.77D-01 Max= 1.34D-01 Root I= 10 Norm= 5.45D-01 Max= 1.51D-01 Root I= 11 Norm= 8.00D-01 Max= 6.48D-01 Root I= 12 Norm= 8.00D-01 Max= 7.20D-01 Root I= 13 Norm= 8.68D-01 Max= 5.60D-01 Root I= 14 Norm= 8.68D-01 Max= 5.71D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Renormalizing I= 7 Err= 2.94D-06 Renormalizing I= 8 Err= 2.94D-06 Right eigenvalues (eV) at iteration 2 Root 1 = 7.939630330942 Root 2 = 9.455421577672 Root 3 = 13.654603503827 Root 4 = 13.710268542342 Root 5 = 16.539350488266 Root 6 = 16.539350488266 Root 7 = 17.102187682646 Root 8 = 17.102187682646 Root 9 = 19.336594464307 Root 10 = 21.755832967850 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.62D-01 Max= 2.29D-02 Root I= 2 Norm= 2.63D-01 Max= 4.09D-02 Root I= 3 Norm= 2.29D-01 Max= 3.62D-02 Root I= 4 Norm= 2.26D-01 Max= 5.18D-02 Root I= 5 Norm= 1.16D-01 Max= 5.22D-02 Root I= 6 Norm= 1.16D-01 Max= 4.49D-02 Root I= 7 Norm= 1.45D-01 Max= 5.76D-02 Root I= 8 Norm= 1.45D-01 Max= 7.81D-02 Root I= 9 Norm= 3.16D-01 Max= 1.01D-01 Root I= 10 Norm= 2.84D-01 Max= 6.36D-02 Root I= 11 Norm= 7.16D-01 Max= 5.89D-01 Root I= 12 Norm= 7.16D-01 Max= 5.47D-01 Root I= 13 Norm= 7.35D-01 Max= 3.78D-01 Root I= 14 Norm= 7.35D-01 Max= 4.23D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 7.853449514539 Root 2 = 8.675158266817 Root 3 = 13.190420760294 Root 4 = 13.277416106422 Root 5 = 16.373156486007 Root 6 = 16.373156486007 Root 7 = 16.744082215962 Root 8 = 16.744082215962 Root 9 = 18.468355925376 Root 10 = 19.184975623912 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.09D-02 Max= 3.81D-03 Root I= 2 Norm= 5.55D-02 Max= 9.47D-03 Root I= 3 Norm= 7.71D-02 Max= 1.52D-02 Root I= 4 Norm= 7.65D-02 Max= 1.19D-02 Root I= 5 Norm= 2.93D-02 Max= 7.93D-03 Root I= 6 Norm= 2.93D-02 Max= 8.44D-03 Root I= 7 Norm= 3.49D-02 Max= 1.01D-02 Root I= 8 Norm= 3.49D-02 Max= 9.68D-03 Root I= 9 Norm= 1.10D-01 Max= 2.75D-02 Root I= 10 Norm= 2.26D-01 Max= 5.89D-02 Root I= 11 Norm= 6.31D-01 Max= 4.64D-01 Root I= 12 Norm= 6.31D-01 Max= 5.21D-01 Root I= 13 Norm= 6.39D-01 Max= 3.25D-01 Root I= 14 Norm= 6.39D-01 Max= 3.16D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 7.852481022808 Root 2 = 8.644511899825 Root 3 = 13.159333298959 Root 4 = 13.242037585461 Root 5 = 16.365392359527 Root 6 = 16.365392359527 Root 7 = 16.725640363625 Root 8 = 16.725640363625 Root 9 = 18.368235206527 Root 10 = 18.577092630611 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.85D-03 Max= 7.68D-04 Root I= 2 Norm= 1.04D-02 Max= 2.58D-03 Root I= 3 Norm= 1.65D-02 Max= 2.49D-03 Root I= 4 Norm= 1.55D-02 Max= 2.41D-03 Root I= 5 Norm= 5.66D-03 Max= 1.20D-03 Root I= 6 Norm= 5.66D-03 Max= 1.24D-03 Root I= 7 Norm= 7.18D-03 Max= 1.77D-03 Root I= 8 Norm= 7.18D-03 Max= 1.84D-03 Root I= 9 Norm= 3.72D-02 Max= 6.97D-03 Root I= 10 Norm= 5.47D-02 Max= 9.06D-03 Root I= 11 Norm= 6.19D-01 Max= 4.47D-01 Root I= 12 Norm= 6.19D-01 Max= 4.91D-01 Root I= 13 Norm= 6.44D-01 Max= 3.64D-01 Root I= 14 Norm= 6.44D-01 Max= 3.80D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 7.852330392575 Root 2 = 8.642189440235 Root 3 = 13.152880241273 Root 4 = 13.239501465136 Root 5 = 16.362436053183 Root 6 = 16.362436053183 Root 7 = 16.722027555898 Root 8 = 16.722027555898 Root 9 = 18.353411841744 Root 10 = 18.561933316165 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.96D-04 Max= 7.62D-05 Root I= 2 Norm= 1.78D-03 Max= 5.03D-04 Root I= 3 Norm= 3.15D-03 Max= 4.66D-04 Root I= 4 Norm= 2.41D-03 Max= 4.88D-04 Root I= 5 Norm= 1.14D-03 Max= 2.22D-04 Root I= 6 Norm= 1.14D-03 Max= 2.68D-04 Root I= 7 Norm= 1.53D-03 Max= 2.67D-04 Root I= 8 Norm= 1.53D-03 Max= 2.95D-04 Root I= 9 Norm= 8.98D-03 Max= 2.14D-03 Root I= 10 Norm= 1.52D-02 Max= 2.02D-03 Root I= 11 Norm= 6.53D-01 Max= 5.22D-01 Root I= 12 Norm= 6.53D-01 Max= 3.90D-01 Root I= 13 Norm= 6.66D-01 Max= 3.84D-01 Root I= 14 Norm= 6.66D-01 Max= 3.84D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 7.852319202198 Root 2 = 8.642026098846 Root 3 = 13.151964951813 Root 4 = 13.239281336020 Root 5 = 16.362045346413 Root 6 = 16.362045346413 Root 7 = 16.721573070142 Root 8 = 16.721573070142 Root 9 = 18.349948205593 Root 10 = 18.561792850529 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 6.45D-05 Max= 1.09D-05 Root I= 2 Norm= 2.55D-04 Max= 5.18D-05 Root I= 3 Norm= 3.94D-04 Max= 6.82D-05 Root I= 4 Norm= 4.73D-04 Max= 1.04D-04 Root I= 5 Norm= 1.47D-04 Max= 2.21D-05 Root I= 6 Norm= 1.47D-04 Max= 2.20D-05 Root I= 7 Norm= 2.24D-04 Max= 4.07D-05 Root I= 8 Norm= 2.24D-04 Max= 3.79D-05 Root I= 9 Norm= 2.07D-03 Max= 3.05D-04 Root I= 10 Norm= 2.74D-03 Max= 4.54D-04 Root I= 11 Norm= 6.12D-01 Max= 4.24D-01 Root I= 12 Norm= 6.12D-01 Max= 4.16D-01 Root I= 13 Norm= 6.40D-01 Max= 3.79D-01 Root I= 14 Norm= 6.40D-01 Max= 3.69D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 7.852316681829 Root 2 = 8.642022845137 Root 3 = 13.151946212613 Root 4 = 13.239274382856 Root 5 = 16.362049624960 Root 6 = 16.362049624960 Root 7 = 16.721602507647 Root 8 = 16.721602507647 Root 9 = 18.349516300526 Root 10 = 18.561353757092 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 6.32D-06 Max= 1.14D-06 Root I= 2 Norm= 4.43D-05 Max= 7.46D-06 Root I= 3 Norm= 6.76D-05 Max= 1.14D-05 Root I= 4 Norm= 8.34D-05 Max= 1.78D-05 Root I= 5 Norm= 1.56D-05 Max= 2.42D-06 Root I= 6 Norm= 1.56D-05 Max= 2.74D-06 Root I= 7 Norm= 2.09D-05 Max= 3.65D-06 Root I= 8 Norm= 2.09D-05 Max= 3.42D-06 Root I= 9 Norm= 4.29D-04 Max= 7.48D-05 Root I= 10 Norm= 6.47D-04 Max= 1.06D-04 Root I= 11 Norm= 6.74D-01 Max= 5.54D-01 Root I= 12 Norm= 6.74D-01 Max= 4.00D-01 Root I= 13 Norm= 7.52D-01 Max= 3.81D-01 Root I= 14 Norm= 7.52D-01 Max= 4.32D-01 New vectors created: 13 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 107, NOld= 94, NNew= 13 Right eigenvalues (eV) at iteration 8 Root 1 = 7.852316651418 Root 2 = 8.642025102454 Root 3 = 13.151951925899 Root 4 = 13.239275407717 Root 5 = 16.362049356685 Root 6 = 16.362049356685 Root 7 = 16.721601558619 Root 8 = 16.721601558619 Root 9 = 18.349499262981 Root 10 = 18.561307485583 Norms of the Right Residuals Root I= 1 Norm= 6.04D-06 Max= 9.90D-07 Root I= 2 Norm= 5.92D-06 Max= 9.36D-07 Root I= 3 Norm= 8.17D-06 Max= 1.10D-06 Root I= 4 Norm= 1.32D-05 Max= 1.93D-06 Root I= 5 Norm= 2.05D-06 Max= 3.16D-07 Root I= 6 Norm= 2.04D-06 Max= 3.35D-07 Root I= 7 Norm= 1.99D-06 Max= 3.27D-07 Root I= 8 Norm= 1.99D-06 Max= 2.60D-07 Root I= 9 Norm= 9.68D-05 Max= 2.15D-05 Root I= 10 Norm= 8.79D-05 Max= 1.39D-05 New vectors created: 8 Right Eigenvector. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 107, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 7.852316621411 Root 2 = 8.642024707624 Root 3 = 13.151952745595 Root 4 = 13.239276996613 Root 5 = 16.362049290227 Root 6 = 16.362049290558 Root 7 = 16.721601641761 Root 8 = 16.721601641761 Root 9 = 18.349502551954 Root 10 = 18.561294657354 Norms of the Right Residuals Root I= 1 Norm= 5.94D-06 Max= 8.68D-07 Root I= 2 Norm= 3.28D-06 Max= 5.31D-07 Root I= 3 Norm= 9.32D-07 Max= 1.88D-07 Root I= 4 Norm= 1.67D-06 Max= 2.37D-07 Root I= 5 Norm= 5.73D-07 Max= 1.11D-07 Root I= 6 Norm= 6.02D-07 Max= 8.15D-08 Root I= 7 Norm= 3.63D-07 Max= 5.84D-08 Root I= 8 Norm= 3.22D-07 Max= 4.09D-08 Root I= 9 Norm= 2.16D-05 Max= 4.30D-06 Root I= 10 Norm= 1.10D-05 Max= 1.72D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 115, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 7.852316642344 Root 2 = 8.642024434553 Root 3 = 13.151952749946 Root 4 = 13.239277270405 Root 5 = 16.362049227294 Root 6 = 16.362049231668 Root 7 = 16.721601674223 Root 8 = 16.721601674223 Root 9 = 18.349502630635 Root 10 = 18.561293659358 Norms of the Right Residuals Root I= 1 Norm= 5.89D-06 Max= 8.83D-07 Root I= 2 Norm= 3.13D-06 Max= 5.97D-07 Root I= 3 Norm= 4.81D-07 Max= 8.69D-08 Root I= 4 Norm= 1.45D-06 Max= 2.70D-07 Root I= 5 Norm= 1.54D-07 Max= 2.15D-08 Root I= 6 Norm= 2.49D-07 Max= 3.23D-08 Root I= 7 Norm= 1.60D-07 Max= 2.77D-08 Root I= 8 Norm= 1.43D-07 Max= 2.18D-08 Root I= 9 Norm= 4.56D-06 Max= 6.79D-07 Root I= 10 Norm= 1.12D-06 Max= 2.26D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 125, NOld= 121, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 7.852316642344 Root 2 = 8.642024434553 Root 3 = 13.151952749946 Root 4 = 13.239277270405 Root 5 = 16.362049221356 Root 6 = 16.362049223305 Root 7 = 16.721601677647 Root 8 = 16.721601678476 Root 9 = 18.349502630635 Root 10 = 18.561293659358 Norms of the Right Residuals Root I= 1 Norm= 5.89D-06 Max= 8.83D-07 Root I= 2 Norm= 3.13D-06 Max= 5.97D-07 Root I= 3 Norm= 4.81D-07 Max= 8.69D-08 Root I= 4 Norm= 1.45D-06 Max= 2.70D-07 Root I= 5 Norm= 1.51D-07 Max= 2.84D-08 Root I= 6 Norm= 1.89D-07 Max= 2.41D-08 Root I= 7 Norm= 2.02D-07 Max= 3.43D-08 Root I= 8 Norm= 1.92D-07 Max= 3.22D-08 Root I= 9 Norm= 4.56D-06 Max= 6.79D-07 Root I= 10 Norm= 1.12D-06 Max= 2.26D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 128, NOld= 125, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 7.852316642344 Root 2 = 8.642024434553 Root 3 = 13.151952749946 Root 4 = 13.239277270405 Root 5 = 16.362049221253 Root 6 = 16.362049221743 Root 7 = 16.721601677736 Root 8 = 16.721601678734 Root 9 = 18.349502630635 Root 10 = 18.561293659358 Norms of the Right Residuals Root I= 1 Norm= 5.89D-06 Max= 8.83D-07 Root I= 2 Norm= 3.13D-06 Max= 5.97D-07 Root I= 3 Norm= 4.81D-07 Max= 8.69D-08 Root I= 4 Norm= 1.45D-06 Max= 2.70D-07 Root I= 5 Norm= 2.00D-07 Max= 3.73D-08 Root I= 6 Norm= 2.07D-07 Max= 2.49D-08 Root I= 7 Norm= 1.51D-07 Max= 2.46D-08 Root I= 8 Norm= 1.51D-07 Max= 2.09D-08 Root I= 9 Norm= 4.56D-06 Max= 6.79D-07 Root I= 10 Norm= 1.12D-06 Max= 2.26D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 130, NOld= 128, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 7.852316642344 Root 2 = 8.642024434553 Root 3 = 13.151952749946 Root 4 = 13.239277270405 Root 5 = 16.362049220980 Root 6 = 16.362049221983 Root 7 = 16.721601677736 Root 8 = 16.721601678735 Root 9 = 18.349502630635 Root 10 = 18.561293659357 Norms of the Right Residuals Root I= 1 Norm= 5.89D-06 Max= 8.83D-07 Root I= 2 Norm= 3.13D-06 Max= 5.97D-07 Root I= 3 Norm= 4.81D-07 Max= 8.69D-08 Root I= 4 Norm= 1.45D-06 Max= 2.70D-07 Root I= 5 Norm= 1.30D-07 Max= 2.22D-08 Root I= 6 Norm= 1.37D-07 Max= 1.99D-08 Root I= 7 Norm= 1.51D-07 Max= 2.46D-08 Root I= 8 Norm= 1.51D-07 Max= 2.09D-08 Root I= 9 Norm= 4.56D-06 Max= 6.79D-07 Root I= 10 Norm= 1.12D-06 Max= 2.26D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.288567339412 7.852316642344 157.895043194530 2 0.317588568037 8.642024434553 143.466601466983 3 0.483325391218 13.151952749946 94.270554266182 4 0.486534508435 13.239277270405 93.648758168360 5 0.601294270989 16.362049220980 75.775464226706 6 0.601294271025 16.362049221983 75.775464222065 7 0.614507581219 16.721601677736 74.146119451632 8 0.614507581256 16.721601678735 74.146119447202 9 0.674331843052 18.349502630635 67.568146144191 10 0.682115020483 18.561293659357 66.797169323106 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 7.8523 eV 157.90 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.675697 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.675697 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 -0.161032 1 1 1 1 7 1 2 1 -0.161032 ---------------------------------------------- Excited State 2: Singlet-A 8.6420 eV 143.47 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.170482 1 1 7 1 0.150727 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.170482 1 1 7 1 0.150727 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.917597 1 1 1 1 2 1 4 1 -0.136573 1 1 1 1 4 1 2 1 -0.136573 ---------------------------------------------- Excited State 3: Singlet-A 13.1520 eV 94.27 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.549435 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.549435 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.424802 1 1 1 1 3 1 2 1 0.424802 ---------------------------------------------- Excited State 4: Singlet-A 13.2393 eV 93.65 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.589276 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.589276 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.291446 1 1 1 1 2 1 4 1 -0.288431 1 1 1 1 4 1 2 1 -0.288431 1 1 1 1 4 1 4 1 -0.178087 ---------------------------------------------- Excited State 5: Singlet-A 16.3620 eV 75.78 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.441093 1 1 6 1 -0.465451 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.441093 1 1 6 1 -0.465451 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 0.279847 1 1 1 1 9 1 2 1 0.279847 ---------------------------------------------- Excited State 6: Singlet-A 16.3620 eV 75.78 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.427778 1 1 6 1 -0.477717 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.427778 1 1 6 1 -0.477717 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.282166 1 1 1 1 8 1 2 1 0.282166 ---------------------------------------------- Excited State 7: Singlet-A 16.7216 eV 74.15 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.187650 1 1 9 1 0.413884 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.187650 1 1 9 1 0.413884 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.510456 1 1 1 1 2 1 6 1 -0.127789 1 1 1 1 4 1 5 1 -0.111694 1 1 1 1 5 1 2 1 -0.510456 1 1 1 1 5 1 4 1 -0.111694 1 1 1 1 6 1 2 1 -0.127789 ---------------------------------------------- Excited State 8: Singlet-A 16.7216 eV 74.15 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.139224 1 1 9 1 -0.432585 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.139224 1 1 9 1 -0.432585 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.292085 1 1 1 1 2 1 6 1 0.437700 1 1 1 1 5 1 2 1 0.292085 1 1 1 1 6 1 2 1 0.437700 ---------------------------------------------- Excited State 9: Singlet-A 18.3495 eV 67.57 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.115712 1 1 7 1 -0.617197 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.115712 1 1 7 1 -0.617197 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.221214 1 1 1 1 2 1 4 1 0.201252 1 1 1 1 2 1 10 1 0.155515 1 1 1 1 4 1 2 1 0.201252 1 1 1 1 4 1 4 1 0.131542 1 1 1 1 10 1 2 1 0.155515 ---------------------------------------------- Excited State 10: Singlet-A 18.5613 eV 66.80 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.396119 1 1 10 1 -0.126770 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.396119 1 1 10 1 -0.126770 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.467183 1 1 1 1 2 1 7 1 0.265149 1 1 1 1 3 1 2 1 -0.467183 1 1 1 1 3 1 4 1 -0.117084 1 1 1 1 4 1 3 1 -0.117084 1 1 1 1 4 1 7 1 0.135046 1 1 1 1 7 1 2 1 0.265149 1 1 1 1 7 1 4 1 0.135046 Total Energy, E(EOM-CCSD) = -0.334389130456 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:48:40 2020, MaxMem= 33554432 cpu: 7.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 33 4.062911 Leave Link 108 at Fri Dec 4 12:48:40 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.150000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.150000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 216.9627259 216.9627259 Leave Link 202 at Fri Dec 4 12:48:40 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2461289342 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:48:40 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.62D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:48:41 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:48:41 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:48:41 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.998264233589514 Leave Link 401 at Fri Dec 4 12:48:41 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071821. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.907236342916221 DIIS: error= 1.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.907236342916221 IErMin= 1 ErrMin= 1.23D-03 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 8.82D-06 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.713 Goal= None Shift= 0.000 GapD= 1.713 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.49D-05 MaxDP=1.48D-03 OVMax= 2.94D-03 Cycle 2 Pass 1 IDiag 1: E=-0.907253516112017 Delta-E= -0.000017173196 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.907253516112017 IErMin= 2 ErrMin= 1.90D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 8.82D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: -0.156D+00 0.116D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.156D+00 0.116D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=4.73D-04 DE=-1.72D-05 OVMax= 7.84D-04 Cycle 3 Pass 1 IDiag 1: E=-0.907254347347436 Delta-E= -0.000000831235 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.907254347347436 IErMin= 3 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-01-0.247D+00 0.122D+01 Coeff: 0.259D-01-0.247D+00 0.122D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=1.04D-04 DE=-8.31D-07 OVMax= 1.16D-04 Cycle 4 Pass 1 IDiag 1: E=-0.907254362248532 Delta-E= -0.000000014901 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.907254362248532 IErMin= 4 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 4.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-02 0.302D-01-0.196D+00 0.117D+01 Coeff: -0.279D-02 0.302D-01-0.196D+00 0.117D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=9.39D-06 DE=-1.49D-08 OVMax= 7.09D-06 Cycle 5 Pass 1 IDiag 1: E=-0.907254362311459 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 5.31D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.907254362311459 IErMin= 5 ErrMin= 5.31D-08 ErrMax= 5.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-14 BMatP= 2.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.274D-02 0.186D-01-0.133D+00 0.112D+01 Coeff: 0.239D-03-0.274D-02 0.186D-01-0.133D+00 0.112D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=2.79D-07 DE=-6.29D-11 OVMax= 2.25D-07 Cycle 6 Pass 1 IDiag 1: E=-0.907254362311541 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.41D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.907254362311541 IErMin= 6 ErrMin= 5.41D-09 ErrMax= 5.41D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-16 BMatP= 3.47D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-04 0.348D-03-0.242D-02 0.185D-01-0.193D+00 0.118D+01 Coeff: -0.299D-04 0.348D-03-0.242D-02 0.185D-01-0.193D+00 0.118D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=9.33D-10 MaxDP=1.21D-08 DE=-8.13D-14 OVMax= 2.21D-08 SCF Done: E(RHF) = -0.907254362312 A.U. after 6 cycles NFock= 6 Conv=0.93D-09 -V/T= 2.3782 KE= 6.582914857937D-01 PE=-2.211217007034D+00 EE= 3.995422247008D-01 Leave Link 502 at Fri Dec 4 12:48:43 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12451120D+02 Leave Link 801 at Fri Dec 4 12:48:43 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 6.255886436448781 Root 2 : 12.177368750358860 Root 3 : 13.112396150366570 Root 4 : 15.616683568943430 Root 5 : 15.616683568943490 Root 6 : 16.232111624006860 Root 7 : 18.629410423485060 Root 8 : 18.629410423485110 Root 9 : 24.717564455915570 Root 10 : 33.497321878751480 Root 11 : 35.273298282861870 Root 12 : 49.122741959071210 Root 13 : 50.662937690032380 Root 14 : 50.662937690032780 Root 15 : 52.113494250118840 Root 16 : 52.113494250119070 Root 17 : 54.462392369182600 Root 18 : 54.684187704736490 Root 19 : 54.684187704736680 Root 20 : 56.748912170467560 Root 21 : 56.748912170467780 Root 22 : 57.162932834930500 Root 23 : 57.608248247568230 Root 24 : 57.608248247568420 Root 25 : 61.892518146203720 Root 26 : 61.892518146203750 Root 27 : 75.376354909410840 Root 28 : 84.200123980427750 Root 29 : 84.812983762466860 Root 30 : 117.031988778572600 Root 31 : 119.907789130297800 Root 32 : 119.907789130301200 Root 33 : 121.774144993411500 Root 34 : 121.774144993413400 Root 35 : 129.127731366713700 Root 36 : 162.573855220033600 Root 37 : 162.770439895726500 Root 38 : 162.770439895726700 Root 39 : 163.207785693224900 Root 40 : 163.207785693225200 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. DSYEVD-2 returned Info= 2111 IAlg= 4 N= 63 NDim= 63 NE2= 384222 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.262553830049353 Root 5 not converged, maximum delta is 0.262553830049353 Root 6 has converged. Root 7 not converged, maximum delta is 0.162954966286211 Root 8 not converged, maximum delta is 0.162954966286211 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.255845935990831 Change is -0.000040500457949 Root 2 : 12.177327493689660 Change is -0.000041256669200 Root 3 : 13.112337570217440 Change is -0.000058580149136 Root 4 : 15.616671340460460 Change is -0.000012228482966 Root 5 : 15.616671340460740 Change is -0.000012228482749 Root 6 : 16.232093236609880 Change is -0.000018387396987 Root 7 : 18.629400424069900 Change is -0.000009999415156 Root 8 : 18.629400424070010 Change is -0.000009999415105 Root 9 : 24.717545451811280 Change is -0.000019004104287 Root 10 : 33.497199954308220 Change is -0.000121924443256 Root 11 : 35.273183135422930 Change is -0.000115147438928 Root 12 : 49.122649734980460 Change is -0.000092224090742 Root 13 : 50.662878774033080 Change is -0.000058915999300 Root 14 : 50.662878774033490 Change is -0.000058915999294 Root 15 : 52.113396661093330 Change is -0.000097589025509 Root 16 : 52.113396661093590 Change is -0.000097589025478 Root 17 : 54.462306538224570 Change is -0.000085830958030 Root 18 : 54.684074076880980 Change is -0.000113627855517 Root 19 : 54.684074076881250 Change is -0.000113627855432 Root 20 : 56.748786781811100 Change is -0.000125388656461 Root 21 : 56.748786781811340 Change is -0.000125388656437 Root 22 : 57.162836455951170 Change is -0.000096378979336 Root 23 : 57.608082653909070 Change is -0.000165593659159 Root 24 : 57.608082653909470 Change is -0.000165593658953 Root 25 : 61.892351042285770 Change is -0.000167103917951 Root 26 : 61.892351042285820 Change is -0.000167103917927 Root 27 : 75.376143588284420 Change is -0.000211321126422 Root 28 : 84.199472354278900 Change is -0.000651626148860 Root 29 : 84.812345152847500 Change is -0.000638609619352 Root 30 : 117.031547010077700 Change is -0.000441768494902 Root 31 : 119.907335031771800 Change is -0.000454098525984 Root 32 : 119.907335031775000 Change is -0.000454098526153 Root 33 : 121.773682611950000 Change is -0.000462381461577 Root 34 : 121.773682611951900 Change is -0.000462381461577 Root 35 : 129.127276584307400 Change is -0.000454782406339 Root 36 : 162.573837744446200 Change is -0.000017475587389 Root 37 : 162.770438819004400 Change is -0.000001076722066 Root 38 : 162.770438819004700 Change is -0.000001076721969 Root 39 : 163.207783529479500 Change is -0.000002163745378 Root 40 : 163.207783529479700 Change is -0.000002163745523 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 2.9494 8.6992 1.3333 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1849 0.0342 0.0110 4 1.2923 0.7666 0.0000 2.2577 0.8638 5 -0.7666 1.2923 0.0000 2.2577 0.8638 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.4046 0.1637 0.0992 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.2812 0.0791 0.2293 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0976 0.0095 0.0132 4 -0.5154 -0.3057 0.0000 0.3591 0.4172 5 0.3057 -0.5154 0.0000 0.3591 0.4172 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3499 0.1224 0.0898 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.6211 -1.0471 0.0000 5 1.0471 0.6211 0.0000 6 0.0000 0.0000 0.0000 7 -0.0611 0.9590 0.0000 8 -0.9590 -0.0611 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1426 0.0000 0.0000 0.0000 2 -0.9061 -0.9061 -0.7087 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.3966 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 -1.0471 -0.6211 5 0.0000 0.0000 0.0000 0.0000 0.6211 -1.0471 6 -0.1390 -0.1390 2.3017 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 1.4758 0.0941 8 0.0000 0.0000 0.0000 0.0000 -0.0941 1.4758 9 0.0000 0.0000 -1.4215 0.0000 0.0000 0.0000 10 0.0502 0.0502 0.4520 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 -567.6116 567.6106 0.0000 -0.0003 5 567.6106 -567.6116 0.0000 -0.0003 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8295 0.8295 0.5530 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0181 -0.0181 -0.0120 4 -0.6661 -0.2344 0.0000 0.9005 0.6003 5 -0.2344 -0.6661 0.0000 0.9005 0.6003 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.1416 0.1416 0.0944 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 6.2558 eV 198.19 nm f=1.3333 =0.000 1 -> 2 0.70083 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.1773 eV 101.82 nm f=0.0000 =0.000 1 -> 3 0.70660 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 13.1123 eV 94.56 nm f=0.0110 =0.000 1 -> 4 0.70073 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.6167 eV 79.39 nm f=0.8638 =0.000 1 -> 5 0.70695 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.6167 eV 79.39 nm f=0.8638 =0.000 1 -> 6 0.70695 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 16.2321 eV 76.38 nm f=0.0000 =0.000 1 -> 7 0.70624 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 18.6294 eV 66.55 nm f=0.0000 =0.000 1 -> 8 0.47048 1 -> 9 0.52772 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 18.6294 eV 66.55 nm f=0.0000 =0.000 1 -> 8 -0.52772 1 -> 9 0.47048 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 24.7175 eV 50.16 nm f=0.0992 =0.000 1 -> 10 0.70557 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.4972 eV 37.01 nm f=0.0000 =0.000 1 -> 11 0.70641 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.323745138708 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:48:49 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12451120D+02 Leave Link 801 at Fri Dec 4 12:48:49 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275921 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.6745619895D-01 E2= -0.5802183845D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1033177719D+01 E2 = -0.5802183845D-01 EUMP2 = -0.96527620076320D+00 Leave Link 804 at Fri Dec 4 12:48:50 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.39139327D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.3791891D-01 conv= 1.00D-06. RLE energy= -0.0841935519 E3= -0.22044877D-01 EUMP3= -0.98732107771D+00 E4(DQ)= -0.12365205D-01 UMP4(DQ)= -0.99968628256D+00 E4(SDQ)= -0.15126550D-01 UMP4(SDQ)= -0.10024476278D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.76058253E-01 E(Corr)= -0.98331261569 NORM(A)= 0.10942242D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.1624355D-02 conv= 1.00D-06. RLE energy= -0.1110339239 DE(Corr)= -0.95361840E-01 E(CORR)= -1.0026162022 Delta=-1.93D-02 NORM(A)= 0.11770070D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5234381D-02 conv= 1.00D-06. RLE energy= -0.1052210708 DE(Corr)= -0.10800105 E(CORR)= -1.0152554101 Delta=-1.26D-02 NORM(A)= 0.11601636D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.4291046D-03 conv= 1.00D-06. RLE energy= -0.1076280119 DE(Corr)= -0.10624358 E(CORR)= -1.0134979471 Delta= 1.76D-03 NORM(A)= 0.11685849D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6328061D-03 conv= 1.00D-06. RLE energy= -0.1070963501 DE(Corr)= -0.10738540 E(CORR)= -1.0146397623 Delta=-1.14D-03 NORM(A)= 0.11666736D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9876448D-04 conv= 1.00D-06. RLE energy= -0.1071489400 DE(Corr)= -0.10712459 E(CORR)= -1.0143789520 Delta= 2.61D-04 NORM(A)= 0.11668676D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5078889D-05 conv= 1.00D-06. RLE energy= -0.1071565615 DE(Corr)= -0.10715334 E(CORR)= -1.0144077042 Delta=-2.88D-05 NORM(A)= 0.11668911D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.5115153D-06 conv= 1.00D-06. RLE energy= -0.1071562430 DE(Corr)= -0.10715643 E(CORR)= -1.0144107903 Delta=-3.09D-06 NORM(A)= 0.11668897D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.5520996D-07 conv= 1.00D-06. RLE energy= -0.1071564127 DE(Corr)= -0.10715633 E(CORR)= -1.0144106962 Delta= 9.41D-08 NORM(A)= 0.11668902D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3660697D-07 conv= 1.00D-06. RLE energy= -0.1071564247 DE(Corr)= -0.10715641 E(CORR)= -1.0144107759 Delta=-7.97D-08 NORM(A)= 0.11668903D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4925099D-08 conv= 1.00D-06. RLE energy= -0.1071564218 DE(Corr)= -0.10715642 E(CORR)= -1.0144107855 Delta=-9.65D-09 NORM(A)= 0.11668902D+01 CI/CC converged in 11 iterations to DelEn=-9.65D-09 Conv= 1.00D-08 ErrA1= 2.49D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.542928D+00 ABAB 1 1 2 4 -0.140810D+00 ABAB 1 1 4 2 -0.140810D+00 Largest amplitude= 5.43D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.325010091949 Root 2 = 14.884251472812 Root 3 = 16.130571780695 Root 4 = 18.374385106203 Root 5 = 18.374385106203 Root 6 = 19.060454698671 Root 7 = 21.460924437241 Root 8 = 21.460924437241 Root 9 = 27.591134102771 Root 10 = 36.458016311634 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.49D-01 Max= 1.20D-01 Root I= 2 Norm= 3.61D-01 Max= 1.13D-01 Root I= 3 Norm= 4.61D-01 Max= 1.19D-01 Root I= 4 Norm= 3.52D-01 Max= 1.40D-01 Root I= 5 Norm= 3.52D-01 Max= 1.39D-01 Root I= 6 Norm= 3.90D-01 Max= 1.49D-01 Root I= 7 Norm= 3.57D-01 Max= 1.41D-01 Root I= 8 Norm= 3.57D-01 Max= 1.41D-01 Root I= 9 Norm= 3.78D-01 Max= 1.36D-01 Root I= 10 Norm= 5.47D-01 Max= 1.53D-01 Root I= 11 Norm= 8.20D-01 Max= 6.42D-01 Root I= 12 Norm= 8.20D-01 Max= 7.39D-01 Root I= 13 Norm= 8.66D-01 Max= 7.88D-01 Root I= 14 Norm= 8.66D-01 Max= 7.88D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 7.939872669058 Root 2 = 9.354907669537 Root 3 = 13.660574061319 Root 4 = 13.848400979672 Root 5 = 16.546874331756 Root 6 = 16.546874331756 Root 7 = 16.999814643416 Root 8 = 16.999814643416 Root 9 = 19.006240203146 Root 10 = 21.375676335843 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.63D-01 Max= 2.31D-02 Root I= 2 Norm= 2.66D-01 Max= 4.05D-02 Root I= 3 Norm= 2.31D-01 Max= 5.34D-02 Root I= 4 Norm= 2.53D-01 Max= 5.40D-02 Root I= 5 Norm= 1.09D-01 Max= 4.65D-02 Root I= 6 Norm= 1.09D-01 Max= 4.18D-02 Root I= 7 Norm= 1.28D-01 Max= 6.51D-02 Root I= 8 Norm= 1.28D-01 Max= 5.93D-02 Root I= 9 Norm= 2.98D-01 Max= 8.96D-02 Root I= 10 Norm= 2.87D-01 Max= 7.42D-02 Root I= 11 Norm= 6.67D-01 Max= 5.27D-01 Root I= 12 Norm= 6.67D-01 Max= 5.53D-01 Root I= 13 Norm= 6.63D-01 Max= 3.68D-01 Root I= 14 Norm= 6.63D-01 Max= 3.81D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 7.852083187816 Root 2 = 8.578793698249 Root 3 = 13.134944787743 Root 4 = 13.288293526189 Root 5 = 16.373085576128 Root 6 = 16.373085576128 Root 7 = 16.656618590396 Root 8 = 16.656618590396 Root 9 = 18.306065224672 Root 10 = 19.158401001446 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.03D-02 Max= 4.02D-03 Root I= 2 Norm= 5.45D-02 Max= 9.27D-03 Root I= 3 Norm= 7.78D-02 Max= 1.47D-02 Root I= 4 Norm= 8.93D-02 Max= 1.59D-02 Root I= 5 Norm= 3.12D-02 Max= 8.36D-03 Root I= 6 Norm= 3.12D-02 Max= 8.75D-03 Root I= 7 Norm= 3.41D-02 Max= 9.97D-03 Root I= 8 Norm= 3.41D-02 Max= 1.02D-02 Root I= 9 Norm= 9.55D-02 Max= 2.38D-02 Root I= 10 Norm= 2.26D-01 Max= 5.70D-02 Root I= 11 Norm= 6.66D-01 Max= 4.78D-01 Root I= 12 Norm= 6.66D-01 Max= 4.81D-01 Root I= 13 Norm= 6.37D-01 Max= 2.89D-01 Root I= 14 Norm= 6.37D-01 Max= 2.94D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 7.851353662386 Root 2 = 8.547028937476 Root 3 = 13.102094279860 Root 4 = 13.229980908070 Root 5 = 16.364339689829 Root 6 = 16.364339689829 Root 7 = 16.637887208569 Root 8 = 16.637887208569 Root 9 = 18.224860482570 Root 10 = 18.536881755708 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.79D-03 Max= 7.68D-04 Root I= 2 Norm= 1.03D-02 Max= 2.67D-03 Root I= 3 Norm= 1.70D-02 Max= 2.37D-03 Root I= 4 Norm= 1.91D-02 Max= 3.17D-03 Root I= 5 Norm= 5.78D-03 Max= 1.28D-03 Root I= 6 Norm= 5.78D-03 Max= 1.22D-03 Root I= 7 Norm= 7.18D-03 Max= 2.29D-03 Root I= 8 Norm= 7.18D-03 Max= 2.20D-03 Root I= 9 Norm= 3.18D-02 Max= 6.13D-03 Root I= 10 Norm= 5.61D-02 Max= 9.49D-03 Root I= 11 Norm= 6.16D-01 Max= 4.71D-01 Root I= 12 Norm= 6.16D-01 Max= 4.38D-01 Root I= 13 Norm= 6.53D-01 Max= 3.13D-01 Root I= 14 Norm= 6.53D-01 Max= 3.24D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 7.851303766276 Root 2 = 8.544601675006 Root 3 = 13.095598521806 Root 4 = 13.226048919164 Root 5 = 16.361105564750 Root 6 = 16.361105564750 Root 7 = 16.634211914199 Root 8 = 16.634211914199 Root 9 = 18.212942175797 Root 10 = 18.518331171207 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.45D-04 Max= 7.73D-05 Root I= 2 Norm= 1.67D-03 Max= 5.16D-04 Root I= 3 Norm= 2.98D-03 Max= 5.59D-04 Root I= 4 Norm= 2.95D-03 Max= 6.79D-04 Root I= 5 Norm= 1.29D-03 Max= 2.66D-04 Root I= 6 Norm= 1.29D-03 Max= 3.17D-04 Root I= 7 Norm= 1.55D-03 Max= 2.91D-04 Root I= 8 Norm= 1.55D-03 Max= 2.95D-04 Root I= 9 Norm= 7.35D-03 Max= 1.82D-03 Root I= 10 Norm= 1.34D-02 Max= 2.41D-03 Root I= 11 Norm= 7.26D-01 Max= 5.43D-01 Root I= 12 Norm= 7.26D-01 Max= 5.63D-01 Root I= 13 Norm= 6.96D-01 Max= 3.41D-01 Root I= 14 Norm= 6.96D-01 Max= 3.84D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 7.851301949189 Root 2 = 8.544511794729 Root 3 = 13.094481466096 Root 4 = 13.225461563256 Root 5 = 16.360724745335 Root 6 = 16.360724745335 Root 7 = 16.633796831936 Root 8 = 16.633796831936 Root 9 = 18.210169108698 Root 10 = 18.518451491278 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.51D-05 Max= 1.09D-05 Root I= 2 Norm= 2.39D-04 Max= 4.88D-05 Root I= 3 Norm= 4.36D-04 Max= 1.00D-04 Root I= 4 Norm= 6.10D-04 Max= 1.51D-04 Root I= 5 Norm= 1.47D-04 Max= 2.02D-05 Root I= 6 Norm= 1.47D-04 Max= 2.03D-05 Root I= 7 Norm= 2.26D-04 Max= 3.77D-05 Root I= 8 Norm= 2.26D-04 Max= 3.73D-05 Root I= 9 Norm= 1.73D-03 Max= 2.97D-04 Root I= 10 Norm= 2.73D-03 Max= 6.83D-04 Root I= 11 Norm= 6.13D-01 Max= 5.02D-01 Root I= 12 Norm= 6.13D-01 Max= 5.01D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 7.851299826502 Root 2 = 8.544502951150 Root 3 = 13.094466386795 Root 4 = 13.225416051867 Root 5 = 16.360730683890 Root 6 = 16.360730683890 Root 7 = 16.633827157077 Root 8 = 16.633827157077 Root 9 = 18.209832722863 Root 10 = 18.517962304403 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.06D-06 Max= 9.14D-07 Root I= 2 Norm= 3.23D-05 Max= 7.01D-06 Root I= 3 Norm= 6.69D-05 Max= 9.77D-06 Root I= 4 Norm= 1.09D-04 Max= 2.63D-05 Root I= 5 Norm= 1.34D-05 Max= 2.02D-06 Root I= 6 Norm= 1.34D-05 Max= 2.08D-06 Root I= 7 Norm= 2.51D-05 Max= 5.03D-06 Root I= 8 Norm= 2.51D-05 Max= 4.54D-06 Root I= 9 Norm= 3.55D-04 Max= 6.28D-05 Root I= 10 Norm= 5.40D-04 Max= 9.68D-05 Root I= 11 Norm= 6.15D-01 Max= 4.24D-01 Root I= 12 Norm= 6.15D-01 Max= 3.91D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 103, NOld= 92, NNew= 11 Right eigenvalues (eV) at iteration 8 Root 1 = 7.851299818697 Root 2 = 8.544504755511 Root 3 = 13.094472438879 Root 4 = 13.225410430107 Root 5 = 16.360730661883 Root 6 = 16.360730661883 Root 7 = 16.633827143442 Root 8 = 16.633827143442 Root 9 = 18.209825938677 Root 10 = 18.517896239932 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.08D-06 Max= 9.59D-07 Root I= 2 Norm= 4.19D-06 Max= 1.02D-06 Root I= 3 Norm= 7.09D-06 Max= 1.15D-06 Root I= 4 Norm= 1.77D-05 Max= 3.50D-06 Root I= 5 Norm= 1.75D-06 Max= 2.66D-07 Root I= 6 Norm= 1.75D-06 Max= 2.87D-07 Root I= 7 Norm= 2.75D-06 Max= 4.15D-07 Root I= 8 Norm= 2.75D-06 Max= 3.85D-07 Root I= 9 Norm= 7.76D-05 Max= 2.01D-05 Root I= 10 Norm= 5.86D-05 Max= 8.46D-06 Root I= 11 Norm= 6.19D-01 Max= 4.94D-01 Root I= 12 Norm= 6.19D-01 Max= 5.09D-01 New vectors created: 10 Right Eigenvector. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 113, NOld= 103, NNew= 10 Right eigenvalues (eV) at iteration 9 Root 1 = 7.851299830211 Root 2 = 8.544504211301 Root 3 = 13.094472980709 Root 4 = 13.225410513874 Root 5 = 16.360730595100 Root 6 = 16.360730597968 Root 7 = 16.633827452560 Root 8 = 16.633827453779 Root 9 = 18.209829248534 Root 10 = 18.517889218417 Norms of the Right Residuals Root I= 1 Norm= 6.03D-06 Max= 9.30D-07 Root I= 2 Norm= 1.82D-06 Max= 3.48D-07 Root I= 3 Norm= 8.85D-07 Max= 1.24D-07 Root I= 4 Norm= 2.19D-06 Max= 3.30D-07 Root I= 5 Norm= 3.80D-07 Max= 6.05D-08 Root I= 6 Norm= 4.36D-07 Max= 6.69D-08 Root I= 7 Norm= 5.68D-07 Max= 8.87D-08 Root I= 8 Norm= 5.69D-07 Max= 1.12D-07 Root I= 9 Norm= 1.32D-05 Max= 2.28D-06 Root I= 10 Norm= 8.19D-06 Max= 1.22D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 113, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 7.851299870197 Root 2 = 8.544504399659 Root 3 = 13.094473034660 Root 4 = 13.225410781892 Root 5 = 16.360730578097 Root 6 = 16.360730579026 Root 7 = 16.633827507724 Root 8 = 16.633827509642 Root 9 = 18.209829069426 Root 10 = 18.517887809892 Norms of the Right Residuals Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 Root I= 5 Norm= 1.40D-07 Max= 2.47D-08 Root I= 6 Norm= 1.68D-07 Max= 2.76D-08 Root I= 7 Norm= 2.23D-07 Max= 2.38D-08 Root I= 8 Norm= 1.84D-07 Max= 2.78D-08 Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 119, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 7.851299870198 Root 2 = 8.544504399659 Root 3 = 13.094473034660 Root 4 = 13.225410781893 Root 5 = 16.360730575715 Root 6 = 16.360730576020 Root 7 = 16.633827509989 Root 8 = 16.633827511376 Root 9 = 18.209829069426 Root 10 = 18.517887809892 Norms of the Right Residuals Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 Root I= 5 Norm= 1.54D-07 Max= 2.51D-08 Root I= 6 Norm= 1.70D-07 Max= 3.39D-08 Root I= 7 Norm= 1.82D-07 Max= 3.20D-08 Root I= 8 Norm= 1.61D-07 Max= 2.62D-08 Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 126, NOld= 123, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 7.851299870197 Root 2 = 8.544504399659 Root 3 = 13.094473034660 Root 4 = 13.225410781892 Root 5 = 16.360730574816 Root 6 = 16.360730575678 Root 7 = 16.633827511084 Root 8 = 16.633827511553 Root 9 = 18.209829069426 Root 10 = 18.517887809892 Norms of the Right Residuals Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 Root I= 5 Norm= 1.17D-07 Max= 2.00D-08 Root I= 6 Norm= 1.34D-07 Max= 2.52D-08 Root I= 7 Norm= 1.68D-07 Max= 2.18D-08 Root I= 8 Norm= 1.62D-07 Max= 2.98D-08 Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 128, NOld= 126, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 7.851299870197 Root 2 = 8.544504399659 Root 3 = 13.094473034661 Root 4 = 13.225410781892 Root 5 = 16.360730574816 Root 6 = 16.360730575678 Root 7 = 16.633827511703 Root 8 = 16.633827511971 Root 9 = 18.209829069426 Root 10 = 18.517887809892 Norms of the Right Residuals Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 Root I= 5 Norm= 1.17D-07 Max= 2.00D-08 Root I= 6 Norm= 1.34D-07 Max= 2.52D-08 Root I= 7 Norm= 2.06D-07 Max= 3.19D-08 Root I= 8 Norm= 2.02D-07 Max= 3.48D-08 Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 130, NOld= 128, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 7.851299870197 Root 2 = 8.544504399659 Root 3 = 13.094473034660 Root 4 = 13.225410781893 Root 5 = 16.360730574816 Root 6 = 16.360730575678 Root 7 = 16.633827512135 Root 8 = 16.633827512135 Root 9 = 18.209829069426 Root 10 = 18.517887809892 Norms of the Right Residuals Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 Root I= 5 Norm= 1.17D-07 Max= 2.00D-08 Root I= 6 Norm= 1.34D-07 Max= 2.52D-08 Root I= 7 Norm= 1.82D-07 Max= 2.98D-08 Root I= 8 Norm= 1.40D-07 Max= 2.86D-08 Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 131 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 131, NOld= 130, NNew= 1 Right eigenvalues (eV) at iteration 15 Root 1 = 7.851299870197 Root 2 = 8.544504399659 Root 3 = 13.094473034660 Root 4 = 13.225410781893 Root 5 = 16.360730574816 Root 6 = 16.360730575678 Root 7 = 16.633827512333 Root 8 = 16.633827513236 Root 9 = 18.209829069426 Root 10 = 18.517887809892 Norms of the Right Residuals Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 Root I= 5 Norm= 1.17D-07 Max= 2.00D-08 Root I= 6 Norm= 1.34D-07 Max= 2.52D-08 Root I= 7 Norm= 1.45D-07 Max= 2.50D-08 Root I= 8 Norm= 1.36D-07 Max= 2.12D-08 Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 132 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 132, NOld= 131, NNew= 1 Right eigenvalues (eV) at iteration 16 Root 1 = 7.851299870198 Root 2 = 8.544504399659 Root 3 = 13.094473034660 Root 4 = 13.225410781892 Root 5 = 16.360730574816 Root 6 = 16.360730575678 Root 7 = 16.633827512481 Root 8 = 16.633827512903 Root 9 = 18.209829069426 Root 10 = 18.517887809892 Norms of the Right Residuals Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 Root I= 5 Norm= 1.17D-07 Max= 2.00D-08 Root I= 6 Norm= 1.34D-07 Max= 2.52D-08 Root I= 7 Norm= 2.03D-07 Max= 3.47D-08 Root I= 8 Norm= 1.92D-07 Max= 3.04D-08 Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 133 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 134 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 134, NOld= 132, NNew= 2 Right eigenvalues (eV) at iteration 17 Root 1 = 7.851299870197 Root 2 = 8.544504399659 Root 3 = 13.094473034660 Root 4 = 13.225410781892 Root 5 = 16.360730574816 Root 6 = 16.360730575678 Root 7 = 16.633827512444 Root 8 = 16.633827513239 Root 9 = 18.209829069426 Root 10 = 18.517887809892 Norms of the Right Residuals Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 Root I= 5 Norm= 1.17D-07 Max= 2.00D-08 Root I= 6 Norm= 1.34D-07 Max= 2.52D-08 Root I= 7 Norm= 1.10D-07 Max= 1.77D-08 Root I= 8 Norm= 1.12D-07 Max= 1.94D-08 Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.288529973722 7.851299870197 157.915491182077 2 0.314004772542 8.544504399659 145.104012758127 3 0.481213050457 13.094473034660 94.684365849485 4 0.486024924337 13.225410781892 93.746946379732 5 0.601245811632 16.360730574816 75.781571596104 6 0.601245811663 16.360730575678 75.781571592113 7 0.611281939858 16.633827512444 74.537377190693 8 0.611281939887 16.633827513239 74.537377187131 9 0.669198933902 18.209829069426 68.086409306371 10 0.680519884797 18.517887809892 66.953741601011 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 7.8513 eV 157.92 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.673924 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.673924 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 0.163658 1 1 1 1 7 1 2 1 0.163658 ---------------------------------------------- Excited State 2: Singlet-A 8.5445 eV 145.10 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.170586 1 1 7 1 0.148804 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.170586 1 1 7 1 0.148804 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.920094 1 1 1 1 2 1 4 1 -0.131033 1 1 1 1 4 1 2 1 -0.131033 ---------------------------------------------- Excited State 3: Singlet-A 13.0945 eV 94.68 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.546284 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.546284 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.428941 1 1 1 1 3 1 2 1 -0.428941 ---------------------------------------------- Excited State 4: Singlet-A 13.2254 eV 93.75 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.582132 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.582132 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.286525 1 1 1 1 2 1 4 1 -0.304498 1 1 1 1 4 1 2 1 -0.304498 1 1 1 1 4 1 4 1 -0.180074 ---------------------------------------------- Excited State 5: Singlet-A 16.3607 eV 75.78 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.376270 1 1 6 1 0.512469 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.376270 1 1 6 1 0.512469 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.272218 1 1 1 1 2 1 9 1 0.113485 1 1 1 1 8 1 2 1 0.272218 1 1 1 1 9 1 2 1 0.113485 ---------------------------------------------- Excited State 6: Singlet-A 16.3607 eV 75.78 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.625479 1 1 6 1 -0.113925 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.625479 1 1 6 1 -0.113925 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 0.294428 1 1 1 1 9 1 2 1 0.294428 ---------------------------------------------- Excited State 7: Singlet-A 16.6338 eV 74.54 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.368084 1 1 9 1 -0.268760 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.368084 1 1 9 1 -0.268760 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.201050 1 1 1 1 2 1 6 1 0.485884 1 1 1 1 4 1 6 1 0.103618 1 1 1 1 5 1 2 1 0.201050 1 1 1 1 6 1 2 1 0.485884 1 1 1 1 6 1 4 1 0.103618 ---------------------------------------------- Excited State 8: Singlet-A 16.6338 eV 74.54 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.117860 1 1 9 1 -0.440257 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.117860 1 1 9 1 -0.440257 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.525696 1 1 1 1 4 1 5 1 0.112108 1 1 1 1 5 1 2 1 0.525696 1 1 1 1 5 1 4 1 0.112108 ---------------------------------------------- Excited State 9: Singlet-A 18.2098 eV 68.09 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.105237 1 1 7 1 0.625790 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.105237 1 1 7 1 0.625790 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.218581 1 1 1 1 2 1 4 1 -0.178584 1 1 1 1 2 1 10 1 -0.164969 1 1 1 1 4 1 2 1 -0.178584 1 1 1 1 4 1 4 1 -0.117334 1 1 1 1 10 1 2 1 -0.164969 ---------------------------------------------- Excited State 10: Singlet-A 18.5179 eV 66.95 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.389351 1 1 10 1 0.141668 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.389351 1 1 10 1 0.141668 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.445158 1 1 1 1 2 1 7 1 -0.304464 1 1 1 1 3 1 2 1 0.445158 1 1 1 1 3 1 4 1 0.106694 1 1 1 1 4 1 3 1 0.106694 1 1 1 1 4 1 7 1 -0.139920 1 1 1 1 7 1 2 1 -0.304464 1 1 1 1 7 1 4 1 -0.139920 Total Energy, E(EOM-CCSD) = -0.333890900748 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:50:29 2020, MaxMem= 33554432 cpu: 9.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 34 4.157397 Leave Link 108 at Fri Dec 4 12:50:29 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.200000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.200000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 207.2128514 207.2128514 Leave Link 202 at Fri Dec 4 12:50:29 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2405350948 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:50:30 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.66D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:50:30 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:50:30 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:50:31 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.994177644557796 Leave Link 401 at Fri Dec 4 12:50:31 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071793. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.901442977814221 DIIS: error= 1.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.901442977814221 IErMin= 1 ErrMin= 1.16D-03 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-06 BMatP= 7.83D-06 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.676 Goal= None Shift= 0.000 GapD= 1.676 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.32D-05 MaxDP=1.46D-03 OVMax= 2.82D-03 Cycle 2 Pass 1 IDiag 1: E=-0.901458529022176 Delta-E= -0.000015551208 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.901458529022176 IErMin= 2 ErrMin= 1.78D-04 ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 7.83D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: -0.158D+00 0.116D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.157D+00 0.116D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=4.66D-04 DE=-1.56D-05 OVMax= 7.51D-04 Cycle 3 Pass 1 IDiag 1: E=-0.901459284074013 Delta-E= -0.000000755052 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.901459284074013 IErMin= 3 ErrMin= 2.14D-05 ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-09 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-01-0.247D+00 0.122D+01 Coeff: 0.260D-01-0.247D+00 0.122D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=9.90D-05 DE=-7.55D-07 OVMax= 1.10D-04 Cycle 4 Pass 1 IDiag 1: E=-0.901459297416993 Delta-E= -0.000000013343 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.901459297416993 IErMin= 4 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 3.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-02 0.297D-01-0.193D+00 0.117D+01 Coeff: -0.275D-02 0.297D-01-0.193D+00 0.117D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=8.73D-06 DE=-1.33D-08 OVMax= 6.59D-06 Cycle 5 Pass 1 IDiag 1: E=-0.901459297471473 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 5.01D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.901459297471473 IErMin= 5 ErrMin= 5.01D-08 ErrMax= 5.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-14 BMatP= 2.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.266D-02 0.182D-01-0.132D+00 0.112D+01 Coeff: 0.233D-03-0.266D-02 0.182D-01-0.132D+00 0.112D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=2.64D-07 DE=-5.45D-11 OVMax= 2.14D-07 Cycle 6 Pass 1 IDiag 1: E=-0.901459297471543 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.12D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.901459297471543 IErMin= 6 ErrMin= 5.12D-09 ErrMax= 5.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-16 BMatP= 3.08D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-04 0.345D-03-0.240D-02 0.187D-01-0.196D+00 0.118D+01 Coeff: -0.296D-04 0.345D-03-0.240D-02 0.187D-01-0.196D+00 0.118D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=8.73D-10 MaxDP=1.14D-08 DE=-7.04D-14 OVMax= 2.11D-08 SCF Done: E(RHF) = -0.901459297472 A.U. after 6 cycles NFock= 6 Conv=0.87D-09 -V/T= 2.3730 KE= 6.565831880372D-01 PE=-2.193896060093D+00 EE= 3.953184797706D-01 Leave Link 502 at Fri Dec 4 12:50:32 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12431657D+02 Leave Link 801 at Fri Dec 4 12:50:32 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 6.164216974792285 Root 2 : 12.136616842215020 Root 3 : 13.015879355739010 Root 4 : 15.607717145352020 Root 5 : 15.607717145352020 Root 6 : 16.011287761722060 Root 7 : 18.463115372427050 Root 8 : 18.463115372427270 Root 9 : 24.389615992246850 Root 10 : 33.298980943957500 Root 11 : 35.203272199866260 Root 12 : 50.341758890075610 Root 13 : 50.544896132457100 Root 14 : 50.544896132457640 Root 15 : 52.020729891181110 Root 16 : 52.020729891181200 Root 17 : 53.899755519875330 Root 18 : 55.033722433761450 Root 19 : 55.033722433761530 Root 20 : 56.421424053716000 Root 21 : 56.775951966925790 Root 22 : 56.775951966925960 Root 23 : 57.471151690347280 Root 24 : 57.471151690347410 Root 25 : 61.246326966145630 Root 26 : 61.246326966145930 Root 27 : 74.062032555144550 Root 28 : 84.392012155343740 Root 29 : 84.710543439632490 Root 30 : 117.591319870664200 Root 31 : 119.954301034701600 Root 32 : 119.954301034703600 Root 33 : 121.579377918593900 Root 34 : 121.579377918594900 Root 35 : 128.420217023951500 Root 36 : 162.617180452665200 Root 37 : 162.903166900966000 Root 38 : 162.903166900966300 Root 39 : 163.186331767929900 Root 40 : 163.186331767931000 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.142867956698405 Root 5 not converged, maximum delta is 0.142867956698405 Root 6 has converged. Root 7 not converged, maximum delta is 0.265755963375845 Root 8 not converged, maximum delta is 0.265755963375844 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.164176612891756 Change is -0.000040361900529 Root 2 : 12.136574865246110 Change is -0.000041976968915 Root 3 : 13.015821591217940 Change is -0.000057764521065 Root 4 : 15.607705026303160 Change is -0.000012119048860 Root 5 : 15.607705026303170 Change is -0.000012119048854 Root 6 : 16.011268907891000 Change is -0.000018853831059 Root 7 : 18.463105484174370 Change is -0.000009888252674 Root 8 : 18.463105484174470 Change is -0.000009888252798 Root 9 : 24.389599325043270 Change is -0.000016667203574 Root 10 : 33.298862464735120 Change is -0.000118479222379 Root 11 : 35.203154386608740 Change is -0.000117813257509 Root 12 : 50.341661228529930 Change is -0.000097661545677 Root 13 : 50.544837553143120 Change is -0.000058579313978 Root 14 : 50.544837553143680 Change is -0.000058579313960 Root 15 : 52.020633633418420 Change is -0.000096257762780 Root 16 : 52.020633633418430 Change is -0.000096257762689 Root 17 : 53.899663938680800 Change is -0.000091581194519 Root 18 : 55.033609973515890 Change is -0.000112460245561 Root 19 : 55.033609973515890 Change is -0.000112460245633 Root 20 : 56.421333057154730 Change is -0.000090996561266 Root 21 : 56.775826831635310 Change is -0.000125135290481 Root 22 : 56.775826831635530 Change is -0.000125135290433 Root 23 : 57.470990064257870 Change is -0.000161626089545 Root 24 : 57.470990064258010 Change is -0.000161626089267 Root 25 : 61.246165783384010 Change is -0.000161182761613 Root 26 : 61.246165783384290 Change is -0.000161182761637 Root 27 : 74.061834746790750 Change is -0.000197808353809 Root 28 : 84.391364403562620 Change is -0.000647751781119 Root 29 : 84.709910521948760 Change is -0.000632917683728 Root 30 : 117.590884138605500 Change is -0.000435732058720 Root 31 : 119.953852087939300 Change is -0.000448946762295 Root 32 : 119.953852087941300 Change is -0.000448946762271 Root 33 : 121.578920980498900 Change is -0.000456938094981 Root 34 : 121.578920980499800 Change is -0.000456938095126 Root 35 : 128.419765686911300 Change is -0.000451337040130 Root 36 : 162.617169099702600 Change is -0.000011352962578 Root 37 : 162.903165787769800 Change is -0.000001113196223 Root 38 : 162.903165787770000 Change is -0.000001113196296 Root 39 : 163.186329733910300 Change is -0.000002034019620 Root 40 : 163.186329733911400 Change is -0.000002034019596 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.0101 9.0605 1.3683 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1761 0.0310 0.0099 4 -0.0738 1.5031 0.0000 2.2649 0.8660 5 1.5031 0.0738 0.0000 2.2649 0.8660 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.4258 0.1813 0.1083 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.2720 0.0740 0.2177 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1051 0.0111 0.0154 4 0.0293 -0.5964 0.0000 0.3565 0.4144 5 -0.5964 -0.0293 0.0000 0.3565 0.4144 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3583 0.1284 0.0955 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 1.2397 0.0609 0.0000 5 0.0609 -1.2397 0.0000 6 0.0000 0.0000 0.0000 7 -0.7337 0.6695 0.0000 8 -0.6695 -0.7337 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1308 0.0000 0.0000 0.0000 2 -0.9058 -0.9058 -0.6942 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.4372 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0609 -1.2397 5 0.0000 0.0000 0.0000 0.0000 -1.2397 -0.0609 6 -0.1179 -0.1179 2.3297 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 1.0049 1.1013 8 0.0000 0.0000 0.0000 0.0000 -1.1013 1.0049 9 0.0000 0.0000 -1.4897 0.0000 0.0000 0.0000 10 0.0377 0.0377 0.4900 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 64.6945 -64.7073 0.0000 -0.0043 5 -64.7073 64.6945 0.0000 -0.0043 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8187 0.8187 0.5458 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0185 -0.0185 -0.0123 4 -0.0022 -0.8964 0.0000 0.8986 0.5991 5 -0.8964 -0.0022 0.0000 0.8986 0.5991 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.1526 0.1526 0.1017 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 6.1642 eV 201.14 nm f=1.3683 =0.000 1 -> 2 0.70056 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.1366 eV 102.16 nm f=0.0000 =0.000 1 -> 3 0.70655 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 13.0158 eV 95.26 nm f=0.0099 =0.000 1 -> 4 0.70048 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.6077 eV 79.44 nm f=0.8660 =0.000 1 -> 5 -0.26075 1 -> 6 0.65723 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.6077 eV 79.44 nm f=0.8660 =0.000 1 -> 5 0.65723 1 -> 6 0.26075 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 16.0113 eV 77.44 nm f=0.0000 =0.000 1 -> 7 0.70620 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 18.4631 eV 67.15 nm f=0.0000 =0.000 1 -> 8 0.51189 1 -> 9 0.48765 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 18.4631 eV 67.15 nm f=0.0000 =0.000 1 -> 8 0.48765 1 -> 9 -0.51189 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 24.3896 eV 50.83 nm f=0.1083 =0.000 1 -> 10 0.70560 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.2989 eV 37.23 nm f=0.0000 =0.000 1 -> 11 0.70644 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.322251434605 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:50:35 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12431657D+02 Leave Link 801 at Fri Dec 4 12:50:35 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275949 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.7205462729D-01 E2= -0.5975205138D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1035400709D+01 E2 = -0.5975205138D-01 EUMP2 = -0.96121134884815D+00 Leave Link 804 at Fri Dec 4 12:50:35 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.43054118D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.4401260D-01 conv= 1.00D-06. RLE energy= -0.0872824093 E3= -0.23257026D-01 EUMP3= -0.98446837512D+00 E4(DQ)= -0.13135755D-01 UMP4(DQ)= -0.99760413024D+00 E4(SDQ)= -0.16139699D-01 UMP4(SDQ)= -0.10006080746D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.78599134E-01 E(Corr)= -0.98005843165 NORM(A)= 0.11018951D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.4728879D-02 conv= 1.00D-06. RLE energy= -0.1157228645 DE(Corr)= -0.99079206E-01 E(CORR)= -1.0005385031 Delta=-2.05D-02 NORM(A)= 0.11920855D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7973717D-02 conv= 1.00D-06. RLE energy= -0.1088596743 DE(Corr)= -0.11220474 E(CORR)= -1.0136640412 Delta=-1.31D-02 NORM(A)= 0.11710324D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.4718075D-03 conv= 1.00D-06. RLE energy= -0.1116689204 DE(Corr)= -0.11005918 E(CORR)= -1.0115184725 Delta= 2.15D-03 NORM(A)= 0.11810619D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.0078213D-03 conv= 1.00D-06. RLE energy= -0.1110323173 DE(Corr)= -0.11137059 E(CORR)= -1.0128298877 Delta=-1.31D-03 NORM(A)= 0.11787133D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1487155D-04 conv= 1.00D-06. RLE energy= -0.1110888293 DE(Corr)= -0.11106281 E(CORR)= -1.0125221072 Delta= 3.08D-04 NORM(A)= 0.11789259D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8166198D-05 conv= 1.00D-06. RLE energy= -0.1110971577 DE(Corr)= -0.11109371 E(CORR)= -1.0125530084 Delta=-3.09D-05 NORM(A)= 0.11789521D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.0775810D-06 conv= 1.00D-06. RLE energy= -0.1110968877 DE(Corr)= -0.11109705 E(CORR)= -1.0125563471 Delta=-3.34D-06 NORM(A)= 0.11789507D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.4261016D-07 conv= 1.00D-06. RLE energy= -0.1110970641 DE(Corr)= -0.11109699 E(CORR)= -1.0125562828 Delta= 6.42D-08 NORM(A)= 0.11789512D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5106993D-07 conv= 1.00D-06. RLE energy= -0.1110970867 DE(Corr)= -0.11109707 E(CORR)= -1.0125563669 Delta=-8.41D-08 NORM(A)= 0.11789513D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8704412D-08 conv= 1.00D-06. RLE energy= -0.1110970812 DE(Corr)= -0.11109708 E(CORR)= -1.0125563815 Delta=-1.46D-08 NORM(A)= 0.11789513D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.8988750D-09 conv= 1.00D-06. RLE energy= -0.1110970846 DE(Corr)= -0.11109708 E(CORR)= -1.0125563801 Delta= 1.39D-09 NORM(A)= 0.11789513D+01 CI/CC converged in 12 iterations to DelEn= 1.39D-09 Conv= 1.00D-08 ErrA1= 8.90D-09 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.566500D+00 ABAB 1 1 2 4 -0.141889D+00 ABAB 1 1 4 2 -0.141889D+00 Largest amplitude= 5.67D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.349000451856 Root 2 = 14.944130568086 Root 3 = 16.144827748508 Root 4 = 18.468695722767 Root 5 = 18.468695722767 Root 6 = 18.936134136686 Root 7 = 21.398420533985 Root 8 = 21.398420533985 Root 9 = 27.368112502288 Root 10 = 36.368219783819 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.49D-01 Max= 1.19D-01 Root I= 2 Norm= 3.66D-01 Max= 1.16D-01 Root I= 3 Norm= 4.62D-01 Max= 1.20D-01 Root I= 4 Norm= 3.34D-01 Max= 1.33D-01 Root I= 5 Norm= 3.34D-01 Max= 1.41D-01 Root I= 6 Norm= 3.88D-01 Max= 1.48D-01 Root I= 7 Norm= 3.87D-01 Max= 1.58D-01 Root I= 8 Norm= 3.87D-01 Max= 1.24D-01 Root I= 9 Norm= 3.79D-01 Max= 1.37D-01 Root I= 10 Norm= 5.49D-01 Max= 1.55D-01 Root I= 11 Norm= 7.80D-01 Max= 5.45D-01 Root I= 12 Norm= 7.80D-01 Max= 6.73D-01 Root I= 13 Norm= 9.34D-01 Max= 8.30D-01 Root I= 14 Norm= 9.34D-01 Max= 8.05D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Renormalizing I= 5 Err= 1.51D-06 Renormalizing I= 6 Err= 1.51D-06 Right eigenvalues (eV) at iteration 2 Root 1 = 7.947736996264 Root 2 = 9.258265294226 Root 3 = 13.616388442959 Root 4 = 14.162133926305 Root 5 = 16.556137877037 Root 6 = 16.556137877037 Root 7 = 16.911010405882 Root 8 = 16.911010405882 Root 9 = 18.671969125663 Root 10 = 20.904540380026 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.63D-01 Max= 2.46D-02 Root I= 2 Norm= 2.64D-01 Max= 4.03D-02 Root I= 3 Norm= 2.35D-01 Max= 5.49D-02 Root I= 4 Norm= 2.83D-01 Max= 7.12D-02 Root I= 5 Norm= 1.09D-01 Max= 4.23D-02 Root I= 6 Norm= 1.09D-01 Max= 5.20D-02 Root I= 7 Norm= 1.29D-01 Max= 5.72D-02 Root I= 8 Norm= 1.29D-01 Max= 5.85D-02 Root I= 9 Norm= 2.70D-01 Max= 7.43D-02 Root I= 10 Norm= 2.90D-01 Max= 7.55D-02 Root I= 11 Norm= 6.67D-01 Max= 5.33D-01 Root I= 12 Norm= 6.67D-01 Max= 5.38D-01 Root I= 13 Norm= 6.79D-01 Max= 3.89D-01 Root I= 14 Norm= 6.79D-01 Max= 3.40D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 7.858386239618 Root 2 = 8.500106008649 Root 3 = 13.086831889679 Root 4 = 13.313225037343 Root 5 = 16.375081946111 Root 6 = 16.375081946111 Root 7 = 16.581519201359 Root 8 = 16.581519201359 Root 9 = 18.150686566517 Root 10 = 19.026538234395 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.00D-02 Max= 4.24D-03 Root I= 2 Norm= 5.28D-02 Max= 9.29D-03 Root I= 3 Norm= 7.77D-02 Max= 1.48D-02 Root I= 4 Norm= 1.05D-01 Max= 1.92D-02 Root I= 5 Norm= 2.90D-02 Max= 7.98D-03 Root I= 6 Norm= 2.90D-02 Max= 7.81D-03 Root I= 7 Norm= 3.65D-02 Max= 1.08D-02 Root I= 8 Norm= 3.65D-02 Max= 1.03D-02 Root I= 9 Norm= 8.05D-02 Max= 1.95D-02 Root I= 10 Norm= 2.08D-01 Max= 5.01D-02 Root I= 11 Norm= 6.15D-01 Max= 4.98D-01 Root I= 12 Norm= 6.15D-01 Max= 4.99D-01 Root I= 13 Norm= 6.94D-01 Max= 3.99D-01 Root I= 14 Norm= 6.94D-01 Max= 3.12D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 7.858086437626 Root 2 = 8.468309641016 Root 3 = 13.054117529623 Root 4 = 13.220191997541 Root 5 = 16.365309613881 Root 6 = 16.365309613881 Root 7 = 16.562508911251 Root 8 = 16.562508911251 Root 9 = 18.087573862915 Root 10 = 18.492353223857 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.78D-03 Max= 7.46D-04 Root I= 2 Norm= 9.82D-03 Max= 2.64D-03 Root I= 3 Norm= 1.73D-02 Max= 2.34D-03 Root I= 4 Norm= 2.40D-02 Max= 4.19D-03 Root I= 5 Norm= 5.89D-03 Max= 1.39D-03 Root I= 6 Norm= 5.89D-03 Max= 1.39D-03 Root I= 7 Norm= 6.80D-03 Max= 1.64D-03 Root I= 8 Norm= 6.80D-03 Max= 1.68D-03 Root I= 9 Norm= 2.72D-02 Max= 5.66D-03 Root I= 10 Norm= 5.87D-02 Max= 1.03D-02 Root I= 11 Norm= 6.13D-01 Max= 4.85D-01 Root I= 12 Norm= 6.13D-01 Max= 4.84D-01 Root I= 13 Norm= 6.27D-01 Max= 3.48D-01 Root I= 14 Norm= 6.27D-01 Max= 3.51D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 7.858131180335 Root 2 = 8.465900377468 Root 3 = 13.047784587118 Root 4 = 13.213630558211 Root 5 = 16.361823611161 Root 6 = 16.361823611161 Root 7 = 16.558793458263 Root 8 = 16.558793458263 Root 9 = 18.077708686497 Root 10 = 18.471280178057 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.55D-04 Max= 7.65D-05 Root I= 2 Norm= 1.51D-03 Max= 4.92D-04 Root I= 3 Norm= 3.03D-03 Max= 5.87D-04 Root I= 4 Norm= 3.84D-03 Max= 8.69D-04 Root I= 5 Norm= 1.13D-03 Max= 2.58D-04 Root I= 6 Norm= 1.13D-03 Max= 2.68D-04 Root I= 7 Norm= 1.37D-03 Max= 2.68D-04 Root I= 8 Norm= 1.37D-03 Max= 2.80D-04 Root I= 9 Norm= 6.16D-03 Max= 1.52D-03 Root I= 10 Norm= 1.42D-02 Max= 2.82D-03 Root I= 11 Norm= 6.29D-01 Max= 5.03D-01 Root I= 12 Norm= 6.29D-01 Max= 5.05D-01 Root I= 13 Norm= 6.36D-01 Max= 3.70D-01 Root I= 14 Norm= 6.36D-01 Max= 3.45D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 7.858130735520 Root 2 = 8.465926890379 Root 3 = 13.046657680109 Root 4 = 13.212363381755 Root 5 = 16.361454991594 Root 6 = 16.361454991594 Root 7 = 16.558418726102 Root 8 = 16.558418726102 Root 9 = 18.075754402270 Root 10 = 18.472016470982 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.63D-05 Max= 1.01D-05 Root I= 2 Norm= 2.01D-04 Max= 5.03D-05 Root I= 3 Norm= 4.84D-04 Max= 1.05D-04 Root I= 4 Norm= 8.09D-04 Max= 2.02D-04 Root I= 5 Norm= 1.56D-04 Max= 2.17D-05 Root I= 6 Norm= 1.56D-04 Max= 2.27D-05 Root I= 7 Norm= 2.12D-04 Max= 3.47D-05 Root I= 8 Norm= 2.12D-04 Max= 3.73D-05 Root I= 9 Norm= 1.36D-03 Max= 2.80D-04 Root I= 10 Norm= 3.07D-03 Max= 6.71D-04 Root I= 11 Norm= 6.59D-01 Max= 5.16D-01 Root I= 12 Norm= 6.59D-01 Max= 5.18D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 7.858129813971 Root 2 = 8.465941406245 Root 3 = 13.046600681742 Root 4 = 13.212235298691 Root 5 = 16.361462820097 Root 6 = 16.361462820097 Root 7 = 16.558450340829 Root 8 = 16.558450340829 Root 9 = 18.075513148648 Root 10 = 18.471638910894 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.93D-06 Max= 7.54D-07 Root I= 2 Norm= 3.03D-05 Max= 4.83D-06 Root I= 3 Norm= 8.35D-05 Max= 1.30D-05 Root I= 4 Norm= 1.36D-04 Max= 2.55D-05 Root I= 5 Norm= 1.27D-05 Max= 1.98D-06 Root I= 6 Norm= 1.27D-05 Max= 1.89D-06 Root I= 7 Norm= 2.18D-05 Max= 4.00D-06 Root I= 8 Norm= 2.18D-05 Max= 4.21D-06 Root I= 9 Norm= 2.91D-04 Max= 5.16D-05 Root I= 10 Norm= 6.93D-04 Max= 9.74D-05 Root I= 11 Norm= 6.16D-01 Max= 3.95D-01 Root I= 12 Norm= 6.16D-01 Max= 3.56D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 103, NOld= 92, NNew= 11 Right eigenvalues (eV) at iteration 8 Root 1 = 7.858129828178 Root 2 = 8.465948167494 Root 3 = 13.046605597873 Root 4 = 13.212216296256 Root 5 = 16.361463039206 Root 6 = 16.361463039206 Root 7 = 16.558451018155 Root 8 = 16.558451018155 Root 9 = 18.075494831297 Root 10 = 18.471547712462 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.94D-06 Max= 8.24D-07 Root I= 2 Norm= 4.43D-06 Max= 8.28D-07 Root I= 3 Norm= 9.30D-06 Max= 1.48D-06 Root I= 4 Norm= 2.34D-05 Max= 4.64D-06 Root I= 5 Norm= 1.52D-06 Max= 2.63D-07 Root I= 6 Norm= 1.52D-06 Max= 2.61D-07 Root I= 7 Norm= 3.13D-06 Max= 4.41D-07 Root I= 8 Norm= 3.13D-06 Max= 4.13D-07 Root I= 9 Norm= 6.39D-05 Max= 1.44D-05 Root I= 10 Norm= 8.99D-05 Max= 1.49D-05 Root I= 11 Norm= 6.14D-01 Max= 4.44D-01 Root I= 12 Norm= 6.14D-01 Max= 4.29D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 103, NNew= 11 Right eigenvalues (eV) at iteration 9 Root 1 = 7.858129813381 Root 2 = 8.465948401415 Root 3 = 13.046606060626 Root 4 = 13.212216826299 Root 5 = 16.361463040841 Root 6 = 16.361463040841 Root 7 = 16.558451448887 Root 8 = 16.558451448887 Root 9 = 18.075495427528 Root 10 = 18.471544568411 Norms of the Right Residuals Root I= 1 Norm= 5.90D-06 Max= 7.51D-07 Root I= 2 Norm= 6.28D-07 Max= 1.31D-07 Root I= 3 Norm= 8.92D-07 Max= 1.45D-07 Root I= 4 Norm= 2.73D-06 Max= 4.97D-07 Root I= 5 Norm= 4.22D-07 Max= 6.65D-08 Root I= 6 Norm= 4.01D-07 Max= 7.27D-08 Root I= 7 Norm= 6.30D-07 Max= 1.35D-07 Root I= 8 Norm= 7.39D-07 Max= 1.52D-07 Root I= 9 Norm= 1.28D-05 Max= 2.89D-06 Root I= 10 Norm= 9.21D-06 Max= 1.63D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 114, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 7.858129879325 Root 2 = 8.465948323144 Root 3 = 13.046606075151 Root 4 = 13.212217164995 Root 5 = 16.361463026309 Root 6 = 16.361463026309 Root 7 = 16.558451512245 Root 8 = 16.558451512937 Root 9 = 18.075495147190 Root 10 = 18.471542737679 Norms of the Right Residuals Root I= 1 Norm= 5.84D-06 Max= 6.95D-07 Root I= 2 Norm= 2.97D-07 Max= 4.77D-08 Root I= 3 Norm= 3.38D-07 Max= 6.79D-08 Root I= 4 Norm= 2.16D-06 Max= 3.62D-07 Root I= 5 Norm= 1.83D-07 Max= 3.67D-08 Root I= 6 Norm= 2.54D-07 Max= 4.58D-08 Root I= 7 Norm= 2.37D-07 Max= 3.87D-08 Root I= 8 Norm= 2.29D-07 Max= 3.16D-08 Root I= 9 Norm= 2.32D-06 Max= 3.00D-07 Root I= 10 Norm= 1.41D-06 Max= 2.12D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 124, NOld= 120, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 7.858129879325 Root 2 = 8.465948323144 Root 3 = 13.046606075151 Root 4 = 13.212217164995 Root 5 = 16.361463023908 Root 6 = 16.361463023908 Root 7 = 16.558451512212 Root 8 = 16.558451512629 Root 9 = 18.075495147190 Root 10 = 18.471542737679 Norms of the Right Residuals Root I= 1 Norm= 5.84D-06 Max= 6.95D-07 Root I= 2 Norm= 2.97D-07 Max= 4.77D-08 Root I= 3 Norm= 3.38D-07 Max= 6.79D-08 Root I= 4 Norm= 2.16D-06 Max= 3.62D-07 Root I= 5 Norm= 1.93D-07 Max= 3.09D-08 Root I= 6 Norm= 2.04D-07 Max= 3.60D-08 Root I= 7 Norm= 2.20D-07 Max= 3.69D-08 Root I= 8 Norm= 2.41D-07 Max= 3.91D-08 Root I= 9 Norm= 2.32D-06 Max= 3.00D-07 Root I= 10 Norm= 1.41D-06 Max= 2.12D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 128, NOld= 124, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 7.858129879325 Root 2 = 8.465948323144 Root 3 = 13.046606075151 Root 4 = 13.212217164995 Root 5 = 16.361463023156 Root 6 = 16.361463023810 Root 7 = 16.558451512706 Root 8 = 16.558451512731 Root 9 = 18.075495147190 Root 10 = 18.471542737679 Norms of the Right Residuals Root I= 1 Norm= 5.84D-06 Max= 6.95D-07 Root I= 2 Norm= 2.97D-07 Max= 4.77D-08 Root I= 3 Norm= 3.38D-07 Max= 6.79D-08 Root I= 4 Norm= 2.16D-06 Max= 3.62D-07 Root I= 5 Norm= 1.41D-07 Max= 2.65D-08 Root I= 6 Norm= 1.38D-07 Max= 2.32D-08 Root I= 7 Norm= 6.79D-07 Max= 1.38D-07 Root I= 8 Norm= 7.72D-07 Max= 1.57D-07 Root I= 9 Norm= 2.32D-06 Max= 3.00D-07 Root I= 10 Norm= 1.41D-06 Max= 2.12D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 130, NOld= 128, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 7.858129879325 Root 2 = 8.465948323144 Root 3 = 13.046606075151 Root 4 = 13.212217164995 Root 5 = 16.361463023156 Root 6 = 16.361463023810 Root 7 = 16.558451512343 Root 8 = 16.558451514052 Root 9 = 18.075495147190 Root 10 = 18.471542737679 Norms of the Right Residuals Root I= 1 Norm= 5.84D-06 Max= 6.95D-07 Root I= 2 Norm= 2.97D-07 Max= 4.77D-08 Root I= 3 Norm= 3.38D-07 Max= 6.79D-08 Root I= 4 Norm= 2.16D-06 Max= 3.62D-07 Root I= 5 Norm= 1.41D-07 Max= 2.65D-08 Root I= 6 Norm= 1.38D-07 Max= 2.32D-08 Root I= 7 Norm= 1.10D-07 Max= 2.16D-08 Root I= 8 Norm= 1.91D-08 Max= 3.18D-09 Root I= 9 Norm= 2.32D-06 Max= 3.00D-07 Root I= 10 Norm= 1.41D-06 Max= 2.12D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.288780971950 7.858129879325 157.778236610987 2 0.311117889724 8.465948323144 146.450442182655 3 0.479453971986 13.046606075151 95.031755253303 4 0.485540067816 13.212217164995 93.840561348392 5 0.601272728614 16.361463023156 75.778179106922 6 0.601272728638 16.361463023810 75.778179103895 7 0.608511922703 16.558451512343 74.876680014176 8 0.608511922765 16.558451514052 74.876680006448 9 0.664262252882 18.075495147190 68.592415605984 10 0.678816734657 18.471542737679 67.121728435327 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 7.8581 eV 157.78 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.672115 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.672115 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 0.165856 1 1 1 1 7 1 2 1 0.165856 ---------------------------------------------- Excited State 2: Singlet-A 8.4659 eV 146.45 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.171188 1 1 7 1 0.146734 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.171188 1 1 7 1 0.146734 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.922248 1 1 1 1 2 1 4 1 -0.125898 1 1 1 1 4 1 2 1 -0.125898 ---------------------------------------------- Excited State 3: Singlet-A 13.0466 eV 95.03 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.543466 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.543466 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.432478 1 1 1 1 3 1 2 1 0.432478 ---------------------------------------------- Excited State 4: Singlet-A 13.2122 eV 93.84 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.574879 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.574879 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.281934 1 1 1 1 2 1 4 1 -0.319640 1 1 1 1 4 1 2 1 -0.319640 1 1 1 1 4 1 4 1 -0.181658 ---------------------------------------------- Excited State 5: Singlet-A 16.3615 eV 75.78 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.177578 1 1 6 1 -0.604538 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.177578 1 1 6 1 -0.604538 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.306365 1 1 1 1 8 1 2 1 0.306365 ---------------------------------------------- Excited State 6: Singlet-A 16.3615 eV 75.78 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.507676 1 1 6 1 0.373183 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.507676 1 1 6 1 0.373183 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.255648 1 1 1 1 2 1 9 1 0.169983 1 1 1 1 8 1 2 1 -0.255648 1 1 1 1 9 1 2 1 0.169983 ---------------------------------------------- Excited State 7: Singlet-A 16.5585 eV 74.88 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.456024 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.456024 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.505528 1 1 1 1 2 1 6 1 -0.142307 1 1 1 1 4 1 5 1 -0.105234 1 1 1 1 5 1 2 1 -0.505528 1 1 1 1 5 1 4 1 -0.105234 1 1 1 1 6 1 2 1 -0.142307 ---------------------------------------------- Excited State 8: Singlet-A 16.5585 eV 74.88 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.427704 1 1 9 1 -0.161938 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.427704 1 1 9 1 -0.161938 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.343150 1 1 1 1 2 1 6 1 -0.397565 1 1 1 1 5 1 2 1 0.343150 1 1 1 1 6 1 2 1 -0.397565 ---------------------------------------------- Excited State 9: Singlet-A 18.0755 eV 68.59 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.633107 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.633107 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.216964 1 1 1 1 2 1 4 1 -0.155344 1 1 1 1 2 1 10 1 -0.174402 1 1 1 1 4 1 2 1 -0.155344 1 1 1 1 4 1 4 1 -0.103753 1 1 1 1 10 1 2 1 -0.174402 ---------------------------------------------- Excited State 10: Singlet-A 18.4715 eV 67.12 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.376489 1 1 10 1 -0.160598 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.376489 1 1 10 1 -0.160598 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.415024 1 1 1 1 2 1 7 1 0.351467 1 1 1 1 3 1 2 1 -0.415024 1 1 1 1 4 1 7 1 0.144452 1 1 1 1 7 1 2 1 0.351467 1 1 1 1 7 1 4 1 0.144452 Total Energy, E(EOM-CCSD) = -0.333739645436 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:51:25 2020, MaxMem= 33554432 cpu: 8.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 35 4.251884 Leave Link 108 at Fri Dec 4 12:51:25 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.250000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.250000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 198.1057186 198.1057186 Leave Link 202 at Fri Dec 4 12:51:26 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2351898705 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:51:26 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.69D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:51:26 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:51:26 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:51:26 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.990292616663562 Leave Link 401 at Fri Dec 4 12:51:27 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071793. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.895864970683158 DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.895864970683158 IErMin= 1 ErrMin= 1.09D-03 ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-06 BMatP= 6.95D-06 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.638 Goal= None Shift= 0.000 GapD= 1.638 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.13D-05 MaxDP=1.44D-03 OVMax= 2.70D-03 Cycle 2 Pass 1 IDiag 1: E=-0.895879057618337 Delta-E= -0.000014086935 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.895879057618337 IErMin= 2 ErrMin= 1.67D-04 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 6.95D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.159D+00 0.116D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.159D+00 0.116D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=4.58D-04 DE=-1.41D-05 OVMax= 7.19D-04 Cycle 3 Pass 1 IDiag 1: E=-0.895879743141982 Delta-E= -0.000000685524 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.895879743141982 IErMin= 3 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 2.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-01-0.247D+00 0.122D+01 Coeff: 0.263D-01-0.247D+00 0.122D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=9.41D-05 DE=-6.86D-07 OVMax= 1.04D-04 Cycle 4 Pass 1 IDiag 1: E=-0.895879755025387 Delta-E= -0.000000011883 Rises=F Damp=F DIIS: error= 9.60D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.895879755025387 IErMin= 4 ErrMin= 9.60D-07 ErrMax= 9.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.292D-01-0.190D+00 0.116D+01 Coeff: -0.274D-02 0.292D-01-0.190D+00 0.116D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=3.35D-07 MaxDP=8.09D-06 DE=-1.19D-08 OVMax= 6.10D-06 Cycle 5 Pass 1 IDiag 1: E=-0.895879755072091 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 4.71D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.895879755072091 IErMin= 5 ErrMin= 4.71D-08 ErrMax= 4.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-14 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.259D-02 0.177D-01-0.131D+00 0.112D+01 Coeff: 0.229D-03-0.259D-02 0.177D-01-0.131D+00 0.112D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=2.47D-07 DE=-4.67D-11 OVMax= 2.03D-07 Cycle 6 Pass 1 IDiag 1: E=-0.895879755072158 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.82D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.895879755072158 IErMin= 6 ErrMin= 4.82D-09 ErrMax= 4.82D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-16 BMatP= 2.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-04 0.343D-03-0.239D-02 0.190D-01-0.199D+00 0.118D+01 Coeff: -0.298D-04 0.343D-03-0.239D-02 0.190D-01-0.199D+00 0.118D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=8.16D-10 MaxDP=1.07D-08 DE=-6.71D-14 OVMax= 2.01D-08 SCF Done: E(RHF) = -0.895879755072 A.U. after 6 cycles NFock= 6 Conv=0.82D-09 -V/T= 2.3673 KE= 6.552249237969D-01 PE=-2.177575065131D+00 EE= 3.912805157776D-01 Leave Link 502 at Fri Dec 4 12:51:29 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12410107D+02 Leave Link 801 at Fri Dec 4 12:51:30 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 4 was old state 5 New state 5 was old state 6 New state 6 was old state 4 Excitation Energies [eV] at current iteration: Root 1 : 6.079015683896206 Root 2 : 12.095869971954980 Root 3 : 12.926098263513500 Root 4 : 15.603852187454110 Root 5 : 15.603852187454150 Root 6 : 15.800422802143900 Root 7 : 18.304269296583230 Root 8 : 18.304269296583270 Root 9 : 24.063370291804960 Root 10 : 33.112080258993050 Root 11 : 35.138225073306630 Root 12 : 50.444843710591960 Root 13 : 50.444843710592440 Root 14 : 51.552689318345070 Root 15 : 51.949551334011640 Root 16 : 51.949551334012380 Root 17 : 53.347410032924500 Root 18 : 55.336216303034820 Root 19 : 55.336216303034990 Root 20 : 55.722843865549930 Root 21 : 56.792258234464620 Root 22 : 56.792258234464920 Root 23 : 57.350211701002470 Root 24 : 57.350211701002530 Root 25 : 60.651286139788090 Root 26 : 60.651286139788200 Root 27 : 72.814272267189180 Root 28 : 84.524790891749900 Root 29 : 84.620756869379660 Root 30 : 118.449435908188400 Root 31 : 119.977420763863100 Root 32 : 119.977420763865500 Root 33 : 121.407419251645300 Root 34 : 121.407419251646500 Root 35 : 127.523976565607300 Root 36 : 162.705928515730600 Root 37 : 162.982791431926300 Root 38 : 162.982791431927100 Root 39 : 163.156944940995500 Root 40 : 163.156944940995700 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.442023536774749 Root 5 not converged, maximum delta is 0.442023536774749 Root 6 has converged. New state 7 was old state 8 Root 7 not converged, maximum delta is 0.054124290416571 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.054124290416572 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.078975460703825 Change is -0.000040223192381 Root 2 : 12.095827598027760 Change is -0.000042373927222 Root 3 : 12.926041085870500 Change is -0.000057177642999 Root 4 : 15.603840306395770 Change is -0.000011881058346 Root 5 : 15.603840306395830 Change is -0.000011881058319 Root 6 : 15.800403456321530 Change is -0.000019345822361 Root 7 : 18.304259499141250 Change is -0.000009797442026 Root 8 : 18.304259499141560 Change is -0.000009797441673 Root 9 : 24.063355281624680 Change is -0.000015010180274 Root 10 : 33.111964897823550 Change is -0.000115361169490 Root 11 : 35.138105057465450 Change is -0.000120015841183 Root 12 : 50.444785252415690 Change is -0.000058458176266 Root 13 : 50.444785252416000 Change is -0.000058458176441 Root 14 : 51.552585314389190 Change is -0.000104003955873 Root 15 : 51.949456884917730 Change is -0.000094449093907 Root 16 : 51.949456884918050 Change is -0.000094449094324 Root 17 : 53.347312696895480 Change is -0.000097336029018 Root 18 : 55.336104633157180 Change is -0.000111669877631 Root 19 : 55.336104633157400 Change is -0.000111669877582 Root 20 : 55.722758949673530 Change is -0.000084915876407 Root 21 : 56.792133220618920 Change is -0.000125013845695 Root 22 : 56.792133220619040 Change is -0.000125013845876 Root 23 : 57.350053599858480 Change is -0.000158101144049 Root 24 : 57.350053599858540 Change is -0.000158101143929 Root 25 : 60.651129892823910 Change is -0.000156246964176 Root 26 : 60.651129892824010 Change is -0.000156246964188 Root 27 : 72.814085707517780 Change is -0.000186559671406 Root 28 : 84.524146912977810 Change is -0.000643978772095 Root 29 : 84.620127760587690 Change is -0.000629108791974 Root 30 : 118.449004900710600 Change is -0.000431007477758 Root 31 : 119.976976219739400 Change is -0.000444544123619 Root 32 : 119.976976219741800 Change is -0.000444544123668 Root 33 : 121.406967016240900 Change is -0.000452235404333 Root 34 : 121.406967016242100 Change is -0.000452235404478 Root 35 : 127.523529447696400 Change is -0.000447117910847 Root 36 : 162.705921732695600 Change is -0.000006783035000 Root 37 : 162.982790232674500 Change is -0.000001199251803 Root 38 : 162.982790232674800 Change is -0.000001199252310 Root 39 : 163.156943038945400 Change is -0.000001902050053 Root 40 : 163.156943038945700 Change is -0.000001902050005 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.0709 9.4305 1.4045 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1683 0.0283 0.0090 4 0.4770 1.4295 0.0000 2.2711 0.8682 5 1.4295 -0.4770 0.0000 2.2711 0.8682 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.4472 0.2000 0.1179 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.2630 0.0692 0.2064 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1122 0.0126 0.0177 4 -0.1883 -0.5645 0.0000 0.3541 0.4117 5 -0.5645 0.1883 0.0000 0.3541 0.4117 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3664 0.1343 0.1012 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 1.2000 -0.4004 0.0000 5 -0.4004 -1.2000 0.0000 6 0.0000 0.0000 0.0000 7 -0.9756 0.3161 0.0000 8 -0.3161 -0.9756 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1182 0.0000 0.0000 0.0000 2 -0.9046 -0.9046 -0.6778 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.4770 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 -0.4004 -1.2000 5 0.0000 0.0000 0.0000 0.0000 -1.2000 0.4004 6 -0.0966 -0.0966 2.3588 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.4634 1.4300 8 0.0000 0.0000 0.0000 0.0000 -1.4300 0.4634 9 0.0000 0.0000 -1.5580 0.0000 0.0000 0.0000 10 0.0279 0.0279 0.5263 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 -404.7838 404.7836 0.0000 -0.0001 5 404.7836 -404.7838 0.0000 -0.0001 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8076 0.8076 0.5384 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0189 -0.0189 -0.0126 4 -0.0898 -0.8069 0.0000 0.8967 0.5978 5 -0.8069 -0.0898 0.0000 0.8967 0.5978 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.1639 0.1639 0.1093 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 6.0790 eV 203.96 nm f=1.4045 =0.000 1 -> 2 0.70030 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.0958 eV 102.50 nm f=0.0000 =0.000 1 -> 3 0.70648 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.9260 eV 95.92 nm f=0.0090 =0.000 1 -> 4 0.70023 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.6038 eV 79.46 nm f=0.8682 =0.000 1 -> 5 0.66448 1 -> 6 0.24169 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.6038 eV 79.46 nm f=0.8682 =0.000 1 -> 5 -0.24169 1 -> 6 0.66448 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.8004 eV 78.47 nm f=0.0000 =0.000 1 -> 7 0.70616 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 18.3043 eV 67.74 nm f=0.0000 =0.000 1 -> 8 0.52926 1 -> 9 0.46876 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 18.3043 eV 67.74 nm f=0.0000 =0.000 1 -> 8 -0.46876 1 -> 9 0.52926 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 24.0634 eV 51.52 nm f=0.1179 =0.000 1 -> 10 0.70564 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.1120 eV 37.44 nm f=0.0000 =0.000 1 -> 11 0.70647 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.320962617502 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:51:33 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12410107D+02 Leave Link 801 at Fri Dec 4 12:51:34 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275949 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.7692213835D-01 E2= -0.6154630454D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1037748591D+01 E2 = -0.6154630454D-01 EUMP2 = -0.95742605961711D+00 Leave Link 804 at Fri Dec 4 12:51:35 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.47342734D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.5017543D-01 conv= 1.00D-06. RLE energy= -0.0904620153 E3= -0.24522844D-01 EUMP3= -0.98194890407D+00 E4(DQ)= -0.13931115D-01 UMP4(DQ)= -0.99588001934D+00 E4(SDQ)= -0.17191986D-01 UMP4(SDQ)= -0.99914089056D+00 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.81219579E-01 E(Corr)= -0.97709933369 NORM(A)= 0.11099749D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.7739789D-02 conv= 1.00D-06. RLE energy= -0.1204627518 DE(Corr)= -0.10288937 E(CORR)= -0.99876912787 Delta=-2.17D-02 NORM(A)= 0.12075753D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1053852D-02 conv= 1.00D-06. RLE energy= -0.1124688585 DE(Corr)= -0.11641159 E(CORR)= -1.0122913401 Delta=-1.35D-02 NORM(A)= 0.11818629D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.6537592D-03 conv= 1.00D-06. RLE energy= -0.1157250007 DE(Corr)= -0.11386956 E(CORR)= -1.0097493177 Delta= 2.54D-03 NORM(A)= 0.11937034D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4434272D-03 conv= 1.00D-06. RLE energy= -0.1149730068 DE(Corr)= -0.11536135 E(CORR)= -1.0112411022 Delta=-1.49D-03 NORM(A)= 0.11908646D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2168047D-04 conv= 1.00D-06. RLE energy= -0.1150305043 DE(Corr)= -0.11500415 E(CORR)= -1.0108839030 Delta= 3.57D-04 NORM(A)= 0.11910853D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.0912247D-05 conv= 1.00D-06. RLE energy= -0.1150392819 DE(Corr)= -0.11503580 E(CORR)= -1.0109155537 Delta=-3.17D-05 NORM(A)= 0.11911132D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.4032635D-06 conv= 1.00D-06. RLE energy= -0.1150392019 DE(Corr)= -0.11503926 E(CORR)= -1.0109190194 Delta=-3.47D-06 NORM(A)= 0.11911124D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.6560163D-07 conv= 1.00D-06. RLE energy= -0.1150393515 DE(Corr)= -0.11503929 E(CORR)= -1.0109190447 Delta=-2.53D-08 NORM(A)= 0.11911129D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7361660D-07 conv= 1.00D-06. RLE energy= -0.1150393902 DE(Corr)= -0.11503936 E(CORR)= -1.0109191187 Delta=-7.40D-08 NORM(A)= 0.11911130D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.8718013D-08 conv= 1.00D-06. RLE energy= -0.1150393792 DE(Corr)= -0.11503938 E(CORR)= -1.0109191400 Delta=-2.14D-08 NORM(A)= 0.11911130D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2880205D-08 conv= 1.00D-06. RLE energy= -0.1150393838 DE(Corr)= -0.11503938 E(CORR)= -1.0109191363 Delta= 3.72D-09 NORM(A)= 0.11911130D+01 CI/CC converged in 12 iterations to DelEn= 3.72D-09 Conv= 1.00D-08 ErrA1= 1.29D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.589576D+00 ABAB 1 1 2 4 -0.142845D+00 ABAB 1 1 4 2 -0.142845D+00 Largest amplitude= 5.90D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.378894881588 Root 2 = 15.004300317770 Root 3 = 16.165703557552 Root 4 = 18.568498926969 Root 5 = 18.568498926969 Root 6 = 18.821086241797 Root 7 = 21.343292768014 Root 8 = 21.343292768014 Root 9 = 27.146642917672 Root 10 = 36.289380563249 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.49D-01 Max= 1.17D-01 Root I= 2 Norm= 3.72D-01 Max= 1.18D-01 Root I= 3 Norm= 4.63D-01 Max= 1.22D-01 Root I= 4 Norm= 3.23D-01 Max= 1.34D-01 Root I= 5 Norm= 3.23D-01 Max= 1.33D-01 Root I= 6 Norm= 3.86D-01 Max= 1.47D-01 Root I= 7 Norm= 3.62D-01 Max= 1.30D-01 Root I= 8 Norm= 3.62D-01 Max= 1.42D-01 Root I= 9 Norm= 3.80D-01 Max= 1.39D-01 Root I= 10 Norm= 5.50D-01 Max= 1.57D-01 Root I= 11 Norm= 7.55D-01 Max= 6.60D-01 Root I= 12 Norm= 7.55D-01 Max= 6.62D-01 Root I= 13 Norm= 8.71D-01 Max= 7.92D-01 Root I= 14 Norm= 8.71D-01 Max= 7.80D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 7.962552581353 Root 2 = 9.153072747313 Root 3 = 13.576615489686 Root 4 = 14.587543372156 Root 5 = 16.566624030147 Root 6 = 16.566624030147 Root 7 = 16.834448209494 Root 8 = 16.834448209494 Root 9 = 18.351031607011 Root 10 = 20.421465196683 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.63D-01 Max= 2.60D-02 Root I= 2 Norm= 2.54D-01 Max= 3.95D-02 Root I= 3 Norm= 2.38D-01 Max= 5.64D-02 Root I= 4 Norm= 3.16D-01 Max= 8.21D-02 Root I= 5 Norm= 1.05D-01 Max= 5.19D-02 Root I= 6 Norm= 1.05D-01 Max= 4.93D-02 Root I= 7 Norm= 1.27D-01 Max= 5.90D-02 Root I= 8 Norm= 1.27D-01 Max= 6.85D-02 Root I= 9 Norm= 2.30D-01 Max= 5.62D-02 Root I= 10 Norm= 2.85D-01 Max= 7.21D-02 Root I= 11 Norm= 6.43D-01 Max= 4.57D-01 Root I= 12 Norm= 6.43D-01 Max= 5.11D-01 Root I= 13 Norm= 6.87D-01 Max= 3.57D-01 Root I= 14 Norm= 6.87D-01 Max= 3.66D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 7.871424489527 Root 2 = 8.436894568237 Root 3 = 13.046194306804 Root 4 = 13.352196359674 Root 5 = 16.378716414159 Root 6 = 16.378716414159 Root 7 = 16.517533795739 Root 8 = 16.517533795739 Root 9 = 17.998359630487 Root 10 = 18.845864336189 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.96D-02 Max= 4.51D-03 Root I= 2 Norm= 4.94D-02 Max= 8.79D-03 Root I= 3 Norm= 7.65D-02 Max= 1.48D-02 Root I= 4 Norm= 1.22D-01 Max= 2.04D-02 Root I= 5 Norm= 2.90D-02 Max= 6.98D-03 Root I= 6 Norm= 2.90D-02 Max= 6.83D-03 Root I= 7 Norm= 3.23D-02 Max= 9.75D-03 Root I= 8 Norm= 3.23D-02 Max= 9.76D-03 Root I= 9 Norm= 6.58D-02 Max= 1.47D-02 Root I= 10 Norm= 1.80D-01 Max= 4.27D-02 Root I= 11 Norm= 6.16D-01 Max= 4.92D-01 Root I= 12 Norm= 6.16D-01 Max= 4.92D-01 Root I= 13 Norm= 6.27D-01 Max= 3.45D-01 Root I= 14 Norm= 6.27D-01 Max= 3.44D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 7.871973640723 Root 2 = 8.406673870023 Root 3 = 13.014649654722 Root 4 = 13.212887931622 Root 5 = 16.367887430555 Root 6 = 16.367887430555 Root 7 = 16.498259683803 Root 8 = 16.498259683803 Root 9 = 17.953440040727 Root 10 = 18.433880617606 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.77D-03 Max= 6.97D-04 Root I= 2 Norm= 8.88D-03 Max= 2.33D-03 Root I= 3 Norm= 1.72D-02 Max= 2.48D-03 Root I= 4 Norm= 2.94D-02 Max= 4.96D-03 Root I= 5 Norm= 6.82D-03 Max= 1.64D-03 Root I= 6 Norm= 6.82D-03 Max= 1.53D-03 Root I= 7 Norm= 6.69D-03 Max= 1.96D-03 Root I= 8 Norm= 6.69D-03 Max= 1.96D-03 Root I= 9 Norm= 2.22D-02 Max= 4.99D-03 Root I= 10 Norm= 5.73D-02 Max= 1.02D-02 Root I= 11 Norm= 6.96D-01 Max= 5.44D-01 Root I= 12 Norm= 6.96D-01 Max= 4.32D-01 Root I= 13 Norm= 6.25D-01 Max= 3.33D-01 Root I= 14 Norm= 6.25D-01 Max= 3.34D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 7.872043710179 Root 2 = 8.404365854458 Root 3 = 13.008218558352 Root 4 = 13.201822169048 Root 5 = 16.364182509359 Root 6 = 16.364182509359 Root 7 = 16.494529870747 Root 8 = 16.494529870747 Root 9 = 17.945383819107 Root 10 = 18.412822100010 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.46D-04 Max= 7.39D-05 Root I= 2 Norm= 1.33D-03 Max= 4.33D-04 Root I= 3 Norm= 2.90D-03 Max= 5.89D-04 Root I= 4 Norm= 5.09D-03 Max= 1.02D-03 Root I= 5 Norm= 1.11D-03 Max= 2.79D-04 Root I= 6 Norm= 1.11D-03 Max= 2.78D-04 Root I= 7 Norm= 1.44D-03 Max= 3.01D-04 Root I= 8 Norm= 1.44D-03 Max= 2.37D-04 Root I= 9 Norm= 4.87D-03 Max= 1.16D-03 Root I= 10 Norm= 1.30D-02 Max= 2.63D-03 Root I= 11 Norm= 6.15D-01 Max= 3.59D-01 Root I= 12 Norm= 6.15D-01 Max= 3.49D-01 Root I= 13 Norm= 6.88D-01 Max= 3.57D-01 Root I= 14 Norm= 6.88D-01 Max= 4.04D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 7.872046004964 Root 2 = 8.404443272898 Root 3 = 13.007346349227 Root 4 = 13.199604218481 Root 5 = 16.363827467502 Root 6 = 16.363827467502 Root 7 = 16.494194541353 Root 8 = 16.494194541353 Root 9 = 17.944143144222 Root 10 = 18.413923756683 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 6.89D-05 Max= 1.02D-05 Root I= 2 Norm= 1.52D-04 Max= 5.07D-05 Root I= 3 Norm= 4.95D-04 Max= 9.04D-05 Root I= 4 Norm= 1.05D-03 Max= 2.39D-04 Root I= 5 Norm= 1.44D-04 Max= 2.24D-05 Root I= 6 Norm= 1.44D-04 Max= 2.21D-05 Root I= 7 Norm= 2.03D-04 Max= 4.11D-05 Root I= 8 Norm= 2.03D-04 Max= 3.22D-05 Root I= 9 Norm= 9.90D-04 Max= 2.19D-04 Root I= 10 Norm= 3.19D-03 Max= 5.25D-04 Root I= 11 Norm= 6.16D-01 Max= 4.16D-01 Root I= 12 Norm= 6.16D-01 Max= 4.40D-01 Root I= 13 Norm= 6.80D-01 Max= 3.58D-01 Root I= 14 Norm= 6.80D-01 Max= 4.00D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 7.872046826494 Root 2 = 8.404470969902 Root 3 = 13.007244357263 Root 4 = 13.199407303830 Root 5 = 16.363837421588 Root 6 = 16.363837421588 Root 7 = 16.494229337985 Root 8 = 16.494229337985 Root 9 = 17.943972754990 Root 10 = 18.413751468283 Norms of the Right Residuals Root I= 1 Norm= 6.04D-06 Max= 8.59D-07 Root I= 2 Norm= 2.65D-05 Max= 6.39D-06 Root I= 3 Norm= 9.15D-05 Max= 1.58D-05 Root I= 4 Norm= 1.68D-04 Max= 2.84D-05 Root I= 5 Norm= 1.20D-05 Max= 2.15D-06 Root I= 6 Norm= 1.20D-05 Max= 2.16D-06 Root I= 7 Norm= 1.69D-05 Max= 3.41D-06 Root I= 8 Norm= 1.67D-05 Max= 3.18D-06 Root I= 9 Norm= 2.28D-04 Max= 3.36D-05 Root I= 10 Norm= 7.80D-04 Max= 1.32D-04 New vectors created: 9 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 103, NOld= 94, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 7.872046834761 Root 2 = 8.404476000481 Root 3 = 13.007239627457 Root 4 = 13.199385241698 Root 5 = 16.363837832936 Root 6 = 16.363837833073 Root 7 = 16.494229377846 Root 8 = 16.494229378685 Root 9 = 17.943951293307 Root 10 = 18.413669216693 Norms of the Right Residuals Root I= 1 Norm= 5.80D-06 Max= 7.83D-07 Root I= 2 Norm= 3.42D-06 Max= 5.81D-07 Root I= 3 Norm= 1.08D-05 Max= 1.68D-06 Root I= 4 Norm= 2.74D-05 Max= 5.77D-06 Root I= 5 Norm= 1.42D-06 Max= 2.69D-07 Root I= 6 Norm= 1.42D-06 Max= 2.44D-07 Root I= 7 Norm= 2.30D-06 Max= 2.91D-07 Root I= 8 Norm= 2.32D-06 Max= 3.26D-07 Root I= 9 Norm= 4.92D-05 Max= 1.11D-05 Root I= 10 Norm= 1.07D-04 Max= 1.54D-05 New vectors created: 9 Right Eigenvector. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 103, NNew= 9 Right eigenvalues (eV) at iteration 9 Root 1 = 7.872046833689 Root 2 = 8.404476057610 Root 3 = 13.007239432657 Root 4 = 13.199386387098 Root 5 = 16.363837951282 Root 6 = 16.363837951282 Root 7 = 16.494229416117 Root 8 = 16.494229416117 Root 9 = 17.943951347862 Root 10 = 18.413671135796 Norms of the Right Residuals Root I= 1 Norm= 5.78D-06 Max= 7.54D-07 Root I= 2 Norm= 4.79D-07 Max= 1.08D-07 Root I= 3 Norm= 9.12D-07 Max= 1.64D-07 Root I= 4 Norm= 2.96D-06 Max= 5.52D-07 Root I= 5 Norm= 2.88D-07 Max= 3.58D-08 Root I= 6 Norm= 2.64D-07 Max= 3.78D-08 Root I= 7 Norm= 3.79D-07 Max= 5.20D-08 Root I= 8 Norm= 3.71D-07 Max= 4.53D-08 Root I= 9 Norm= 8.97D-06 Max= 2.07D-06 Root I= 10 Norm= 9.92D-06 Max= 1.74D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 112, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 7.872046833689 Root 2 = 8.404476057610 Root 3 = 13.007239432657 Root 4 = 13.199386387098 Root 5 = 16.363837947810 Root 6 = 16.363837947810 Root 7 = 16.494229461075 Root 8 = 16.494229463031 Root 9 = 17.943951347862 Root 10 = 18.413671135796 Norms of the Right Residuals Root I= 1 Norm= 5.78D-06 Max= 7.54D-07 Root I= 2 Norm= 4.79D-07 Max= 1.08D-07 Root I= 3 Norm= 9.12D-07 Max= 1.64D-07 Root I= 4 Norm= 2.96D-06 Max= 5.52D-07 Root I= 5 Norm= 3.21D-07 Max= 4.37D-08 Root I= 6 Norm= 3.47D-07 Max= 4.85D-08 Root I= 7 Norm= 1.95D-07 Max= 2.29D-08 Root I= 8 Norm= 1.88D-07 Max= 3.20D-08 Root I= 9 Norm= 8.97D-06 Max= 2.07D-06 Root I= 10 Norm= 9.92D-06 Max= 1.74D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 116, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 7.872046833689 Root 2 = 8.404476057610 Root 3 = 13.007239432657 Root 4 = 13.199386387097 Root 5 = 16.363837946189 Root 6 = 16.363837947355 Root 7 = 16.494229463024 Root 8 = 16.494229463024 Root 9 = 17.943951347862 Root 10 = 18.413671135796 Norms of the Right Residuals Root I= 1 Norm= 5.78D-06 Max= 7.54D-07 Root I= 2 Norm= 4.79D-07 Max= 1.08D-07 Root I= 3 Norm= 9.12D-07 Max= 1.64D-07 Root I= 4 Norm= 2.96D-06 Max= 5.52D-07 Root I= 5 Norm= 7.59D-08 Max= 1.26D-08 Root I= 6 Norm= 1.44D-07 Max= 2.00D-08 Root I= 7 Norm= 1.61D-07 Max= 3.18D-08 Root I= 8 Norm= 1.59D-07 Max= 1.94D-08 Root I= 9 Norm= 8.97D-06 Max= 2.07D-06 Root I= 10 Norm= 9.92D-06 Max= 1.74D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 120, NNew= 2 Right eigenvalues (eV) at iteration 12 Root 1 = 7.872046833689 Root 2 = 8.404476057610 Root 3 = 13.007239432657 Root 4 = 13.199386387098 Root 5 = 16.363837944639 Root 6 = 16.363837946237 Root 7 = 16.494229462966 Root 8 = 16.494229463549 Root 9 = 17.943951347862 Root 10 = 18.413671135796 Norms of the Right Residuals Root I= 1 Norm= 5.78D-06 Max= 7.54D-07 Root I= 2 Norm= 4.79D-07 Max= 1.08D-07 Root I= 3 Norm= 9.12D-07 Max= 1.64D-07 Root I= 4 Norm= 2.96D-06 Max= 5.52D-07 Root I= 5 Norm= 1.33D-07 Max= 1.94D-08 Root I= 6 Norm= 7.45D-08 Max= 1.12D-08 Root I= 7 Norm= 2.11D-07 Max= 3.36D-08 Root I= 8 Norm= 2.23D-07 Max= 4.46D-08 Root I= 9 Norm= 8.97D-06 Max= 2.07D-06 Root I= 10 Norm= 9.92D-06 Max= 1.74D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 124, NOld= 122, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 7.872046833689 Root 2 = 8.404476057610 Root 3 = 13.007239432657 Root 4 = 13.199386387098 Root 5 = 16.363837944639 Root 6 = 16.363837946237 Root 7 = 16.494229463107 Root 8 = 16.494229464893 Root 9 = 17.943951347862 Root 10 = 18.413671135796 Norms of the Right Residuals Root I= 1 Norm= 5.78D-06 Max= 7.54D-07 Root I= 2 Norm= 4.79D-07 Max= 1.08D-07 Root I= 3 Norm= 9.12D-07 Max= 1.64D-07 Root I= 4 Norm= 2.96D-06 Max= 5.52D-07 Root I= 5 Norm= 1.33D-07 Max= 1.94D-08 Root I= 6 Norm= 7.45D-08 Max= 1.12D-08 Root I= 7 Norm= 1.36D-07 Max= 1.78D-08 Root I= 8 Norm= 1.17D-07 Max= 2.11D-08 Root I= 9 Norm= 8.97D-06 Max= 2.07D-06 Root I= 10 Norm= 9.92D-06 Max= 1.74D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.289292410634 7.872046833689 157.499301212746 2 0.308858825435 8.404476057610 147.521614306616 3 0.478007274431 13.007239432657 95.319370558148 4 0.485068545384 13.199386387098 93.931781300981 5 0.601360005376 16.363837944639 75.767181245290 6 0.601360005435 16.363837946237 75.767181237891 7 0.606151805718 16.494229463107 75.168220388422 8 0.606151805783 16.494229464893 75.168220380281 9 0.659428106996 17.943951347862 69.095253959642 10 0.676689992328 18.413671135796 67.332682672373 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 7.8720 eV 157.50 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.670282 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.670282 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 0.167611 1 1 1 1 7 1 2 1 0.167611 ---------------------------------------------- Excited State 2: Singlet-A 8.4045 eV 147.52 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.172186 1 1 7 1 0.144537 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.172186 1 1 7 1 0.144537 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.924111 1 1 1 1 2 1 4 1 -0.121134 1 1 1 1 4 1 2 1 -0.121134 ---------------------------------------------- Excited State 3: Singlet-A 13.0072 eV 95.32 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.540952 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.540952 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.435469 1 1 1 1 3 1 2 1 -0.435469 ---------------------------------------------- Excited State 4: Singlet-A 13.1994 eV 93.93 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.567619 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.567619 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.277613 1 1 1 1 2 1 4 1 0.333838 1 1 1 1 4 1 2 1 0.333838 1 1 1 1 4 1 4 1 0.182859 ---------------------------------------------- Excited State 5: Singlet-A 16.3638 eV 75.77 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.591932 1 1 6 1 0.198160 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.591932 1 1 6 1 0.198160 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.235023 1 1 1 1 2 1 9 1 -0.215449 1 1 1 1 8 1 2 1 -0.235023 1 1 1 1 9 1 2 1 -0.215449 ---------------------------------------------- Excited State 6: Singlet-A 16.3638 eV 75.77 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.393212 1 1 6 1 -0.484805 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.393212 1 1 6 1 -0.484805 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.119314 1 1 1 1 2 1 9 1 -0.295666 1 1 1 1 8 1 2 1 0.119314 1 1 1 1 9 1 2 1 -0.295666 ---------------------------------------------- Excited State 7: Singlet-A 16.4942 eV 75.17 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.298279 1 1 9 1 0.349015 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.298279 1 1 9 1 0.349015 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.183626 1 1 1 1 2 1 6 1 0.491062 1 1 1 1 5 1 2 1 -0.183626 1 1 1 1 6 1 2 1 0.491062 ---------------------------------------------- Excited State 8: Singlet-A 16.4942 eV 75.17 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.218905 1 1 9 1 -0.403562 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.218905 1 1 9 1 -0.403562 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.524251 1 1 1 1 4 1 5 1 0.106684 1 1 1 1 5 1 2 1 0.524251 1 1 1 1 5 1 4 1 0.106684 ---------------------------------------------- Excited State 9: Singlet-A 17.9440 eV 69.10 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.638849 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.638849 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.216212 1 1 1 1 2 1 4 1 -0.132366 1 1 1 1 2 1 10 1 -0.183666 1 1 1 1 4 1 2 1 -0.132366 1 1 1 1 10 1 2 1 -0.183666 ---------------------------------------------- Excited State 10: Singlet-A 18.4137 eV 67.33 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.354868 1 1 10 1 0.183745 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.354868 1 1 10 1 0.183745 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.373535 1 1 1 1 2 1 7 1 -0.405831 1 1 1 1 3 1 2 1 0.373535 1 1 1 1 4 1 7 1 -0.147916 1 1 1 1 7 1 2 1 -0.405831 1 1 1 1 7 1 4 1 -0.147916 Total Energy, E(EOM-CCSD) = -0.334229143970 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:52:38 2020, MaxMem= 33554432 cpu: 8.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 36 4.346370 Leave Link 108 at Fri Dec 4 12:52:38 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.300000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.300000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 189.5860493 189.5860493 Leave Link 202 at Fri Dec 4 12:52:38 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2300770472 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:52:38 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.71D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:52:38 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:52:38 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:52:39 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.986601369887722 Leave Link 401 at Fri Dec 4 12:52:39 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071765. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.890495414617382 DIIS: error= 1.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.890495414617382 IErMin= 1 ErrMin= 1.03D-03 ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-06 BMatP= 6.16D-06 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.600 Goal= None Shift= 0.000 GapD= 1.600 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.96D-05 MaxDP=1.42D-03 OVMax= 2.58D-03 Cycle 2 Pass 1 IDiag 1: E=-0.890508178487856 Delta-E= -0.000012763870 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.890508178487856 IErMin= 2 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 6.16D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.161D+00 0.116D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.160D+00 0.116D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=4.49D-04 DE=-1.28D-05 OVMax= 6.88D-04 Cycle 3 Pass 1 IDiag 1: E=-0.890508800680718 Delta-E= -0.000000622193 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.890508800680718 IErMin= 3 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 1.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-01-0.248D+00 0.122D+01 Coeff: 0.267D-01-0.248D+00 0.122D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=8.93D-05 DE=-6.22D-07 OVMax= 9.86D-05 Cycle 4 Pass 1 IDiag 1: E=-0.890508811221968 Delta-E= -0.000000010541 Rises=F Damp=F DIIS: error= 9.57D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.890508811221968 IErMin= 4 ErrMin= 9.57D-07 ErrMax= 9.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 2.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-02 0.289D-01-0.187D+00 0.116D+01 Coeff: -0.275D-02 0.289D-01-0.187D+00 0.116D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=7.47D-06 DE=-1.05D-08 OVMax= 5.62D-06 Cycle 5 Pass 1 IDiag 1: E=-0.890508811261686 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 4.38D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.890508811261686 IErMin= 5 ErrMin= 4.38D-08 ErrMax= 4.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-14 BMatP= 1.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-03-0.253D-02 0.173D-01-0.130D+00 0.112D+01 Coeff: 0.228D-03-0.253D-02 0.173D-01-0.130D+00 0.112D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=2.28D-07 DE=-3.97D-11 OVMax= 1.90D-07 Cycle 6 Pass 1 IDiag 1: E=-0.890508811261739 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.52D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.890508811261739 IErMin= 6 ErrMin= 4.52D-09 ErrMax= 4.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-16 BMatP= 2.32D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-04 0.345D-03-0.239D-02 0.194D-01-0.203D+00 0.119D+01 Coeff: -0.305D-04 0.345D-03-0.239D-02 0.194D-01-0.203D+00 0.119D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=7.65D-10 MaxDP=1.01D-08 DE=-5.35D-14 OVMax= 1.91D-08 SCF Done: E(RHF) = -0.890508811262 A.U. after 6 cycles NFock= 6 Conv=0.77D-09 -V/T= 2.3612 KE= 6.541875755825D-01 PE=-2.162193538432D+00 EE= 3.874201043749D-01 Leave Link 502 at Fri Dec 4 12:52:40 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12387831D+02 Leave Link 801 at Fri Dec 4 12:52:40 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.999902593434597 Root 2 : 12.055102730799380 Root 3 : 12.842651452947290 Root 4 : 15.598550522274040 Root 5 : 15.604667761641140 Root 6 : 15.604667761641210 Root 7 : 18.152634564238910 Root 8 : 18.152634564238980 Root 9 : 23.740642305435900 Root 10 : 32.941135966698450 Root 11 : 35.078848187710140 Root 12 : 50.361137466474650 Root 13 : 50.361137466474950 Root 14 : 51.898614208651010 Root 15 : 51.898614208651050 Root 16 : 52.675181144272760 Root 17 : 52.821204427572620 Root 18 : 55.068656215642830 Root 19 : 55.592494766527270 Root 20 : 55.592494766527440 Root 21 : 56.799375383677610 Root 22 : 56.799375383677680 Root 23 : 57.243567716251070 Root 24 : 57.243567716251450 Root 25 : 60.105978919767810 Root 26 : 60.105978919767870 Root 27 : 71.629149843627720 Root 28 : 84.543902691738940 Root 29 : 84.581282742658060 Root 30 : 119.479551835728200 Root 31 : 119.976609893028300 Root 32 : 119.976609893029700 Root 33 : 121.261283054864600 Root 34 : 121.261283054866200 Root 35 : 126.532489691573000 Root 36 : 162.820866041775800 Root 37 : 163.022145194550100 Root 38 : 163.022145194550900 Root 39 : 163.122839796807200 Root 40 : 163.122839796808000 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 has converged. New state 6 was old state 5 Root 6 has converged. Root 7 not converged, maximum delta is 0.503120880986888 Root 8 not converged, maximum delta is 0.503120880986888 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.999862527875026 Change is -0.000040065559572 Root 2 : 12.055060287009560 Change is -0.000042443789819 Root 3 : 12.842594710336900 Change is -0.000056742610388 Root 4 : 15.598530769085460 Change is -0.000019753188581 Root 5 : 15.604656215813460 Change is -0.000011545827746 Root 6 : 15.604656215813480 Change is -0.000011545827652 Root 7 : 18.152624846788080 Change is -0.000009717450826 Root 8 : 18.152624846788220 Change is -0.000009717450762 Root 9 : 23.740628380895580 Change is -0.000013924540319 Root 10 : 32.941023173992550 Change is -0.000112792705909 Root 11 : 35.078726496409840 Change is -0.000121691300291 Root 12 : 50.361078950076800 Change is -0.000058516397847 Root 13 : 50.361078950077210 Change is -0.000058516397738 Root 14 : 51.898521925041150 Change is -0.000092283609897 Root 15 : 51.898521925041360 Change is -0.000092283609649 Root 16 : 52.675070412139620 Change is -0.000110732133145 Root 17 : 52.821102473031400 Change is -0.000101954541234 Root 18 : 55.068577807322160 Change is -0.000078408320668 Root 19 : 55.592383593219790 Change is -0.000111173307477 Root 20 : 55.592383593219910 Change is -0.000111173307525 Root 21 : 56.799250386343030 Change is -0.000124997334578 Root 22 : 56.799250386343250 Change is -0.000124997334433 Root 23 : 57.243412736764360 Change is -0.000154979486716 Root 24 : 57.243412736764720 Change is -0.000154979486728 Root 25 : 60.105826742120260 Change is -0.000152177647614 Root 26 : 60.105826742120300 Change is -0.000152177647506 Root 27 : 71.628972195992670 Change is -0.000177647635030 Root 28 : 84.543276103943500 Change is -0.000626587795440 Root 29 : 84.580642260098120 Change is -0.000640482559952 Root 30 : 119.479124369431900 Change is -0.000427466296341 Root 31 : 119.976169080733600 Change is -0.000440812294625 Root 32 : 119.976169080735200 Change is -0.000440812294528 Root 33 : 121.260834843573800 Change is -0.000448211290781 Root 34 : 121.260834843575400 Change is -0.000448211290805 Root 35 : 126.532046839572400 Change is -0.000442852000601 Root 36 : 162.820862261195200 Change is -0.000003780580637 Root 37 : 163.022143907834200 Change is -0.000001286716676 Root 38 : 163.022143907834300 Change is -0.000001286715878 Root 39 : 163.122838026646700 Change is -0.000001770160556 Root 40 : 163.122838026646700 Change is -0.000001770161209 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.1320 9.8092 1.4419 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1616 0.0261 0.0082 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.2710 -0.8130 0.0000 2.2764 0.8703 6 0.8130 1.2710 0.0000 2.2764 0.8703 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.4691 0.2201 0.1280 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.2542 0.0646 0.1953 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1187 0.0141 0.0199 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.4997 0.3196 0.0000 0.3519 0.4090 6 -0.3196 -0.4997 0.0000 0.3519 0.4090 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3742 0.1400 0.1070 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 -0.6946 -1.0859 0.0000 6 1.0859 -0.6946 0.0000 7 -0.5258 0.9179 0.0000 8 -0.9179 -0.5258 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1048 0.0000 0.0000 0.0000 2 -0.9024 -0.9024 -0.6597 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.5160 0.0000 0.0000 0.0000 4 -0.0753 -0.0753 2.3893 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.0859 0.6946 6 0.0000 0.0000 0.0000 0.0000 -0.6946 -1.0859 7 0.0000 0.0000 0.0000 0.0000 1.3154 0.7535 8 0.0000 0.0000 0.0000 0.0000 -0.7535 1.3154 9 0.0000 0.0000 -1.6266 0.0000 0.0000 0.0000 10 0.0205 0.0205 0.5605 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 624.3178 -624.3167 0.0000 0.0004 6 -624.3167 624.3178 0.0000 0.0004 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.7961 0.7961 0.5307 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0192 -0.0192 -0.0128 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.6351 -0.2599 0.0000 0.8950 0.5966 6 -0.2599 -0.6351 0.0000 0.8950 0.5966 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.1756 0.1756 0.1170 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.9999 eV 206.65 nm f=1.4419 =0.000 1 -> 2 0.70004 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.0551 eV 102.85 nm f=0.0000 =0.000 1 -> 3 0.70640 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.8426 eV 96.54 nm f=0.0082 =0.000 1 -> 4 0.69998 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.5985 eV 79.48 nm f=0.0000 =0.000 1 -> 7 0.70609 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.6047 eV 79.45 nm f=0.8703 =0.000 1 -> 6 0.70633 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.6047 eV 79.45 nm f=0.8703 =0.000 1 -> 5 0.70633 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 18.1526 eV 68.30 nm f=0.0000 =0.000 1 -> 8 0.67079 1 -> 9 0.22338 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 18.1526 eV 68.30 nm f=0.0000 =0.000 1 -> 8 -0.22338 1 -> 9 0.67079 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 23.7406 eV 52.22 nm f=0.1280 =0.000 1 -> 10 0.70567 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.9410 eV 37.64 nm f=0.0000 =0.000 1 -> 11 0.70650 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.320051568280 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:52:42 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12387831D+02 Leave Link 801 at Fri Dec 4 12:52:43 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275949 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.8206857654D-01 E2= -0.6340444385D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1040225253D+01 E2 = -0.6340444385D-01 EUMP2 = -0.95391325511012D+00 Leave Link 804 at Fri Dec 4 12:52:43 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.52035125D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.5639255D-01 conv= 1.00D-06. RLE energy= -0.0937263865 E3= -0.25843060D-01 EUMP3= -0.97975631486D+00 E4(DQ)= -0.14749749D-01 UMP4(DQ)= -0.99450606430D+00 E4(SDQ)= -0.18282142D-01 UMP4(SDQ)= -0.99803845710D+00 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.83917144E-01 E(Corr)= -0.97442595545 NORM(A)= 0.11184529D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.0634084D-02 conv= 1.00D-06. RLE energy= -0.1252291103 DE(Corr)= -0.10678256 E(CORR)= -0.99729137123 Delta=-2.29D-02 NORM(A)= 0.12233585D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4452550D-02 conv= 1.00D-06. RLE energy= -0.1160350344 DE(Corr)= -0.12059858 E(CORR)= -1.0111073962 Delta=-1.38D-02 NORM(A)= 0.11925830D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.9812614D-03 conv= 1.00D-06. RLE energy= -0.1197816988 DE(Corr)= -0.11766270 E(CORR)= -1.0081715100 Delta= 2.94D-03 NORM(A)= 0.12064346D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.9413567D-03 conv= 1.00D-06. RLE energy= -0.1189047871 DE(Corr)= -0.11934260 E(CORR)= -1.0098514069 Delta=-1.68D-03 NORM(A)= 0.12030563D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1768821D-04 conv= 1.00D-06. RLE energy= -0.1189599777 DE(Corr)= -0.11893464 E(CORR)= -1.0094434511 Delta= 4.08D-04 NORM(A)= 0.12032723D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2966795D-05 conv= 1.00D-06. RLE energy= -0.1189688370 DE(Corr)= -0.11896556 E(CORR)= -1.0094743663 Delta=-3.09D-05 NORM(A)= 0.12033008D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.6644098D-06 conv= 1.00D-06. RLE energy= -0.1189690985 DE(Corr)= -0.11896898 E(CORR)= -1.0094777960 Delta=-3.43D-06 NORM(A)= 0.12033012D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.4426457D-07 conv= 1.00D-06. RLE energy= -0.1189691853 DE(Corr)= -0.11896916 E(CORR)= -1.0094779690 Delta=-1.73D-07 NORM(A)= 0.12033014D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1063825D-07 conv= 1.00D-06. RLE energy= -0.1189692491 DE(Corr)= -0.11896921 E(CORR)= -1.0094780181 Delta=-4.91D-08 NORM(A)= 0.12033017D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.7594091D-08 conv= 1.00D-06. RLE energy= -0.1189692270 DE(Corr)= -0.11896924 E(CORR)= -1.0094780495 Delta=-3.13D-08 NORM(A)= 0.12033016D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7342407D-08 conv= 1.00D-06. RLE energy= -0.1189692335 DE(Corr)= -0.11896923 E(CORR)= -1.0094780410 Delta= 8.49D-09 NORM(A)= 0.12033016D+01 CI/CC converged in 12 iterations to DelEn= 8.49D-09 Conv= 1.00D-08 ErrA1= 1.73D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.612082D+00 ABAB 1 1 2 4 -0.143682D+00 ABAB 1 1 4 2 -0.143682D+00 Largest amplitude= 6.12D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.413875222368 Root 2 = 15.064372716937 Root 3 = 16.192411045948 Root 4 = 18.673001097122 Root 5 = 18.673001097122 Root 6 = 18.714100155872 Root 7 = 21.294933068171 Root 8 = 21.294933068172 Root 9 = 26.928185363968 Root 10 = 36.225767750023 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.49D-01 Max= 1.15D-01 Root I= 2 Norm= 3.77D-01 Max= 1.20D-01 Root I= 3 Norm= 4.64D-01 Max= 1.24D-01 Root I= 4 Norm= 3.45D-01 Max= 1.48D-01 Root I= 5 Norm= 3.45D-01 Max= 1.38D-01 Root I= 6 Norm= 3.83D-01 Max= 1.45D-01 Root I= 7 Norm= 3.59D-01 Max= 1.11D-01 Root I= 8 Norm= 3.59D-01 Max= 1.12D-01 Root I= 9 Norm= 3.82D-01 Max= 1.41D-01 Root I= 10 Norm= 5.51D-01 Max= 1.60D-01 Root I= 11 Norm= 8.09D-01 Max= 5.99D-01 Root I= 12 Norm= 8.09D-01 Max= 6.54D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 7.983626462791 Root 2 = 9.043887349820 Root 3 = 13.540431330669 Root 4 = 15.039638851465 Root 5 = 16.577853861841 Root 6 = 16.577853861841 Root 7 = 17.320495911572 Root 8 = 17.320495911572 Root 9 = 18.069539641437 Root 10 = 19.958927128774 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.63D-01 Max= 2.74D-02 Root I= 2 Norm= 2.33D-01 Max= 3.71D-02 Root I= 3 Norm= 2.40D-01 Max= 5.78D-02 Root I= 4 Norm= 3.49D-01 Max= 8.03D-02 Root I= 5 Norm= 1.09D-01 Max= 5.32D-02 Root I= 6 Norm= 1.09D-01 Max= 5.36D-02 Root I= 7 Norm= 3.09D-01 Max= 4.99D-02 Root I= 8 Norm= 3.10D-01 Max= 4.97D-02 Root I= 9 Norm= 1.82D-01 Max= 3.77D-02 Root I= 10 Norm= 2.75D-01 Max= 6.68D-02 Root I= 11 Norm= 6.70D-01 Max= 5.37D-01 Root I= 12 Norm= 6.70D-01 Max= 4.67D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 7.903485850616 Root 2 = 8.388786873349 Root 3 = 13.014131661481 Root 4 = 13.396910598745 Root 5 = 16.383581462686 Root 6 = 16.383581462686 Root 7 = 16.495808442567 Root 8 = 16.495808442567 Root 9 = 17.848697628492 Root 10 = 18.680543211203 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.36D-02 Max= 1.55D-02 Root I= 2 Norm= 4.41D-02 Max= 7.31D-03 Root I= 3 Norm= 8.20D-02 Max= 1.66D-02 Root I= 4 Norm= 1.40D-01 Max= 2.48D-02 Root I= 5 Norm= 2.91D-02 Max= 8.19D-03 Root I= 6 Norm= 2.91D-02 Max= 8.28D-03 Root I= 7 Norm= 7.45D-02 Max= 1.36D-02 Root I= 8 Norm= 7.10D-02 Max= 1.27D-02 Root I= 9 Norm= 5.22D-02 Max= 9.95D-03 Root I= 10 Norm= 1.65D-01 Max= 3.36D-02 Root I= 11 Norm= 6.18D-01 Max= 4.39D-01 Root I= 12 Norm= 6.18D-01 Max= 4.59D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 7.891212156760 Root 2 = 8.360784969754 Root 3 = 12.980920274598 Root 4 = 13.207598105502 Root 5 = 16.371689206343 Root 6 = 16.371689206343 Root 7 = 16.454561790234 Root 8 = 16.454561790234 Root 9 = 17.820932782555 Root 10 = 18.356106115148 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.61D-03 Max= 1.14D-03 Root I= 2 Norm= 7.81D-03 Max= 1.68D-03 Root I= 3 Norm= 1.84D-02 Max= 3.97D-03 Root I= 4 Norm= 3.43D-02 Max= 5.20D-03 Root I= 5 Norm= 7.28D-03 Max= 1.74D-03 Root I= 6 Norm= 7.28D-03 Max= 1.55D-03 Root I= 7 Norm= 5.12D-02 Max= 1.11D-02 Root I= 8 Norm= 5.34D-02 Max= 1.17D-02 Root I= 9 Norm= 1.62D-02 Max= 3.71D-03 Root I= 10 Norm= 6.92D-02 Max= 1.06D-02 Root I= 11 Norm= 7.30D-01 Max= 5.55D-01 Root I= 12 Norm= 7.30D-01 Max= 4.96D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 7.892200820588 Root 2 = 8.358282111153 Root 3 = 12.976014315598 Root 4 = 13.190431950424 Root 5 = 16.367803743651 Root 6 = 16.367803743651 Root 7 = 16.441348317423 Root 8 = 16.441348317444 Root 9 = 17.814561171341 Root 10 = 18.332552390061 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.07D-03 Max= 1.55D-04 Root I= 2 Norm= 1.20D-03 Max= 3.18D-04 Root I= 3 Norm= 2.89D-03 Max= 5.09D-04 Root I= 4 Norm= 6.73D-03 Max= 1.15D-03 Root I= 5 Norm= 1.11D-03 Max= 2.78D-04 Root I= 6 Norm= 1.11D-03 Max= 2.79D-04 Root I= 7 Norm= 4.31D-03 Max= 5.77D-04 Root I= 8 Norm= 4.31D-03 Max= 5.70D-04 Root I= 9 Norm= 3.45D-03 Max= 7.92D-04 Root I= 10 Norm= 1.27D-02 Max= 2.29D-03 Root I= 11 Norm= 6.15D-01 Max= 4.52D-01 Root I= 12 Norm= 6.15D-01 Max= 4.48D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 7.892310849420 Root 2 = 8.358278874999 Root 3 = 12.975468254061 Root 4 = 13.187152925020 Root 5 = 16.367463563711 Root 6 = 16.367463563711 Root 7 = 16.440143036968 Root 8 = 16.440143036968 Root 9 = 17.813788925992 Root 10 = 18.334588748275 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.26D-04 Max= 1.73D-05 Root I= 2 Norm= 1.06D-04 Max= 3.82D-05 Root I= 3 Norm= 4.12D-04 Max= 5.16D-05 Root I= 4 Norm= 1.29D-03 Max= 2.54D-04 Root I= 5 Norm= 1.43D-04 Max= 2.28D-05 Root I= 6 Norm= 1.43D-04 Max= 2.13D-05 Root I= 7 Norm= 9.73D-04 Max= 1.76D-04 Root I= 8 Norm= 1.11D-03 Max= 1.79D-04 Root I= 9 Norm= 6.62D-04 Max= 1.53D-04 Root I= 10 Norm= 2.38D-03 Max= 3.31D-04 Root I= 11 Norm= 6.25D-01 Max= 4.77D-01 Root I= 12 Norm= 6.25D-01 Max= 4.34D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 7.892321121844 Root 2 = 8.358311634554 Root 3 = 12.975415172215 Root 4 = 13.186929954094 Root 5 = 16.367475855196 Root 6 = 16.367475855196 Root 7 = 16.439969464354 Root 8 = 16.439969464354 Root 9 = 17.813701040741 Root 10 = 18.334586864159 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.64D-05 Max= 2.44D-06 Root I= 2 Norm= 2.08D-05 Max= 7.25D-06 Root I= 3 Norm= 5.38D-05 Max= 7.43D-06 Root I= 4 Norm= 2.00D-04 Max= 3.27D-05 Root I= 5 Norm= 1.33D-05 Max= 2.33D-06 Root I= 6 Norm= 1.33D-05 Max= 2.54D-06 Root I= 7 Norm= 1.29D-04 Max= 1.83D-05 Root I= 8 Norm= 1.29D-04 Max= 1.83D-05 Root I= 9 Norm= 1.65D-04 Max= 2.34D-05 Root I= 10 Norm= 3.41D-04 Max= 5.55D-05 Root I= 11 Norm= 7.11D-01 Max= 5.54D-01 Root I= 12 Norm= 7.11D-01 Max= 4.25D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 82, NNew= 12 Right eigenvalues (eV) at iteration 8 Root 1 = 7.892321749192 Root 2 = 8.358315023614 Root 3 = 12.975414664315 Root 4 = 13.186909176003 Root 5 = 16.367476618965 Root 6 = 16.367476618965 Root 7 = 16.439957445771 Root 8 = 16.439957445771 Root 9 = 17.813684695703 Root 10 = 18.334589436549 Norms of the Right Residuals Root I= 1 Norm= 1.70D-06 Max= 3.21D-07 Root I= 2 Norm= 2.51D-06 Max= 3.60D-07 Root I= 3 Norm= 7.65D-06 Max= 1.59D-06 Root I= 4 Norm= 3.05D-05 Max= 7.03D-06 Root I= 5 Norm= 1.30D-06 Max= 2.15D-07 Root I= 6 Norm= 1.29D-06 Max= 2.27D-07 Root I= 7 Norm= 2.70D-05 Max= 3.60D-06 Root I= 8 Norm= 2.73D-05 Max= 3.69D-06 Root I= 9 Norm= 3.28D-05 Max= 6.69D-06 Root I= 10 Norm= 5.27D-05 Max= 9.28D-06 New vectors created: 8 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 102, NOld= 94, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 7.892321762682 Root 2 = 8.358315009050 Root 3 = 12.975414851889 Root 4 = 13.186910333079 Root 5 = 16.367476700973 Root 6 = 16.367476700973 Root 7 = 16.439957373099 Root 8 = 16.439957373099 Root 9 = 17.813684395947 Root 10 = 18.334580256027 Norms of the Right Residuals Root I= 1 Norm= 1.47D-06 Max= 2.20D-07 Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 Root I= 3 Norm= 3.55D-06 Max= 5.21D-07 Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 Root I= 5 Norm= 2.66D-07 Max= 4.80D-08 Root I= 6 Norm= 2.08D-07 Max= 2.59D-08 Root I= 7 Norm= 6.84D-06 Max= 8.90D-07 Root I= 8 Norm= 7.04D-06 Max= 9.11D-07 Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 Root I= 10 Norm= 7.54D-06 Max= 1.17D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 107, NOld= 102, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 7.892321760648 Root 2 = 8.358315009050 Root 3 = 12.975414931003 Root 4 = 13.186910333079 Root 5 = 16.367476705211 Root 6 = 16.367476705908 Root 7 = 16.439958071732 Root 8 = 16.439958071796 Root 9 = 17.813684395947 Root 10 = 18.334578803182 Norms of the Right Residuals Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 Root I= 5 Norm= 1.75D-07 Max= 2.92D-08 Root I= 6 Norm= 1.54D-07 Max= 2.14D-08 Root I= 7 Norm= 2.66D-06 Max= 5.46D-07 Root I= 8 Norm= 2.68D-06 Max= 5.25D-07 Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 107, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 7.892321760649 Root 2 = 8.358315009050 Root 3 = 12.975414931003 Root 4 = 13.186910333079 Root 5 = 16.367476704123 Root 6 = 16.367476705809 Root 7 = 16.439958267085 Root 8 = 16.439958275924 Root 9 = 17.813684395947 Root 10 = 18.334578803182 Norms of the Right Residuals Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 Root I= 5 Norm= 1.80D-07 Max= 3.39D-08 Root I= 6 Norm= 1.47D-07 Max= 2.42D-08 Root I= 7 Norm= 3.67D-07 Max= 8.31D-08 Root I= 8 Norm= 1.69D-07 Max= 3.00D-08 Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 111, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 7.892321760649 Root 2 = 8.358315009050 Root 3 = 12.975414931003 Root 4 = 13.186910333079 Root 5 = 16.367476705023 Root 6 = 16.367476705780 Root 7 = 16.439958304008 Root 8 = 16.439958305411 Root 9 = 17.813684395947 Root 10 = 18.334578803182 Norms of the Right Residuals Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 Root I= 5 Norm= 1.63D-07 Max= 2.21D-08 Root I= 6 Norm= 1.47D-07 Max= 2.37D-08 Root I= 7 Norm= 1.09D-07 Max= 1.10D-08 Root I= 8 Norm= 1.20D-07 Max= 2.34D-08 Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 114, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 7.892321760649 Root 2 = 8.358315009050 Root 3 = 12.975414931003 Root 4 = 13.186910333080 Root 5 = 16.367476705256 Root 6 = 16.367476705820 Root 7 = 16.439958304482 Root 8 = 16.439958305627 Root 9 = 17.813684395947 Root 10 = 18.334578803182 Norms of the Right Residuals Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 Root I= 5 Norm= 1.61D-07 Max= 2.20D-08 Root I= 6 Norm= 1.45D-07 Max= 2.24D-08 Root I= 7 Norm= 1.20D-07 Max= 2.50D-08 Root I= 8 Norm= 1.04D-07 Max= 1.10D-08 Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 117, NNew= 3 Right eigenvalues (eV) at iteration 14 Root 1 = 7.892321760649 Root 2 = 8.358315009050 Root 3 = 12.975414931003 Root 4 = 13.186910333080 Root 5 = 16.367476705352 Root 6 = 16.367476705737 Root 7 = 16.439958305705 Root 8 = 16.439958305705 Root 9 = 17.813684395947 Root 10 = 18.334578803182 Norms of the Right Residuals Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 Root I= 5 Norm= 1.70D-07 Max= 2.90D-08 Root I= 6 Norm= 1.53D-07 Max= 2.50D-08 Root I= 7 Norm= 1.05D-07 Max= 1.08D-08 Root I= 8 Norm= 1.15D-07 Max= 2.37D-08 Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 120, NNew= 1 Right eigenvalues (eV) at iteration 15 Root 1 = 7.892321760649 Root 2 = 8.358315009050 Root 3 = 12.975414931003 Root 4 = 13.186910333079 Root 5 = 16.367476705258 Root 6 = 16.367476705700 Root 7 = 16.439958305705 Root 8 = 16.439958305705 Root 9 = 17.813684395947 Root 10 = 18.334578803182 Norms of the Right Residuals Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 Root I= 5 Norm= 1.74D-07 Max= 3.15D-08 Root I= 6 Norm= 1.58D-07 Max= 2.52D-08 Root I= 7 Norm= 1.06D-07 Max= 1.74D-08 Root I= 8 Norm= 1.10D-07 Max= 1.89D-08 Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 121, NNew= 1 Right eigenvalues (eV) at iteration 16 Root 1 = 7.892321760649 Root 2 = 8.358315009050 Root 3 = 12.975414931003 Root 4 = 13.186910333080 Root 5 = 16.367476705473 Root 6 = 16.367476705473 Root 7 = 16.439958305705 Root 8 = 16.439958305705 Root 9 = 17.813684395947 Root 10 = 18.334578803182 Norms of the Right Residuals Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 Root I= 5 Norm= 1.78D-07 Max= 3.08D-08 Root I= 6 Norm= 3.13D-07 Max= 5.44D-08 Root I= 7 Norm= 1.16D-07 Max= 2.33D-08 Root I= 8 Norm= 1.10D-07 Max= 1.17D-08 Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 124, NOld= 122, NNew= 2 Right eigenvalues (eV) at iteration 17 Root 1 = 7.892321760648 Root 2 = 8.358315009050 Root 3 = 12.975414931003 Root 4 = 13.186910333079 Root 5 = 16.367476705535 Root 6 = 16.367476705535 Root 7 = 16.439958305705 Root 8 = 16.439958305705 Root 9 = 17.813684395947 Root 10 = 18.334578803182 Norms of the Right Residuals Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 Root I= 5 Norm= 1.14D-07 Max= 2.19D-08 Root I= 6 Norm= 1.27D-07 Max= 2.74D-08 Root I= 7 Norm= 1.41D-07 Max= 2.62D-08 Root I= 8 Norm= 1.40D-07 Max= 1.65D-08 Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 126, NOld= 124, NNew= 2 Right eigenvalues (eV) at iteration 18 Root 1 = 7.892321760649 Root 2 = 8.358315009050 Root 3 = 12.975414931003 Root 4 = 13.186910333079 Root 5 = 16.367476705535 Root 6 = 16.367476705535 Root 7 = 16.439958305578 Root 8 = 16.439958306269 Root 9 = 17.813684395947 Root 10 = 18.334578803182 Norms of the Right Residuals Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 Root I= 5 Norm= 9.12D-08 Max= 1.74D-08 Root I= 6 Norm= 1.56D-07 Max= 2.86D-08 Root I= 7 Norm= 9.44D-08 Max= 1.02D-08 Root I= 8 Norm= 1.10D-07 Max= 2.44D-08 Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 127, NOld= 126, NNew= 1 Right eigenvalues (eV) at iteration 19 Root 1 = 7.892321760649 Root 2 = 8.358315009050 Root 3 = 12.975414931003 Root 4 = 13.186910333079 Root 5 = 16.367476705529 Root 6 = 16.367476705529 Root 7 = 16.439958305578 Root 8 = 16.439958306269 Root 9 = 17.813684395947 Root 10 = 18.334578803182 Norms of the Right Residuals Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 Root I= 5 Norm= 1.02D-07 Max= 1.98D-08 Root I= 6 Norm= 1.54D-07 Max= 2.83D-08 Root I= 7 Norm= 9.44D-08 Max= 1.02D-08 Root I= 8 Norm= 1.10D-07 Max= 2.44D-08 Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 128, NOld= 127, NNew= 1 Right eigenvalues (eV) at iteration 20 Root 1 = 7.892321760649 Root 2 = 8.358315009050 Root 3 = 12.975414931003 Root 4 = 13.186910333079 Root 5 = 16.367476705469 Root 6 = 16.367476705469 Root 7 = 16.439958305578 Root 8 = 16.439958306269 Root 9 = 17.813684395947 Root 10 = 18.334578803182 Norms of the Right Residuals Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 Root I= 5 Norm= 1.04D-07 Max= 1.49D-08 Root I= 6 Norm= 1.49D-07 Max= 2.53D-08 Root I= 7 Norm= 9.44D-08 Max= 1.02D-08 Root I= 8 Norm= 1.10D-07 Max= 2.44D-08 Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 129, NOld= 128, NNew= 1 Right eigenvalues (eV) at iteration 21 Root 1 = 7.892321760649 Root 2 = 8.358315009050 Root 3 = 12.975414931003 Root 4 = 13.186910333079 Root 5 = 16.367476705476 Root 6 = 16.367476705476 Root 7 = 16.439958305578 Root 8 = 16.439958306269 Root 9 = 17.813684395947 Root 10 = 18.334578803182 Norms of the Right Residuals Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 Root I= 5 Norm= 1.42D-07 Max= 2.16D-08 Root I= 6 Norm= 1.09D-07 Max= 1.89D-08 Root I= 7 Norm= 9.44D-08 Max= 1.02D-08 Root I= 8 Norm= 1.10D-07 Max= 2.44D-08 Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.290037500522 7.892321760649 157.094694441109 2 0.307162438041 8.358315009050 148.336342202651 3 0.476837745465 12.975414931003 95.553158185144 4 0.484610058815 13.186910333079 94.020649576258 5 0.601493727382 16.367476705476 75.750336947491 6 0.601493727382 16.367476705476 75.750336947491 7 0.604157377290 16.439958305578 75.416363738547 8 0.604157377315 16.439958306269 75.416363735377 9 0.654640884392 17.813684395947 69.600530011752 10 0.673783402461 18.334578803182 67.623144699940 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 7.8923 eV 157.09 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.668432 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.668432 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.109642 1 1 1 1 2 1 7 1 0.168907 1 1 1 1 3 1 2 1 0.109642 1 1 1 1 7 1 2 1 0.168907 ---------------------------------------------- Excited State 2: Singlet-A 8.3583 eV 148.34 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.173513 1 1 7 1 0.142214 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.173513 1 1 7 1 0.142214 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.925727 1 1 1 1 2 1 4 1 -0.116711 1 1 1 1 4 1 2 1 -0.116711 ---------------------------------------------- Excited State 3: Singlet-A 12.9754 eV 95.55 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.538721 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.538721 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.437958 1 1 1 1 3 1 2 1 -0.437958 ---------------------------------------------- Excited State 4: Singlet-A 13.1869 eV 94.02 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.560425 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.560425 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.273540 1 1 1 1 2 1 4 1 -0.347098 1 1 1 1 4 1 2 1 -0.347098 1 1 1 1 4 1 4 1 -0.183709 ---------------------------------------------- Excited State 5: Singlet-A 16.3675 eV 75.75 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.550494 1 1 6 1 -0.281363 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.550494 1 1 6 1 -0.281363 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 -0.320138 1 1 1 1 9 1 2 1 -0.320138 ---------------------------------------------- Excited State 6: Singlet-A 16.3675 eV 75.75 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.127414 1 1 6 1 0.604958 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.127414 1 1 6 1 0.604958 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.287611 1 1 1 1 2 1 9 1 0.162550 1 1 1 1 8 1 2 1 -0.287611 1 1 1 1 9 1 2 1 0.162550 ---------------------------------------------- Excited State 7: Singlet-A 16.4400 eV 75.42 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.240721 1 1 9 1 -0.393209 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.240721 1 1 9 1 -0.393209 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.515386 1 1 1 1 4 1 5 1 0.102667 1 1 1 1 5 1 2 1 0.515386 1 1 1 1 5 1 4 1 0.102667 ---------------------------------------------- Excited State 8: Singlet-A 16.4400 eV 75.42 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.362654 1 1 9 1 -0.284680 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.362654 1 1 9 1 -0.284680 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.522330 1 1 1 1 4 1 6 1 -0.104051 1 1 1 1 6 1 2 1 -0.522330 1 1 1 1 6 1 4 1 -0.104051 ---------------------------------------------- Excited State 9: Singlet-A 17.8137 eV 69.60 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.642920 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.642920 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.216145 1 1 1 1 2 1 4 1 0.110315 1 1 1 1 2 1 10 1 0.192663 1 1 1 1 4 1 2 1 0.110315 1 1 1 1 10 1 2 1 0.192663 ---------------------------------------------- Excited State 10: Singlet-A 18.3346 eV 67.62 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.322343 1 1 10 1 -0.209686 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.322343 1 1 10 1 -0.209686 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.318720 1 1 1 1 2 1 7 1 0.463642 1 1 1 1 3 1 2 1 -0.318720 1 1 1 1 4 1 7 1 0.149129 1 1 1 1 7 1 2 1 0.463642 1 1 1 1 7 1 4 1 0.149129 Total Energy, E(EOM-CCSD) = -0.335694638499 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:53:35 2020, MaxMem= 33554432 cpu: 8.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 37 4.440856 Leave Link 108 at Fri Dec 4 12:53:35 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.350000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.350000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 181.6043822 181.6043822 Leave Link 202 at Fri Dec 4 12:53:35 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2251817909 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:53:35 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:53:36 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:53:36 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:53:36 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.983096263639111 Leave Link 401 at Fri Dec 4 12:53:36 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071765. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.885327436622426 DIIS: error= 9.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.885327436622426 IErMin= 1 ErrMin= 9.61D-04 ErrMax= 9.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-06 BMatP= 5.47D-06 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.563 Goal= None Shift= 0.000 RMSDP=5.79D-05 MaxDP=1.39D-03 OVMax= 2.47D-03 Cycle 2 Pass 1 IDiag 1: E=-0.885339003705931 Delta-E= -0.000011567084 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.885339003705931 IErMin= 2 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 5.47D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.162D+00 0.116D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.162D+00 0.116D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=4.41D-04 DE=-1.16D-05 OVMax= 6.59D-04 Cycle 3 Pass 1 IDiag 1: E=-0.885339568316950 Delta-E= -0.000000564611 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.885339568316950 IErMin= 3 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-01-0.248D+00 0.122D+01 Coeff: 0.271D-01-0.248D+00 0.122D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=8.47D-05 DE=-5.65D-07 OVMax= 9.30D-05 Cycle 4 Pass 1 IDiag 1: E=-0.885339577647944 Delta-E= -0.000000009331 Rises=F Damp=F DIIS: error= 9.24D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.885339577647944 IErMin= 4 ErrMin= 9.24D-07 ErrMax= 9.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 2.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-02 0.286D-01-0.184D+00 0.116D+01 Coeff: -0.277D-02 0.286D-01-0.184D+00 0.116D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=6.88D-06 DE=-9.33D-09 OVMax= 5.17D-06 Cycle 5 Pass 1 IDiag 1: E=-0.885339577681554 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 4.04D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.885339577681554 IErMin= 5 ErrMin= 4.04D-08 ErrMax= 4.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-14 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.250D-02 0.170D-01-0.130D+00 0.111D+01 Coeff: 0.230D-03-0.250D-02 0.170D-01-0.130D+00 0.111D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=2.08D-07 DE=-3.36D-11 OVMax= 1.77D-07 Cycle 6 Pass 1 IDiag 1: E=-0.885339577681605 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.25D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.885339577681605 IErMin= 6 ErrMin= 4.25D-09 ErrMax= 4.25D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-16 BMatP= 1.98D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-04 0.350D-03-0.241D-02 0.198D-01-0.208D+00 0.119D+01 Coeff: -0.316D-04 0.350D-03-0.241D-02 0.198D-01-0.208D+00 0.119D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=7.25D-10 MaxDP=9.55D-09 DE=-5.15D-14 OVMax= 1.82D-08 SCF Done: E(RHF) = -0.885339577682 A.U. after 6 cycles NFock= 6 Conv=0.72D-09 -V/T= 2.3549 KE= 6.534440111156D-01 PE=-2.147694849271D+00 EE= 3.837294695842D-01 Leave Link 502 at Fri Dec 4 12:53:36 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12366265D+02 Leave Link 801 at Fri Dec 4 12:53:36 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 5.926513171675788 Root 2 : 12.014465904904850 Root 3 : 12.765176914384670 Root 4 : 15.405560104280430 Root 5 : 15.609711082496430 Root 6 : 15.609711082496500 Root 7 : 18.007932498225490 Root 8 : 18.007932498225570 Root 9 : 23.423444969926120 Root 10 : 32.788961187444590 Root 11 : 35.025332355956950 Root 12 : 50.292056298936410 Root 13 : 50.292056298936550 Root 14 : 51.865482032947110 Root 15 : 51.865482032948060 Root 16 : 52.340189422281000 Root 17 : 53.645267723780750 Root 18 : 54.467793506264460 Root 19 : 55.805358791020290 Root 20 : 55.805358791020470 Root 21 : 56.798771815731810 Root 22 : 56.798771815731860 Root 23 : 57.149481764453090 Root 24 : 57.149481764453200 Root 25 : 59.608907069380140 Root 26 : 59.608907069380270 Root 27 : 70.502653232655380 Root 28 : 84.480948085574310 Root 29 : 84.557353813111390 Root 30 : 119.953278187009900 Root 31 : 119.953278187014200 Root 32 : 120.537426231194700 Root 33 : 121.141403278264700 Root 34 : 121.141403278265600 Root 35 : 125.534213566050500 Root 36 : 162.936952653555300 Root 37 : 163.032477454371200 Root 38 : 163.032477454371800 Root 39 : 163.086267668948000 Root 40 : 163.086267668948100 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.450982725605643 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.450982725605643 New state 7 was old state 8 Root 7 not converged, maximum delta is 0.373781164788633 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.373781164788632 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.926473293214154 Change is -0.000039878461634 Root 2 : 12.014423650278860 Change is -0.000042254625992 Root 3 : 12.765120516037940 Change is -0.000056398346728 Root 4 : 15.405540134930810 Change is -0.000019969349625 Root 5 : 15.609699937533840 Change is -0.000011144962661 Root 6 : 15.609699937533870 Change is -0.000011144962564 Root 7 : 18.007922857046760 Change is -0.000009641178811 Root 8 : 18.007922857046810 Change is -0.000009641178684 Root 9 : 23.423431708590470 Change is -0.000013261335653 Root 10 : 32.788850308175850 Change is -0.000110879268746 Root 11 : 35.025209476465730 Change is -0.000122879491212 Root 12 : 50.291997584742480 Change is -0.000058714193930 Root 13 : 50.291997584742540 Change is -0.000058714194008 Root 14 : 51.865392152058530 Change is -0.000089880888575 Root 15 : 51.865392152058990 Change is -0.000089880889070 Root 16 : 52.340084457441510 Change is -0.000104964839486 Root 17 : 53.645149662126060 Change is -0.000118061654698 Root 18 : 54.467722374402620 Change is -0.000071131861837 Root 19 : 55.805247879440120 Change is -0.000110911580165 Root 20 : 55.805247879440150 Change is -0.000110911580322 Root 21 : 56.798646750662910 Change is -0.000125065068948 Root 22 : 56.798646750662910 Change is -0.000125065068900 Root 23 : 57.149329540506070 Change is -0.000152223947127 Root 24 : 57.149329540506120 Change is -0.000152223946970 Root 25 : 59.608758208412450 Change is -0.000148860967819 Root 26 : 59.608758208412530 Change is -0.000148860967601 Root 27 : 70.502482563494270 Change is -0.000170669161095 Root 28 : 84.480323087011510 Change is -0.000624998562808 Root 29 : 84.556716287317020 Change is -0.000637525794374 Root 30 : 119.952840508175100 Change is -0.000437678834731 Root 31 : 119.952840508179500 Change is -0.000437678834731 Root 32 : 120.537001369302500 Change is -0.000424861892184 Root 33 : 121.140958477075000 Change is -0.000444801189746 Root 34 : 121.140958477075900 Change is -0.000444801189673 Root 35 : 125.533774645128800 Change is -0.000438920921639 Root 36 : 162.936950502061700 Change is -0.000002151493608 Root 37 : 163.032476104926800 Change is -0.000001349444443 Root 38 : 163.032476104927000 Change is -0.000001349444781 Root 39 : 163.086266028424600 Change is -0.000001640523401 Root 40 : 163.086266028424800 Change is -0.000001640523256 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.1932 10.1966 1.4805 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1560 0.0243 0.0076 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.4295 0.4871 0.0000 2.2807 0.8722 6 -0.4871 1.4295 0.0000 2.2807 0.8722 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.4914 0.2414 0.1386 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.2456 0.0603 0.1846 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1248 0.0156 0.0221 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5599 -0.1908 0.0000 0.3498 0.4066 6 0.1908 -0.5599 0.0000 0.3498 0.4066 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3818 0.1458 0.1129 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.4236 -1.2431 0.0000 6 1.2431 0.4236 0.0000 7 -0.4652 0.9859 0.0000 8 -0.9859 -0.4652 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.0906 0.0000 0.0000 0.0000 2 -0.8993 -0.8993 -0.6394 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.5543 0.0000 0.0000 0.0000 4 -0.0538 -0.0538 2.4218 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.2431 -0.4236 6 0.0000 0.0000 0.0000 0.0000 0.4236 -1.2431 7 0.0000 0.0000 0.0000 0.0000 1.3828 0.6525 8 0.0000 0.0000 0.0000 0.0000 -0.6525 1.3828 9 0.0000 0.0000 -1.6954 0.0000 0.0000 0.0000 10 0.0149 0.0149 0.5919 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -428.1700 428.1700 0.0000 0.0000 6 428.1700 -428.1700 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.7842 0.7842 0.5228 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0195 -0.0195 -0.0130 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8003 -0.0929 0.0000 0.8932 0.5955 6 -0.0929 -0.8003 0.0000 0.8932 0.5955 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.1876 0.1876 0.1251 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.9265 eV 209.20 nm f=1.4805 =0.000 1 -> 2 0.69978 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 12.0144 eV 103.20 nm f=0.0000 =0.000 1 -> 3 0.70629 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.7651 eV 97.13 nm f=0.0076 =0.000 1 -> 4 0.69974 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.4055 eV 80.48 nm f=0.0000 =0.000 1 -> 7 0.70601 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.6097 eV 79.43 nm f=0.8722 =0.000 1 -> 5 0.56656 1 -> 6 0.42303 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.6097 eV 79.43 nm f=0.8722 =0.000 1 -> 5 -0.42303 1 -> 6 0.56656 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 18.0079 eV 68.85 nm f=0.0000 =0.000 1 -> 8 0.68609 1 -> 9 -0.17073 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 18.0079 eV 68.85 nm f=0.0000 =0.000 1 -> 8 0.17073 1 -> 9 0.68609 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 23.4234 eV 52.93 nm f=0.1386 =0.000 1 -> 10 0.70570 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.7889 eV 37.81 nm f=0.0000 =0.000 1 -> 11 0.70653 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.319628551697 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:53:38 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12366265D+02 Leave Link 801 at Fri Dec 4 12:53:38 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275977 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.8750366850D-01 E2= -0.6532610445D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1042834440D+01 E2 = -0.6532610445D-01 EUMP2 = -0.95066568212852D+00 Leave Link 804 at Fri Dec 4 12:53:38 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.57162738D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.6264807D-01 conv= 1.00D-06. RLE energy= -0.0970686724 E3= -0.27218303D-01 EUMP3= -0.97788398500D+00 E4(DQ)= -0.15589868D-01 UMP4(DQ)= -0.99347385298D+00 E4(SDQ)= -0.19408628D-01 UMP4(SDQ)= -0.99729261331D+00 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.86688933E-01 E(Corr)= -0.97202851024 NORM(A)= 0.11273136D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.3389265D-02 conv= 1.00D-06. RLE energy= -0.1299970132 DE(Corr)= -0.11074801 E(CORR)= -0.99608758653 Delta=-2.41D-02 NORM(A)= 0.12393098D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8141690D-02 conv= 1.00D-06. RLE energy= -0.1195461961 DE(Corr)= -0.12474352 E(CORR)= -1.0100830953 Delta=-1.40D-02 NORM(A)= 0.12031272D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1459025D-02 conv= 1.00D-06. RLE energy= -0.1238251333 DE(Corr)= -0.12142791 E(CORR)= -1.0067674852 Delta= 3.32D-03 NORM(A)= 0.12191823D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.5023627D-03 conv= 1.00D-06. RLE energy= -0.1228145031 DE(Corr)= -0.12330006 E(CORR)= -1.0086396395 Delta=-1.87D-03 NORM(A)= 0.12152182D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.0337586D-04 conv= 1.00D-06. RLE energy= -0.1228642478 DE(Corr)= -0.12284105 E(CORR)= -1.0081806293 Delta= 4.59D-04 NORM(A)= 0.12154171D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.4042898D-05 conv= 1.00D-06. RLE energy= -0.1228727412 DE(Corr)= -0.12286992 E(CORR)= -1.0082094982 Delta=-2.89D-05 NORM(A)= 0.12154446D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.1804272D-06 conv= 1.00D-06. RLE energy= -0.1228734896 DE(Corr)= -0.12287313 E(CORR)= -1.0082127083 Delta=-3.21D-06 NORM(A)= 0.12154468D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.3760457D-07 conv= 1.00D-06. RLE energy= -0.1228734758 DE(Corr)= -0.12287350 E(CORR)= -1.0082130779 Delta=-3.70D-07 NORM(A)= 0.12154467D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.6967294D-07 conv= 1.00D-06. RLE energy= -0.1228735795 DE(Corr)= -0.12287351 E(CORR)= -1.0082130881 Delta=-1.02D-08 NORM(A)= 0.12154471D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3568664D-07 conv= 1.00D-06. RLE energy= -0.1228735371 DE(Corr)= -0.12287356 E(CORR)= -1.0082131348 Delta=-4.67D-08 NORM(A)= 0.12154469D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9199462D-08 conv= 1.00D-06. RLE energy= -0.1228735428 DE(Corr)= -0.12287354 E(CORR)= -1.0082131177 Delta= 1.71D-08 NORM(A)= 0.12154469D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2062185D-09 conv= 1.00D-06. RLE energy= -0.1228735429 DE(Corr)= -0.12287354 E(CORR)= -1.0082131204 Delta=-2.73D-09 NORM(A)= 0.12154469D+01 CI/CC converged in 13 iterations to DelEn=-2.73D-09 Conv= 1.00D-08 ErrA1= 2.21D-09 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.633954D+00 ABAB 1 1 2 4 -0.144408D+00 ABAB 1 1 4 2 -0.144408D+00 Largest amplitude= 6.34D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.453176115108 Root 2 = 15.124158062727 Root 3 = 16.224232237218 Root 4 = 18.614870058969 Root 5 = 18.781372388076 Root 6 = 18.781372388076 Root 7 = 21.252718626017 Root 8 = 21.252718626017 Root 9 = 26.714431377782 Root 10 = 36.179927233090 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.48D-01 Max= 1.13D-01 Root I= 2 Norm= 3.83D-01 Max= 1.22D-01 Root I= 3 Norm= 4.65D-01 Max= 1.25D-01 Root I= 4 Norm= 3.80D-01 Max= 1.43D-01 Root I= 5 Norm= 3.40D-01 Max= 1.48D-01 Root I= 6 Norm= 3.40D-01 Max= 1.28D-01 Root I= 7 Norm= 3.64D-01 Max= 1.53D-01 Root I= 8 Norm= 3.64D-01 Max= 1.45D-01 Root I= 9 Norm= 3.83D-01 Max= 1.43D-01 Root I= 10 Norm= 5.51D-01 Max= 1.63D-01 Root I= 11 Norm= 7.97D-01 Max= 5.52D-01 Root I= 12 Norm= 7.97D-01 Max= 6.46D-01 Root I= 13 Norm= 8.70D-01 Max= 7.11D-01 Root I= 14 Norm= 8.70D-01 Max= 7.69D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 8.010290925714 Root 2 = 8.956959810777 Root 3 = 13.507281260353 Root 4 = 15.387761466103 Root 5 = 16.589404293528 Root 6 = 16.589404293528 Root 7 = 16.712962895437 Root 8 = 16.712962895437 Root 9 = 17.853345429665 Root 10 = 19.528297594559 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.63D-01 Max= 2.89D-02 Root I= 2 Norm= 2.04D-01 Max= 3.83D-02 Root I= 3 Norm= 2.41D-01 Max= 5.91D-02 Root I= 4 Norm= 3.71D-01 Max= 9.17D-02 Root I= 5 Norm= 1.03D-01 Max= 5.26D-02 Root I= 6 Norm= 1.03D-01 Max= 5.26D-02 Root I= 7 Norm= 1.23D-01 Max= 6.54D-02 Root I= 8 Norm= 1.23D-01 Max= 5.81D-02 Root I= 9 Norm= 1.48D-01 Max= 3.38D-02 Root I= 10 Norm= 2.61D-01 Max= 6.08D-02 Root I= 11 Norm= 6.32D-01 Max= 3.87D-01 Root I= 12 Norm= 6.32D-01 Max= 3.83D-01 Root I= 13 Norm= 6.89D-01 Max= 3.94D-01 Root I= 14 Norm= 6.89D-01 Max= 3.75D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 7.919803786732 Root 2 = 8.356825948444 Root 3 = 12.984127861385 Root 4 = 13.429471168785 Root 5 = 16.389323722839 Root 6 = 16.389323722839 Root 7 = 16.418131503809 Root 8 = 16.418131503809 Root 9 = 17.704563755469 Root 10 = 18.454045747344 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.14D-02 Max= 4.57D-03 Root I= 2 Norm= 3.83D-02 Max= 6.44D-03 Root I= 3 Norm= 7.37D-02 Max= 1.42D-02 Root I= 4 Norm= 1.58D-01 Max= 2.58D-02 Root I= 5 Norm= 3.11D-02 Max= 9.07D-03 Root I= 6 Norm= 3.11D-02 Max= 8.92D-03 Root I= 7 Norm= 3.08D-02 Max= 8.78D-03 Root I= 8 Norm= 3.08D-02 Max= 8.84D-03 Root I= 9 Norm= 4.11D-02 Max= 6.30D-03 Root I= 10 Norm= 1.24D-01 Max= 2.83D-02 Root I= 11 Norm= 6.63D-01 Max= 3.91D-01 Root I= 12 Norm= 6.63D-01 Max= 4.83D-01 Root I= 13 Norm= 6.23D-01 Max= 3.47D-01 Root I= 14 Norm= 6.23D-01 Max= 3.52D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 7.918239695329 Root 2 = 8.329264472080 Root 3 = 12.955479949713 Root 4 = 13.203016327152 Root 5 = 16.376363753214 Root 6 = 16.376363753214 Root 7 = 16.398388552337 Root 8 = 16.398388552337 Root 9 = 17.689894252308 Root 10 = 18.243064129309 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.80D-03 Max= 8.61D-04 Root I= 2 Norm= 7.41D-03 Max= 1.34D-03 Root I= 3 Norm= 1.73D-02 Max= 3.13D-03 Root I= 4 Norm= 3.80D-02 Max= 6.58D-03 Root I= 5 Norm= 6.55D-03 Max= 1.58D-03 Root I= 6 Norm= 6.55D-03 Max= 1.27D-03 Root I= 7 Norm= 6.58D-03 Max= 2.14D-03 Root I= 8 Norm= 6.58D-03 Max= 2.12D-03 Root I= 9 Norm= 1.06D-02 Max= 1.97D-03 Root I= 10 Norm= 5.60D-02 Max= 9.28D-03 Root I= 11 Norm= 6.47D-01 Max= 4.87D-01 Root I= 12 Norm= 6.47D-01 Max= 3.93D-01 Root I= 13 Norm= 6.30D-01 Max= 3.69D-01 Root I= 14 Norm= 6.30D-01 Max= 3.49D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 7.918271593819 Root 2 = 8.325983854067 Root 3 = 12.950984359532 Root 4 = 13.179509318523 Root 5 = 16.372338111452 Root 6 = 16.372338111452 Root 7 = 16.394711267620 Root 8 = 16.394711267620 Root 9 = 17.684774874246 Root 10 = 18.225795701733 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 7.72D-04 Max= 1.33D-04 Root I= 2 Norm= 1.27D-03 Max= 1.87D-04 Root I= 3 Norm= 2.63D-03 Max= 5.61D-04 Root I= 4 Norm= 8.64D-03 Max= 1.95D-03 Root I= 5 Norm= 1.25D-03 Max= 3.26D-04 Root I= 6 Norm= 1.24D-03 Max= 2.84D-04 Root I= 7 Norm= 1.30D-03 Max= 2.28D-04 Root I= 8 Norm= 1.30D-03 Max= 2.59D-04 Root I= 9 Norm= 2.28D-03 Max= 4.04D-04 Root I= 10 Norm= 9.79D-03 Max= 2.20D-03 Root I= 11 Norm= 6.63D-01 Max= 3.38D-01 Root I= 12 Norm= 6.63D-01 Max= 3.73D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 78, NOld= 66, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 7.918264113706 Root 2 = 8.325771616033 Root 3 = 12.950394934526 Root 4 = 13.175197796721 Root 5 = 16.372019580783 Root 6 = 16.372019580783 Root 7 = 16.394446957101 Root 8 = 16.394446957101 Root 9 = 17.684288648760 Root 10 = 18.226964342024 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.13D-04 Max= 1.82D-05 Root I= 2 Norm= 1.41D-04 Max= 3.34D-05 Root I= 3 Norm= 3.88D-04 Max= 7.44D-05 Root I= 4 Norm= 1.44D-03 Max= 2.93D-04 Root I= 5 Norm= 1.47D-04 Max= 1.77D-05 Root I= 6 Norm= 1.47D-04 Max= 1.86D-05 Root I= 7 Norm= 1.95D-04 Max= 3.98D-05 Root I= 8 Norm= 1.95D-04 Max= 3.89D-05 Root I= 9 Norm= 4.06D-04 Max= 7.66D-05 Root I= 10 Norm= 1.72D-03 Max= 4.02D-04 Root I= 11 Norm= 7.27D-01 Max= 4.18D-01 Root I= 12 Norm= 7.27D-01 Max= 3.69D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 90, NOld= 78, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 7.918264684447 Root 2 = 8.325806599883 Root 3 = 12.950337673942 Root 4 = 13.175007899242 Root 5 = 16.372029175321 Root 6 = 16.372029175321 Root 7 = 16.394485853020 Root 8 = 16.394485853020 Root 9 = 17.684260149337 Root 10 = 18.226974590399 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.43D-05 Max= 2.63D-06 Root I= 2 Norm= 2.06D-05 Max= 4.02D-06 Root I= 3 Norm= 5.70D-05 Max= 9.27D-06 Root I= 4 Norm= 2.20D-04 Max= 3.40D-05 Root I= 5 Norm= 1.84D-05 Max= 2.91D-06 Root I= 6 Norm= 1.95D-05 Max= 3.12D-06 Root I= 7 Norm= 1.61D-05 Max= 3.20D-06 Root I= 8 Norm= 1.61D-05 Max= 3.71D-06 Root I= 9 Norm= 1.05D-04 Max= 1.53D-05 Root I= 10 Norm= 2.74D-04 Max= 4.07D-05 Root I= 11 Norm= 6.35D-01 Max= 3.32D-01 Root I= 12 Norm= 6.35D-01 Max= 3.56D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 102, NOld= 90, NNew= 12 Right eigenvalues (eV) at iteration 8 Root 1 = 7.918265108433 Root 2 = 8.325809793350 Root 3 = 12.950335383789 Root 4 = 13.174990849350 Root 5 = 16.372028438987 Root 6 = 16.372028438987 Root 7 = 16.394486208045 Root 8 = 16.394486208045 Root 9 = 17.684254922104 Root 10 = 18.226951572023 Norms of the Right Residuals Root I= 1 Norm= 1.98D-06 Max= 2.78D-07 Root I= 2 Norm= 2.94D-06 Max= 5.34D-07 Root I= 3 Norm= 8.14D-06 Max= 1.41D-06 Root I= 4 Norm= 3.42D-05 Max= 8.39D-06 Root I= 5 Norm= 3.29D-06 Max= 7.58D-07 Root I= 6 Norm= 2.68D-06 Max= 5.11D-07 Root I= 7 Norm= 2.31D-06 Max= 3.52D-07 Root I= 8 Norm= 2.26D-06 Max= 3.33D-07 Root I= 9 Norm= 1.89D-05 Max= 2.07D-06 Root I= 10 Norm= 4.72D-05 Max= 9.13D-06 New vectors created: 8 Right Eigenvector. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 110, NOld= 102, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 7.918265164275 Root 2 = 8.325809766458 Root 3 = 12.950335370032 Root 4 = 13.174989782739 Root 5 = 16.372029068744 Root 6 = 16.372029069360 Root 7 = 16.394486029519 Root 8 = 16.394486029519 Root 9 = 17.684254796406 Root 10 = 18.226955336291 Norms of the Right Residuals Root I= 1 Norm= 1.83D-06 Max= 2.63D-07 Root I= 2 Norm= 3.98D-07 Max= 5.93D-08 Root I= 3 Norm= 3.20D-06 Max= 4.12D-07 Root I= 4 Norm= 3.78D-06 Max= 6.27D-07 Root I= 5 Norm= 7.28D-07 Max= 1.20D-07 Root I= 6 Norm= 7.30D-07 Max= 1.53D-07 Root I= 7 Norm= 3.34D-07 Max= 4.35D-08 Root I= 8 Norm= 3.32D-07 Max= 4.36D-08 Root I= 9 Norm= 3.29D-06 Max= 4.49D-07 Root I= 10 Norm= 5.08D-06 Max= 8.25D-07 New vectors created: 5 Right Eigenvector. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 110, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 7.918265151320 Root 2 = 8.325809766458 Root 3 = 12.950335345555 Root 4 = 13.174989782739 Root 5 = 16.372029122454 Root 6 = 16.372029123573 Root 7 = 16.394486049419 Root 8 = 16.394486049490 Root 9 = 17.684254796406 Root 10 = 18.226955244334 Norms of the Right Residuals Root I= 1 Norm= 1.81D-06 Max= 2.54D-07 Root I= 2 Norm= 3.98D-07 Max= 5.93D-08 Root I= 3 Norm= 3.20D-06 Max= 3.95D-07 Root I= 4 Norm= 3.78D-06 Max= 6.27D-07 Root I= 5 Norm= 2.44D-07 Max= 2.95D-08 Root I= 6 Norm= 1.93D-07 Max= 2.55D-08 Root I= 7 Norm= 3.45D-07 Max= 5.35D-08 Root I= 8 Norm= 3.51D-07 Max= 5.41D-08 Root I= 9 Norm= 3.29D-06 Max= 4.49D-07 Root I= 10 Norm= 6.71D-07 Max= 1.14D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 115, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 7.918265151320 Root 2 = 8.325809766458 Root 3 = 12.950335345555 Root 4 = 13.174989782739 Root 5 = 16.372029125484 Root 6 = 16.372029125976 Root 7 = 16.394486047352 Root 8 = 16.394486049575 Root 9 = 17.684254796406 Root 10 = 18.226955244334 Norms of the Right Residuals Root I= 1 Norm= 1.81D-06 Max= 2.54D-07 Root I= 2 Norm= 3.98D-07 Max= 5.93D-08 Root I= 3 Norm= 3.20D-06 Max= 3.95D-07 Root I= 4 Norm= 3.78D-06 Max= 6.27D-07 Root I= 5 Norm= 1.83D-07 Max= 2.73D-08 Root I= 6 Norm= 1.53D-07 Max= 2.47D-08 Root I= 7 Norm= 7.16D-08 Max= 1.08D-08 Root I= 8 Norm= 1.43D-07 Max= 2.69D-08 Root I= 9 Norm= 3.29D-06 Max= 4.49D-07 Root I= 10 Norm= 6.71D-07 Max= 1.14D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 119, NNew= 2 Right eigenvalues (eV) at iteration 12 Root 1 = 7.918265151320 Root 2 = 8.325809766458 Root 3 = 12.950335345555 Root 4 = 13.174989782739 Root 5 = 16.372029123873 Root 6 = 16.372029126066 Root 7 = 16.394486047542 Root 8 = 16.394486048445 Root 9 = 17.684254796406 Root 10 = 18.226955244335 Norms of the Right Residuals Root I= 1 Norm= 1.81D-06 Max= 2.54D-07 Root I= 2 Norm= 3.98D-07 Max= 5.93D-08 Root I= 3 Norm= 3.20D-06 Max= 3.95D-07 Root I= 4 Norm= 3.78D-06 Max= 6.27D-07 Root I= 5 Norm= 1.69D-07 Max= 2.41D-08 Root I= 6 Norm= 1.51D-07 Max= 2.29D-08 Root I= 7 Norm= 8.91D-08 Max= 1.23D-08 Root I= 8 Norm= 1.47D-07 Max= 2.86D-08 Root I= 9 Norm= 3.29D-06 Max= 4.49D-07 Root I= 10 Norm= 6.71D-07 Max= 1.14D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 7.918265151320 Root 2 = 8.325809766458 Root 3 = 12.950335345555 Root 4 = 13.174989782739 Root 5 = 16.372029124091 Root 6 = 16.372029126020 Root 7 = 16.394486047789 Root 8 = 16.394486048061 Root 9 = 17.684254796406 Root 10 = 18.226955244335 Norms of the Right Residuals Root I= 1 Norm= 1.81D-06 Max= 2.54D-07 Root I= 2 Norm= 3.98D-07 Max= 5.93D-08 Root I= 3 Norm= 3.20D-06 Max= 3.95D-07 Root I= 4 Norm= 3.78D-06 Max= 6.27D-07 Root I= 5 Norm= 1.62D-07 Max= 2.42D-08 Root I= 6 Norm= 1.53D-07 Max= 2.31D-08 Root I= 7 Norm= 1.72D-07 Max= 2.73D-08 Root I= 8 Norm= 2.06D-07 Max= 3.82D-08 Root I= 9 Norm= 3.29D-06 Max= 4.49D-07 Root I= 10 Norm= 6.71D-07 Max= 1.14D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 126, NOld= 123, NNew= 3 Right eigenvalues (eV) at iteration 14 Root 1 = 7.918265151320 Root 2 = 8.325809766458 Root 3 = 12.950335345555 Root 4 = 13.174989782739 Root 5 = 16.372029123933 Root 6 = 16.372029125471 Root 7 = 16.394486047681 Root 8 = 16.394486048599 Root 9 = 17.684254796406 Root 10 = 18.226955244335 Norms of the Right Residuals Root I= 1 Norm= 1.81D-06 Max= 2.54D-07 Root I= 2 Norm= 3.98D-07 Max= 5.93D-08 Root I= 3 Norm= 3.20D-06 Max= 3.95D-07 Root I= 4 Norm= 3.78D-06 Max= 6.27D-07 Root I= 5 Norm= 1.60D-07 Max= 2.52D-08 Root I= 6 Norm= 1.46D-07 Max= 2.37D-08 Root I= 7 Norm= 7.75D-08 Max= 1.28D-08 Root I= 8 Norm= 1.18D-07 Max= 2.17D-08 Root I= 9 Norm= 3.29D-06 Max= 4.49D-07 Root I= 10 Norm= 6.71D-07 Max= 1.14D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.290990902628 7.918265151320 156.579989647523 2 0.305967892304 8.325809766458 148.915470110180 3 0.475916087618 12.950335345555 95.738206180550 4 0.484171986632 13.174989782739 94.105718172503 5 0.601661025690 16.372029123933 75.729273753095 6 0.601661025746 16.372029125471 75.729273745983 7 0.602486302488 16.394486047681 75.625540917484 8 0.602486302522 16.394486048599 75.625540913248 9 0.649884433922 17.684254796406 70.109930539567 10 0.669828309276 18.226955244335 68.022434838938 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 7.9183 eV 156.58 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.666574 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.666574 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.119324 1 1 1 1 2 1 7 1 0.169718 1 1 1 1 3 1 2 1 0.119324 1 1 1 1 7 1 2 1 0.169718 ---------------------------------------------- Excited State 2: Singlet-A 8.3258 eV 148.92 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.175129 1 1 7 1 -0.139742 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.175129 1 1 7 1 -0.139742 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.927130 1 1 1 1 2 1 4 1 0.112599 1 1 1 1 4 1 2 1 0.112599 ---------------------------------------------- Excited State 3: Singlet-A 12.9503 eV 95.74 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.536760 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.536760 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.439974 1 1 1 1 3 1 2 1 0.439974 ---------------------------------------------- Excited State 4: Singlet-A 13.1750 eV 94.11 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.553343 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.553343 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.269729 1 1 1 1 2 1 4 1 -0.359448 1 1 1 1 4 1 2 1 -0.359448 1 1 1 1 4 1 4 1 -0.184248 ---------------------------------------------- Excited State 5: Singlet-A 16.3720 eV 75.73 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.612116 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.612116 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.182129 1 1 1 1 2 1 9 1 -0.288952 1 1 1 1 8 1 2 1 0.182129 1 1 1 1 9 1 2 1 -0.288952 ---------------------------------------------- Excited State 6: Singlet-A 16.3720 eV 75.73 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.148900 1 1 6 1 -0.593765 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.148900 1 1 6 1 -0.593765 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.323427 1 1 1 1 2 1 9 1 0.109813 1 1 1 1 8 1 2 1 0.323427 1 1 1 1 9 1 2 1 0.109813 ---------------------------------------------- Excited State 7: Singlet-A 16.3945 eV 75.63 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.369781 1 1 9 1 -0.278777 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.369781 1 1 9 1 -0.278777 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.520505 1 1 1 1 4 1 6 1 0.101628 1 1 1 1 6 1 2 1 0.520505 1 1 1 1 6 1 4 1 0.101628 ---------------------------------------------- Excited State 8: Singlet-A 16.3945 eV 75.63 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.458543 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.458543 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 -0.341497 1 1 1 1 2 1 6 1 -0.394655 1 1 1 1 5 1 2 1 -0.341497 1 1 1 1 6 1 2 1 -0.394655 ---------------------------------------------- Excited State 9: Singlet-A 17.6843 eV 70.11 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.645394 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.645394 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.216576 1 1 1 1 2 1 10 1 0.201348 1 1 1 1 10 1 2 1 0.201348 ---------------------------------------------- Excited State 10: Singlet-A 18.2270 eV 68.02 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.280108 1 1 10 1 0.234908 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.280108 1 1 10 1 0.234908 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.253383 1 1 1 1 2 1 7 1 -0.516746 1 1 1 1 3 1 2 1 0.253383 1 1 1 1 4 1 7 1 -0.147046 1 1 1 1 7 1 2 1 -0.516746 1 1 1 1 7 1 4 1 -0.147046 Total Energy, E(EOM-CCSD) = -0.338384811138 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:55:02 2020, MaxMem= 33554432 cpu: 8.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 38 4.535343 Leave Link 108 at Fri Dec 4 12:55:02 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.400000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.400000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 174.1163543 174.1163543 Leave Link 202 at Fri Dec 4 12:55:02 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2204905036 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:55:02 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:55:03 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:55:03 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:55:03 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.979769692824684 Leave Link 401 at Fri Dec 4 12:55:04 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071765. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.880354233470855 DIIS: error= 8.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.880354233470855 IErMin= 1 ErrMin= 8.97D-04 ErrMax= 8.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-06 BMatP= 4.86D-06 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.528 Goal= None Shift= 0.000 RMSDP=5.66D-05 MaxDP=1.37D-03 OVMax= 2.36D-03 Cycle 2 Pass 1 IDiag 1: E=-0.880364716825604 Delta-E= -0.000010483355 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.880364716825604 IErMin= 2 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 4.86D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.164D+00 0.116D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.164D+00 0.116D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=4.31D-04 DE=-1.05D-05 OVMax= 6.31D-04 Cycle 3 Pass 1 IDiag 1: E=-0.880365229153999 Delta-E= -0.000000512328 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.880365229153999 IErMin= 3 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-01-0.248D+00 0.122D+01 Coeff: 0.275D-01-0.248D+00 0.122D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=8.03D-05 DE=-5.12D-07 OVMax= 8.77D-05 Cycle 4 Pass 1 IDiag 1: E=-0.880365237408880 Delta-E= -0.000000008255 Rises=F Damp=F DIIS: error= 8.74D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.880365237408880 IErMin= 4 ErrMin= 8.74D-07 ErrMax= 8.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 2.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-02 0.283D-01-0.182D+00 0.116D+01 Coeff: -0.279D-02 0.283D-01-0.182D+00 0.116D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=6.33D-06 DE=-8.25D-09 OVMax= 4.75D-06 Cycle 5 Pass 1 IDiag 1: E=-0.880365237437298 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 3.69D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.880365237437298 IErMin= 5 ErrMin= 3.69D-08 ErrMax= 3.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-14 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.250D-02 0.168D-01-0.130D+00 0.112D+01 Coeff: 0.234D-03-0.250D-02 0.168D-01-0.130D+00 0.112D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=9.39D-09 MaxDP=1.88D-07 DE=-2.84D-11 OVMax= 1.65D-07 SCF Done: E(RHF) = -0.880365237437 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.3482 KE= 6.529689305847D-01 PE=-2.134025902043D+00 EE= 3.802012304421D-01 Leave Link 502 at Fri Dec 4 12:55:05 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12386092D+02 Leave Link 801 at Fri Dec 4 12:55:05 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.858499182411890 Root 2 : 11.974132264085630 Root 3 : 12.693339113352180 Root 4 : 15.222139665892440 Root 5 : 15.618506420496820 Root 6 : 15.618506420496850 Root 7 : 17.869857607096880 Root 8 : 17.869857607097000 Root 9 : 23.113625682618990 Root 10 : 32.657142484825350 Root 11 : 34.977096707533970 Root 12 : 50.235968364734570 Root 13 : 50.235968364734980 Root 14 : 51.846773985430150 Root 15 : 51.846773985430860 Root 16 : 51.924099704132490 Root 17 : 53.835338382287550 Root 18 : 54.520251286287680 Root 19 : 55.978817655107560 Root 20 : 55.978817655107840 Root 21 : 56.791808295331090 Root 22 : 56.791808295331190 Root 23 : 57.066355582857880 Root 24 : 57.066355582857880 Root 25 : 59.158525385966340 Root 26 : 59.158525385966350 Root 27 : 69.431182757881810 Root 28 : 84.432813056852400 Root 29 : 84.459956826145670 Root 30 : 119.910416089770500 Root 31 : 119.910416089771600 Root 32 : 121.046077594927100 Root 33 : 121.046077594927300 Root 34 : 121.493315482222100 Root 35 : 124.602868015994400 Root 36 : 163.023038453961600 Root 37 : 163.023038453961900 Root 38 : 163.032262302549800 Root 39 : 163.048763492001300 Root 40 : 163.048763492001500 Iteration 2 Dimension 63 NMult 40 NNew 23 CISAX will form 23 AO SS matrices at one time. NMat= 23 NSing= 23 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.090739884537050 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.090739884537051 Root 7 not converged, maximum delta is 0.236168507309299 Root 8 not converged, maximum delta is 0.236168507309299 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.858459524607281 Change is -0.000039657804609 Root 2 : 11.974090335121530 Change is -0.000041928964108 Root 3 : 12.693283011377880 Change is -0.000056101974299 Root 4 : 15.222119745716350 Change is -0.000019920176083 Root 5 : 15.618495713960270 Change is -0.000010706536579 Root 6 : 15.618495713960320 Change is -0.000010706536498 Root 7 : 17.869848043354290 Change is -0.000009563742590 Root 8 : 17.869848043354480 Change is -0.000009563742520 Root 9 : 23.113612797042890 Change is -0.000012885576096 Root 10 : 32.657032867538020 Change is -0.000109617287333 Root 11 : 34.976973038732080 Change is -0.000123668801894 Root 12 : 50.235909352284000 Change is -0.000059012450570 Root 13 : 50.235909352284370 Change is -0.000059012450612 Root 14 : 51.846686638123860 Change is -0.000087347306279 Root 15 : 51.846686638124450 Change is -0.000087347306412 Root 16 : 51.923993301824740 Change is -0.000106402307755 Root 17 : 53.835262199476260 Change is -0.000076182811292 Root 18 : 54.520138428594390 Change is -0.000112857693292 Root 19 : 55.978706810303470 Change is -0.000110844804090 Root 20 : 55.978706810303780 Change is -0.000110844804066 Root 21 : 56.791683093940900 Change is -0.000125201390186 Root 22 : 56.791683093940920 Change is -0.000125201390271 Root 23 : 57.066205783076330 Change is -0.000149799781545 Root 24 : 57.066205783076470 Change is -0.000149799781412 Root 25 : 59.158379192672620 Change is -0.000146193293720 Root 26 : 59.158379192672640 Change is -0.000146193293708 Root 27 : 69.431017687107110 Change is -0.000165070774695 Root 28 : 84.432188922298650 Change is -0.000624134553735 Root 29 : 84.459321491733140 Change is -0.000635334412534 Root 30 : 119.909981012500100 Change is -0.000435077270428 Root 31 : 119.909981012501200 Change is -0.000435077270428 Root 32 : 121.045635653143100 Change is -0.000441941784013 Root 33 : 121.045635653143200 Change is -0.000441941784134 Root 34 : 121.492892565124200 Change is -0.000422917097899 Root 35 : 124.602432549212800 Change is -0.000435466781638 Root 36 : 163.023037076385000 Change is -0.000001377576603 Root 37 : 163.023037076385300 Change is -0.000001377576676 Root 38 : 163.032260762757200 Change is -0.000001539792572 Root 39 : 163.048761977045300 Change is -0.000001514955989 Root 40 : 163.048761977045300 Change is -0.000001514956110 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.2546 10.5927 1.5204 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1515 0.0230 0.0071 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.4470 1.4438 0.0000 2.2842 0.8741 6 1.4438 0.4470 0.0000 2.2842 0.8741 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.5140 0.2642 0.1496 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.2372 0.0563 0.1742 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1305 0.0170 0.0243 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.1745 -0.5635 0.0000 0.3480 0.4042 6 -0.5635 -0.1745 0.0000 0.3480 0.4042 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3891 0.1514 0.1188 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.2778 0.3957 0.0000 6 0.3957 -1.2778 0.0000 7 -0.9727 -0.5602 0.0000 8 -0.5602 0.9727 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.0757 0.0000 0.0000 0.0000 2 -0.8951 -0.8951 -0.6161 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.5916 0.0000 0.0000 0.0000 4 -0.0322 -0.0322 2.4567 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.3957 -1.2778 6 0.0000 0.0000 0.0000 0.0000 -1.2778 -0.3957 7 0.0000 0.0000 0.0000 0.0000 -0.7698 1.3366 8 0.0000 0.0000 0.0000 0.0000 1.3366 0.7698 9 0.0000 0.0000 -1.7648 0.0000 0.0000 0.0000 10 0.0110 0.0110 0.6200 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 403.8865 -403.9634 0.0000 -0.0256 6 -403.9634 403.8865 0.0000 -0.0256 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.7720 0.7720 0.5146 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0198 -0.0198 -0.0132 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.0780 -0.8136 0.0000 0.8915 0.5944 6 -0.8136 -0.0780 0.0000 0.8915 0.5944 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2000 0.2000 0.1333 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.8585 eV 211.63 nm f=1.5204 =0.000 1 -> 2 0.69953 1 -> 4 -0.10050 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.9741 eV 103.54 nm f=0.0000 =0.000 1 -> 3 0.70615 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.6933 eV 97.68 nm f=0.0071 =0.000 1 -> 2 0.10045 1 -> 4 0.69950 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.2221 eV 81.45 nm f=0.0000 =0.000 1 -> 5 0.70589 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.6185 eV 79.38 nm f=0.8741 =0.000 1 -> 6 -0.52930 1 -> 7 0.46882 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.6185 eV 79.38 nm f=0.8741 =0.000 1 -> 6 0.46882 1 -> 7 0.52930 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 17.8698 eV 69.38 nm f=0.0000 =0.000 1 -> 8 0.70489 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 17.8698 eV 69.38 nm f=0.0000 =0.000 1 -> 9 0.70489 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 23.1136 eV 53.64 nm f=0.1496 =0.000 1 -> 10 0.70573 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.6570 eV 37.97 nm f=0.0000 =0.000 1 -> 11 0.70656 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.319758689922 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:55:07 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12386092D+02 Leave Link 801 at Fri Dec 4 12:55:07 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275977 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.9323702823D-01 E2= -0.6731075173D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1045579757D+01 E2 = -0.6731075173D-01 EUMP2 = -0.94767598916837D+00 Leave Link 804 at Fri Dec 4 12:55:08 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.62758545D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.6892509D-01 conv= 1.00D-06. RLE energy= -0.1004812240 E3= -0.28649114D-01 EUMP3= -0.97632510292D+00 E4(DQ)= -0.16449421D-01 UMP4(DQ)= -0.99277452365D+00 E4(SDQ)= -0.20569628D-01 UMP4(SDQ)= -0.99689473133D+00 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.89531635E-01 E(Corr)= -0.96989687211 NORM(A)= 0.11365370D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.5983842D-02 conv= 1.00D-06. RLE energy= -0.1347417322 DE(Corr)= -0.11477413 E(CORR)= -0.99513936460 Delta=-2.52D-02 NORM(A)= 0.12553001D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2086717D-02 conv= 1.00D-06. RLE energy= -0.1229920114 DE(Corr)= -0.12882554 E(CORR)= -1.0091907819 Delta=-1.41D-02 NORM(A)= 0.12134376D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3090154D-02 conv= 1.00D-06. RLE energy= -0.1278423937 DE(Corr)= -0.12515596 E(CORR)= -1.0055211965 Delta= 3.67D-03 NORM(A)= 0.12318767D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.1265500D-03 conv= 1.00D-06. RLE energy= -0.1266896544 DE(Corr)= -0.12722052 E(CORR)= -1.0075857615 Delta=-2.06D-03 NORM(A)= 0.12272833D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8159048D-04 conv= 1.00D-06. RLE energy= -0.1267314339 DE(Corr)= -0.12671108 E(CORR)= -1.0070763130 Delta= 5.09D-04 NORM(A)= 0.12274545D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.3980621D-05 conv= 1.00D-06. RLE energy= -0.1267390788 DE(Corr)= -0.12673697 E(CORR)= -1.0071022114 Delta=-2.59D-05 NORM(A)= 0.12274792D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.2489651D-06 conv= 1.00D-06. RLE energy= -0.1267404445 DE(Corr)= -0.12673978 E(CORR)= -1.0071050204 Delta=-2.81D-06 NORM(A)= 0.12274838D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0536018D-06 conv= 1.00D-06. RLE energy= -0.1267402916 DE(Corr)= -0.12674039 E(CORR)= -1.0071056229 Delta=-6.02D-07 NORM(A)= 0.12274831D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.5749977D-07 conv= 1.00D-06. RLE energy= -0.1267404459 DE(Corr)= -0.12674034 E(CORR)= -1.0071055814 Delta= 4.15D-08 NORM(A)= 0.12274837D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2465466D-07 conv= 1.00D-06. RLE energy= -0.1267403805 DE(Corr)= -0.12674041 E(CORR)= -1.0071056465 Delta=-6.52D-08 NORM(A)= 0.12274835D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5459634D-08 conv= 1.00D-06. RLE energy= -0.1267403841 DE(Corr)= -0.12674038 E(CORR)= -1.0071056199 Delta= 2.66D-08 NORM(A)= 0.12274835D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5991662D-09 conv= 1.00D-06. RLE energy= -0.1267403849 DE(Corr)= -0.12674038 E(CORR)= -1.0071056220 Delta=-2.12D-09 NORM(A)= 0.12274835D+01 CI/CC converged in 13 iterations to DelEn=-2.12D-09 Conv= 1.00D-08 ErrA1= 2.60D-09 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value ABAB 1 1 2 2 -0.655137D+00 ABAB 1 1 2 4 -0.145029D+00 ABAB 1 1 4 2 -0.145029D+00 Largest amplitude= 6.55D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.496091290748 Root 2 = 15.183480904953 Root 3 = 16.260510432002 Root 4 = 18.523937309001 Root 5 = 18.892814937646 Root 6 = 18.892814937646 Root 7 = 21.216036122422 Root 8 = 21.216036122422 Root 9 = 26.506939215302 Root 10 = 36.153173371481 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.47D-01 Max= 1.11D-01 Root I= 2 Norm= 3.90D-01 Max= 1.24D-01 Root I= 3 Norm= 4.66D-01 Max= 1.27D-01 Root I= 4 Norm= 3.76D-01 Max= 1.41D-01 Root I= 5 Norm= 3.79D-01 Max= 1.46D-01 Root I= 6 Norm= 3.79D-01 Max= 1.63D-01 Root I= 7 Norm= 3.61D-01 Max= 1.33D-01 Root I= 8 Norm= 3.61D-01 Max= 1.29D-01 Root I= 9 Norm= 3.84D-01 Max= 1.44D-01 Root I= 10 Norm= 5.52D-01 Max= 1.65D-01 Root I= 11 Norm= 8.89D-01 Max= 8.02D-01 Root I= 12 Norm= 8.89D-01 Max= 6.41D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Renormalizing I= 5 Err= 2.05D-06 Renormalizing I= 6 Err= 2.05D-06 Right eigenvalues (eV) at iteration 2 Root 1 = 8.041918421315 Root 2 = 8.929504964638 Root 3 = 13.476854190523 Root 4 = 15.558266512466 Root 5 = 16.600876886967 Root 6 = 16.600876886967 Root 7 = 17.150435530008 Root 8 = 17.150435530093 Root 9 = 17.710040281957 Root 10 = 19.133314671717 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.62D-01 Max= 3.03D-02 Root I= 2 Norm= 1.73D-01 Max= 3.89D-02 Root I= 3 Norm= 2.41D-01 Max= 6.03D-02 Root I= 4 Norm= 3.78D-01 Max= 1.03D-01 Root I= 5 Norm= 1.04D-01 Max= 5.10D-02 Root I= 6 Norm= 1.04D-01 Max= 4.78D-02 Root I= 7 Norm= 2.96D-01 Max= 4.44D-02 Root I= 8 Norm= 2.96D-01 Max= 4.39D-02 Root I= 9 Norm= 1.55D-01 Max= 3.72D-02 Root I= 10 Norm= 2.45D-01 Max= 5.44D-02 Root I= 11 Norm= 6.37D-01 Max= 4.26D-01 Root I= 12 Norm= 6.37D-01 Max= 4.59D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Renormalizing I= 5 Err= 1.58D-06 Renormalizing I= 6 Err= 1.58D-06 Right eigenvalues (eV) at iteration 3 Root 1 = 7.950167282272 Root 2 = 8.341353437818 Root 3 = 12.962620136150 Root 4 = 13.440175718680 Root 5 = 16.395585051452 Root 6 = 16.395585051452 Root 7 = 16.409943282148 Root 8 = 16.409943282191 Root 9 = 17.568620443449 Root 10 = 18.243621890438 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.11D-02 Max= 4.94D-03 Root I= 2 Norm= 3.67D-02 Max= 6.23D-03 Root I= 3 Norm= 7.12D-02 Max= 1.38D-02 Root I= 4 Norm= 1.73D-01 Max= 2.80D-02 Root I= 5 Norm= 3.00D-02 Max= 8.82D-03 Root I= 6 Norm= 3.00D-02 Max= 7.41D-03 Root I= 7 Norm= 6.91D-02 Max= 1.17D-02 Root I= 8 Norm= 6.91D-02 Max= 1.26D-02 Root I= 9 Norm= 3.64D-02 Max= 5.18D-03 Root I= 10 Norm= 1.02D-01 Max= 2.29D-02 Root I= 11 Norm= 6.43D-01 Max= 3.89D-01 Root I= 12 Norm= 6.43D-01 Max= 4.74D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 7.949078112866 Root 2 = 8.310541405732 Root 3 = 12.936337463680 Root 4 = 13.198209711288 Root 5 = 16.371690067621 Root 6 = 16.371690067621 Root 7 = 16.381587434619 Root 8 = 16.381587434619 Root 9 = 17.560807405002 Root 10 = 18.103070191114 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.34D-03 Max= 6.68D-04 Root I= 2 Norm= 8.45D-03 Max= 1.39D-03 Root I= 3 Norm= 1.66D-02 Max= 3.26D-03 Root I= 4 Norm= 4.06D-02 Max= 7.95D-03 Root I= 5 Norm= 1.92D-02 Max= 4.00D-03 Root I= 6 Norm= 1.92D-02 Max= 4.20D-03 Root I= 7 Norm= 6.90D-03 Max= 1.54D-03 Root I= 8 Norm= 6.90D-03 Max= 1.70D-03 Root I= 9 Norm= 7.95D-03 Max= 1.53D-03 Root I= 10 Norm= 4.68D-02 Max= 8.15D-03 Root I= 11 Norm= 6.73D-01 Max= 4.29D-01 Root I= 12 Norm= 6.73D-01 Max= 5.13D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 7.949231565425 Root 2 = 8.305935313379 Root 3 = 12.931909921547 Root 4 = 13.169227835276 Root 5 = 16.358041561100 Root 6 = 16.358041561100 Root 7 = 16.377464689962 Root 8 = 16.377464689962 Root 9 = 17.556496411701 Root 10 = 18.089593801314 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.40D-04 Max= 8.77D-05 Root I= 2 Norm= 1.77D-03 Max= 2.37D-04 Root I= 3 Norm= 2.44D-03 Max= 5.19D-04 Root I= 4 Norm= 1.03D-02 Max= 2.66D-03 Root I= 5 Norm= 4.09D-03 Max= 6.00D-04 Root I= 6 Norm= 4.10D-03 Max= 5.79D-04 Root I= 7 Norm= 1.20D-03 Max= 2.87D-04 Root I= 8 Norm= 1.20D-03 Max= 3.41D-04 Root I= 9 Norm= 2.00D-03 Max= 3.09D-04 Root I= 10 Norm= 7.95D-03 Max= 1.80D-03 Root I= 11 Norm= 6.70D-01 Max= 5.11D-01 Root I= 12 Norm= 6.70D-01 Max= 4.41D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 7.949231531523 Root 2 = 8.305402321245 Root 3 = 12.931399177372 Root 4 = 13.164140652004 Root 5 = 16.356881140855 Root 6 = 16.356881140855 Root 7 = 16.377155859026 Root 8 = 16.377155859026 Root 9 = 17.556101987955 Root 10 = 18.090640971631 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 7.50D-05 Max= 1.05D-05 Root I= 2 Norm= 2.32D-04 Max= 5.27D-05 Root I= 3 Norm= 3.55D-04 Max= 6.56D-05 Root I= 4 Norm= 1.46D-03 Max= 3.54D-04 Root I= 5 Norm= 8.45D-04 Max= 1.35D-04 Root I= 6 Norm= 8.68D-04 Max= 1.55D-04 Root I= 7 Norm= 1.39D-04 Max= 2.28D-05 Root I= 8 Norm= 1.39D-04 Max= 2.15D-05 Root I= 9 Norm= 3.38D-04 Max= 7.19D-05 Root I= 10 Norm= 1.40D-03 Max= 3.26D-04 Root I= 11 Norm= 6.31D-01 Max= 3.53D-01 Root I= 12 Norm= 6.31D-01 Max= 4.15D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 7.949232944056 Root 2 = 8.305426090787 Root 3 = 12.931343149247 Root 4 = 13.163946433779 Root 5 = 16.356731354553 Root 6 = 16.356731354569 Root 7 = 16.377173345522 Root 8 = 16.377173345522 Root 9 = 17.556078123629 Root 10 = 18.090675842756 Norms of the Right Residuals Root I= 1 Norm= 8.03D-06 Max= 1.14D-06 Root I= 2 Norm= 2.83D-05 Max= 5.08D-06 Root I= 3 Norm= 5.01D-05 Max= 9.02D-06 Root I= 4 Norm= 2.01D-04 Max= 5.32D-05 Root I= 5 Norm= 1.25D-04 Max= 1.77D-05 Root I= 6 Norm= 1.25D-04 Max= 1.74D-05 Root I= 7 Norm= 1.15D-05 Max= 2.33D-06 Root I= 8 Norm= 1.15D-05 Max= 1.95D-06 Root I= 9 Norm= 7.72D-05 Max= 1.04D-05 Root I= 10 Norm= 2.07D-04 Max= 3.31D-05 New vectors created: 9 Right Eigenvector. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 91, NOld= 82, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 7.949233219569 Root 2 = 8.305430331231 Root 3 = 12.931339036498 Root 4 = 13.163924959494 Root 5 = 16.356722782413 Root 6 = 16.356722782609 Root 7 = 16.377174480238 Root 8 = 16.377174480238 Root 9 = 17.556082092386 Root 10 = 18.090641983055 Norms of the Right Residuals Root I= 1 Norm= 6.00D-06 Max= 8.27D-07 Root I= 2 Norm= 5.16D-06 Max= 8.84D-07 Root I= 3 Norm= 7.74D-06 Max= 1.69D-06 Root I= 4 Norm= 3.96D-05 Max= 7.59D-06 Root I= 5 Norm= 2.27D-05 Max= 3.03D-06 Root I= 6 Norm= 2.27D-05 Max= 3.72D-06 Root I= 7 Norm= 1.56D-06 Max= 2.99D-07 Root I= 8 Norm= 1.56D-06 Max= 2.43D-07 Root I= 9 Norm= 1.38D-05 Max= 2.36D-06 Root I= 10 Norm= 3.66D-05 Max= 6.84D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 100, NOld= 91, NNew= 9 Right eigenvalues (eV) at iteration 9 Root 1 = 7.949233372679 Root 2 = 8.305430658533 Root 3 = 12.931339188169 Root 4 = 13.163921576143 Root 5 = 16.356723354560 Root 6 = 16.356723354560 Root 7 = 16.377174734327 Root 8 = 16.377174734327 Root 9 = 17.556083131632 Root 10 = 18.090638416848 Norms of the Right Residuals Root I= 1 Norm= 5.90D-06 Max= 6.72D-07 Root I= 2 Norm= 6.75D-07 Max= 1.04D-07 Root I= 3 Norm= 8.73D-07 Max= 1.77D-07 Root I= 4 Norm= 5.57D-06 Max= 8.75D-07 Root I= 5 Norm= 5.63D-06 Max= 7.19D-07 Root I= 6 Norm= 4.61D-06 Max= 6.37D-07 Root I= 7 Norm= 2.92D-07 Max= 4.26D-08 Root I= 8 Norm= 2.85D-07 Max= 3.99D-08 Root I= 9 Norm= 2.47D-06 Max= 3.66D-07 Root I= 10 Norm= 4.37D-06 Max= 8.52D-07 New vectors created: 6 Right Eigenvector. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 100, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 7.949233445022 Root 2 = 8.305430644317 Root 3 = 12.931339163236 Root 4 = 13.163920932038 Root 5 = 16.356723949302 Root 6 = 16.356723949302 Root 7 = 16.377174752052 Root 8 = 16.377174755601 Root 9 = 17.556083060318 Root 10 = 18.090637582730 Norms of the Right Residuals Root I= 1 Norm= 5.74D-06 Max= 6.85D-07 Root I= 2 Norm= 2.07D-07 Max= 3.51D-08 Root I= 3 Norm= 3.21D-07 Max= 6.99D-08 Root I= 4 Norm= 7.57D-07 Max= 1.52D-07 Root I= 5 Norm= 9.39D-07 Max= 2.11D-07 Root I= 6 Norm= 7.18D-07 Max= 1.64D-07 Root I= 7 Norm= 1.99D-07 Max= 2.76D-08 Root I= 8 Norm= 1.54D-07 Max= 2.47D-08 Root I= 9 Norm= 1.84D-06 Max= 2.35D-07 Root I= 10 Norm= 5.70D-07 Max= 8.52D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 110, NOld= 106, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 7.949233445021 Root 2 = 8.305430644317 Root 3 = 12.931339163236 Root 4 = 13.163920932038 Root 5 = 16.356724106606 Root 6 = 16.356724107952 Root 7 = 16.377174754151 Root 8 = 16.377174756171 Root 9 = 17.556083060318 Root 10 = 18.090637582730 Norms of the Right Residuals Root I= 1 Norm= 5.74D-06 Max= 6.85D-07 Root I= 2 Norm= 2.07D-07 Max= 3.51D-08 Root I= 3 Norm= 3.21D-07 Max= 6.99D-08 Root I= 4 Norm= 7.57D-07 Max= 1.52D-07 Root I= 5 Norm= 2.29D-07 Max= 4.21D-08 Root I= 6 Norm= 2.21D-07 Max= 2.50D-08 Root I= 7 Norm= 1.76D-07 Max= 2.53D-08 Root I= 8 Norm= 1.48D-07 Max= 2.37D-08 Root I= 9 Norm= 1.84D-06 Max= 2.35D-07 Root I= 10 Norm= 5.70D-07 Max= 8.52D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 110, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 7.949233445021 Root 2 = 8.305430644317 Root 3 = 12.931339163236 Root 4 = 13.163920932038 Root 5 = 16.356724130498 Root 6 = 16.356724132114 Root 7 = 16.377174754546 Root 8 = 16.377174756126 Root 9 = 17.556083060318 Root 10 = 18.090637582730 Norms of the Right Residuals Root I= 1 Norm= 5.74D-06 Max= 6.85D-07 Root I= 2 Norm= 2.07D-07 Max= 3.51D-08 Root I= 3 Norm= 3.21D-07 Max= 6.99D-08 Root I= 4 Norm= 7.57D-07 Max= 1.52D-07 Root I= 5 Norm= 1.52D-07 Max= 2.24D-08 Root I= 6 Norm= 1.87D-07 Max= 3.20D-08 Root I= 7 Norm= 1.75D-07 Max= 2.75D-08 Root I= 8 Norm= 1.50D-07 Max= 2.42D-08 Root I= 9 Norm= 1.84D-06 Max= 2.35D-07 Root I= 10 Norm= 5.70D-07 Max= 8.52D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 114, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 7.949233445022 Root 2 = 8.305430644317 Root 3 = 12.931339163236 Root 4 = 13.163920932038 Root 5 = 16.356724131134 Root 6 = 16.356724133032 Root 7 = 16.377174754842 Root 8 = 16.377174755990 Root 9 = 17.556083060318 Root 10 = 18.090637582730 Norms of the Right Residuals Root I= 1 Norm= 5.74D-06 Max= 6.85D-07 Root I= 2 Norm= 2.07D-07 Max= 3.51D-08 Root I= 3 Norm= 3.21D-07 Max= 6.99D-08 Root I= 4 Norm= 7.57D-07 Max= 1.52D-07 Root I= 5 Norm= 1.57D-07 Max= 2.53D-08 Root I= 6 Norm= 1.55D-07 Max= 2.54D-08 Root I= 7 Norm= 1.86D-07 Max= 3.12D-08 Root I= 8 Norm= 1.63D-07 Max= 2.77D-08 Root I= 9 Norm= 1.84D-06 Max= 2.35D-07 Root I= 10 Norm= 5.70D-07 Max= 8.52D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 117, NNew= 3 Right eigenvalues (eV) at iteration 14 Root 1 = 7.949233445022 Root 2 = 8.305430644317 Root 3 = 12.931339163236 Root 4 = 13.163920932038 Root 5 = 16.356724132395 Root 6 = 16.356724134048 Root 7 = 16.377174754393 Root 8 = 16.377174755881 Root 9 = 17.556083060318 Root 10 = 18.090637582730 Norms of the Right Residuals Root I= 1 Norm= 5.74D-06 Max= 6.85D-07 Root I= 2 Norm= 2.07D-07 Max= 3.51D-08 Root I= 3 Norm= 3.21D-07 Max= 6.99D-08 Root I= 4 Norm= 7.57D-07 Max= 1.52D-07 Root I= 5 Norm= 1.37D-07 Max= 2.06D-08 Root I= 6 Norm= 1.37D-07 Max= 2.49D-08 Root I= 7 Norm= 1.71D-07 Max= 3.14D-08 Root I= 8 Norm= 1.54D-07 Max= 2.60D-08 Root I= 9 Norm= 1.84D-06 Max= 2.35D-07 Root I= 10 Norm= 5.70D-07 Max= 8.52D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.292128966530 7.949233445022 155.969991823110 2 0.305218973313 8.305430644317 149.280865558529 3 0.475217990733 12.931339163236 95.878845939242 4 0.483765213836 13.163920932038 94.184846735328 5 0.601098577575 16.356724132395 75.800133656618 6 0.601098577636 16.356724134048 75.800133648958 7 0.601850124138 16.377174754393 75.705479975257 8 0.601850124192 16.377174755881 75.705479968379 9 0.645174209086 17.556083060318 70.621782271150 10 0.664818727173 18.090637582730 68.535001585769 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 7.9492 eV 155.97 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.664719 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.664719 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.128998 1 1 1 1 2 1 5 1 0.169999 1 1 1 1 3 1 2 1 0.128998 1 1 1 1 5 1 2 1 0.169999 ---------------------------------------------- Excited State 2: Singlet-A 8.3054 eV 149.28 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.177019 1 1 5 1 0.137077 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.177019 1 1 5 1 0.137077 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.928349 1 1 1 1 2 1 4 1 -0.108775 1 1 1 1 4 1 2 1 -0.108775 ---------------------------------------------- Excited State 3: Singlet-A 12.9313 eV 95.88 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.535064 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.535064 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.441534 1 1 1 1 3 1 2 1 -0.441534 ---------------------------------------------- Excited State 4: Singlet-A 13.1639 eV 94.18 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.546397 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.546397 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.266217 1 1 1 1 2 1 4 1 -0.370929 1 1 1 1 4 1 2 1 -0.370929 1 1 1 1 4 1 4 1 -0.184519 ---------------------------------------------- Excited State 5: Singlet-A 16.3567 eV 75.80 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.367132 1 1 9 1 0.285743 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.367132 1 1 9 1 0.285743 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.506028 1 1 1 1 2 1 7 1 -0.121849 1 1 1 1 6 1 2 1 -0.506028 1 1 1 1 7 1 2 1 -0.121849 ---------------------------------------------- Excited State 6: Singlet-A 16.3567 eV 75.80 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.456340 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.456340 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.118319 1 1 1 1 2 1 7 1 -0.506865 1 1 1 1 6 1 2 1 -0.118319 1 1 1 1 7 1 2 1 -0.506865 ---------------------------------------------- Excited State 7: Singlet-A 16.3772 eV 75.71 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.574713 1 1 7 1 -0.192266 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.574713 1 1 7 1 -0.192266 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.350535 1 1 1 1 8 1 2 1 0.350535 ---------------------------------------------- Excited State 8: Singlet-A 16.3772 eV 75.71 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.155830 1 1 7 1 0.585643 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.155830 1 1 7 1 0.585643 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.222975 1 1 1 1 2 1 9 1 -0.272855 1 1 1 1 8 1 2 1 -0.222975 1 1 1 1 9 1 2 1 -0.272855 ---------------------------------------------- Excited State 9: Singlet-A 17.5561 eV 70.62 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.646440 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.646440 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.217328 1 1 1 1 2 1 10 1 -0.209721 1 1 1 1 10 1 2 1 -0.209721 ---------------------------------------------- Excited State 10: Singlet-A 18.0906 eV 68.54 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.233974 1 1 10 1 0.255730 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.233974 1 1 10 1 0.255730 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.185833 1 1 1 1 2 1 5 1 -0.557351 1 1 1 1 3 1 2 1 0.185833 1 1 1 1 4 1 5 1 -0.141859 1 1 1 1 5 1 2 1 -0.557351 1 1 1 1 5 1 4 1 -0.141859 Total Energy, E(EOM-CCSD) = -0.342286894825 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:55:50 2020, MaxMem= 33554432 cpu: 7.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 39 4.629829 Leave Link 108 at Fri Dec 4 12:55:50 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.450000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.450000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 167.0820826 167.0820826 Leave Link 202 at Fri Dec 4 12:55:50 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2159906974 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:55:51 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:55:51 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:55:51 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:55:51 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.976614096726962 Leave Link 401 at Fri Dec 4 12:55:51 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071737. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.875569095490121 DIIS: error= 8.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.875569095490121 IErMin= 1 ErrMin= 8.36D-04 ErrMax= 8.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-06 BMatP= 4.32D-06 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.495 Goal= None Shift= 0.000 RMSDP=5.54D-05 MaxDP=1.34D-03 OVMax= 2.26D-03 Cycle 2 Pass 1 IDiag 1: E=-0.875578596749486 Delta-E= -0.000009501259 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.875578596749486 IErMin= 2 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 4.32D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.165D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.165D+00 0.117D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=4.22D-04 DE=-9.50D-06 OVMax= 6.04D-04 Cycle 3 Pass 1 IDiag 1: E=-0.875579061638568 Delta-E= -0.000000464889 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.875579061638568 IErMin= 3 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-01-0.248D+00 0.122D+01 Coeff: 0.278D-01-0.248D+00 0.122D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=7.61D-05 DE=-4.65D-07 OVMax= 8.27D-05 Cycle 4 Pass 1 IDiag 1: E=-0.875579068943279 Delta-E= -0.000000007305 Rises=F Damp=F DIIS: error= 8.15D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.875579068943279 IErMin= 4 ErrMin= 8.15D-07 ErrMax= 8.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-12 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-02 0.281D-01-0.180D+00 0.115D+01 Coeff: -0.281D-02 0.281D-01-0.180D+00 0.115D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=5.82D-06 DE=-7.30D-09 OVMax= 4.37D-06 Cycle 5 Pass 1 IDiag 1: E=-0.875579068967332 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.875579068967332 IErMin= 5 ErrMin= 3.35D-08 ErrMax= 3.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 9.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.252D-02 0.169D-01-0.131D+00 0.112D+01 Coeff: 0.240D-03-0.252D-02 0.169D-01-0.131D+00 0.112D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=8.63D-09 MaxDP=1.69D-07 DE=-2.41D-11 OVMax= 1.55D-07 SCF Done: E(RHF) = -0.875579068967 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.3414 KE= 6.527387588634D-01 PE=-2.121136875563D+00 EE= 3.768283503484D-01 Leave Link 502 at Fri Dec 4 12:55:52 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12405061D+02 Leave Link 801 at Fri Dec 4 12:55:52 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 5.795528954276437 Root 2 : 11.934172150120830 Root 3 : 12.626812957514860 Root 4 : 15.049605408762330 Root 5 : 15.630565280889740 Root 6 : 15.630565280889740 Root 7 : 17.738096192435700 Root 8 : 17.738096192435710 Root 9 : 22.812561986126930 Root 10 : 32.546473842123540 Root 11 : 34.932628931418070 Root 12 : 50.191420932311190 Root 13 : 50.191420932311200 Root 14 : 51.590864302828560 Root 15 : 51.838438636364170 Root 16 : 51.838438636364760 Root 17 : 53.309489619607940 Root 18 : 55.157268312021540 Root 19 : 56.117486607259630 Root 20 : 56.117486607259710 Root 21 : 56.779718487139670 Root 22 : 56.779718487139810 Root 23 : 56.992727168071550 Root 24 : 56.992740563933690 Root 25 : 58.753240464743550 Root 26 : 58.753240464743600 Root 27 : 68.411673941194220 Root 28 : 84.302843907521980 Root 29 : 84.399834761342210 Root 30 : 119.852133603013600 Root 31 : 119.852133603015600 Root 32 : 120.972043158317900 Root 33 : 120.972043158318100 Root 34 : 122.254817427222000 Root 35 : 123.793867677941300 Root 36 : 163.001008177446000 Root 37 : 163.001008177446200 Root 38 : 163.011344081917100 Root 39 : 163.011344081918000 Root 40 : 163.018031083999000 Iteration 2 Dimension 64 NMult 40 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 24 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.265857593456383 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.265857593456383 Root 7 not converged, maximum delta is 0.192767841225182 Root 8 not converged, maximum delta is 0.192767841225183 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.795489550315169 Change is -0.000039403961267 Root 2 : 11.934125079910150 Change is -0.000047070210670 Root 3 : 12.626757132038470 Change is -0.000055825476391 Root 4 : 15.049573269217490 Change is -0.000032139544839 Root 5 : 15.630555027497600 Change is -0.000010253392144 Root 6 : 15.630555027497620 Change is -0.000010253392114 Root 7 : 17.738086710299230 Change is -0.000009482136467 Root 8 : 17.738086710299360 Change is -0.000009482136349 Root 9 : 22.812549291993160 Change is -0.000012694133766 Root 10 : 32.546359323014140 Change is -0.000114519109395 Root 11 : 34.932504773218700 Change is -0.000124158199368 Root 12 : 50.191361556572420 Change is -0.000059375738786 Root 13 : 50.191361556572460 Change is -0.000059375738725 Root 14 : 51.590757735314550 Change is -0.000106567514003 Root 15 : 51.838353864704740 Change is -0.000084771659426 Root 16 : 51.838353864705210 Change is -0.000084771659553 Root 17 : 53.309414708736120 Change is -0.000074910871826 Root 18 : 55.157103892549000 Change is -0.000164419472537 Root 19 : 56.117375660705550 Change is -0.000110946554167 Root 20 : 56.117375660705570 Change is -0.000110946554059 Root 21 : 56.779593092599360 Change is -0.000125394540310 Root 22 : 56.779593092599420 Change is -0.000125394540394 Root 23 : 56.992592878150300 Change is -0.000134289921258 Root 24 : 56.992592888728400 Change is -0.000147675205289 Root 25 : 58.753096382429870 Change is -0.000144082313671 Root 26 : 58.753096382429900 Change is -0.000144082313695 Root 27 : 68.411513603947770 Change is -0.000160337246458 Root 28 : 84.302207777929280 Change is -0.000636129592690 Root 29 : 84.399210889391210 Change is -0.000623871951001 Root 30 : 119.851700655124400 Change is -0.000432947889122 Root 31 : 119.851700655126500 Change is -0.000432947889146 Root 32 : 120.971603584511700 Change is -0.000439573806270 Root 33 : 120.971603584511700 Change is -0.000439573806367 Root 34 : 122.254395165279200 Change is -0.000422261942800 Root 35 : 123.793435176031700 Change is -0.000432501909585 Root 36 : 163.001006805777600 Change is -0.000001371668574 Root 37 : 163.001006805777800 Change is -0.000001371668259 Root 38 : 163.011342686981500 Change is -0.000001394935553 Root 39 : 163.011342686982200 Change is -0.000001394935795 Root 40 : 163.018028943101400 Change is -0.000002140897554 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.3163 10.9976 1.5615 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1481 0.0219 0.0068 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.1356 0.9986 0.0000 2.2870 0.8758 6 0.9986 -1.1356 0.0000 2.2870 0.8758 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.5370 0.2884 0.1612 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.2290 0.0524 0.1641 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1357 0.0184 0.0264 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.4419 -0.3886 0.0000 0.3463 0.4019 6 -0.3886 0.4419 0.0000 0.3463 0.4019 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3963 0.1570 0.1249 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.8996 -1.0230 0.0000 6 -1.0230 -0.8996 0.0000 7 -1.1480 0.1252 0.0000 8 0.1252 1.1480 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.0602 0.0000 0.0000 0.0000 2 -0.8900 -0.8900 -0.5889 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.6281 0.0000 0.0000 0.0000 4 -0.0101 -0.0101 2.4946 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.0230 -0.8996 6 0.0000 0.0000 0.0000 0.0000 -0.8996 1.0230 7 0.0000 0.0000 0.0000 0.0000 0.1687 1.5471 8 0.0000 0.0000 0.0000 0.0000 1.5471 -0.1687 9 0.0000 0.0000 -1.8347 0.0000 0.0000 0.0000 10 0.0083 0.0083 0.6444 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -722.4280 722.4279 0.0000 0.0000 6 722.4279 -722.4280 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.7594 0.7594 0.5063 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0201 -0.0201 -0.0134 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5019 -0.3881 0.0000 0.8899 0.5933 6 -0.3881 -0.5019 0.0000 0.8899 0.5933 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2128 0.2128 0.1419 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.7955 eV 213.93 nm f=1.5615 =0.000 1 -> 2 0.69927 1 -> 4 -0.10213 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.9341 eV 103.89 nm f=0.0000 =0.000 1 -> 3 0.70597 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.6268 eV 98.19 nm f=0.0068 =0.000 1 -> 2 0.10204 1 -> 4 0.69927 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.0496 eV 82.38 nm f=0.0000 =0.000 1 -> 5 0.70574 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.6306 eV 79.32 nm f=0.8758 =0.000 1 -> 6 0.56569 1 -> 7 0.42420 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.6306 eV 79.32 nm f=0.8758 =0.000 1 -> 6 -0.42420 1 -> 7 0.56569 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 17.7381 eV 69.90 nm f=0.0000 =0.000 1 -> 8 -0.22804 1 -> 9 0.66924 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 17.7381 eV 69.90 nm f=0.0000 =0.000 1 -> 8 0.66924 1 -> 9 0.22804 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 22.8125 eV 54.35 nm f=0.1612 =0.000 1 -> 10 0.70575 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.5464 eV 38.09 nm f=0.0000 =0.000 1 -> 11 0.70660 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.320477680292 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:55:54 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12405061D+02 Leave Link 801 at Fri Dec 4 12:55:54 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33275977 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.9927813658D-01 E2= -0.6935772263D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1048464657D+01 E2 = -0.6935772263D-01 EUMP2 = -0.94493679159321D+00 Leave Link 804 at Fri Dec 4 12:55:55 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.68857055D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.7520568D-01 conv= 1.00D-06. RLE energy= -0.1039556530 E3= -0.30135939D-01 EUMP3= -0.97507273105D+00 E4(DQ)= -0.17326086D-01 UMP4(DQ)= -0.99239881665D+00 E4(SDQ)= -0.21763031D-01 UMP4(SDQ)= -0.99683576158D+00 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.92441569E-01 E(Corr)= -0.96802063778 NORM(A)= 0.11460983D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.8397866D-02 conv= 1.00D-06. RLE energy= -0.1394393597 DE(Corr)= -0.11884863 E(CORR)= -0.99442769486 Delta=-2.64D-02 NORM(A)= 0.12712006D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.6246586D-02 conv= 1.00D-06. RLE energy= -0.1263638266 DE(Corr)= -0.13282575 E(CORR)= -1.0084048153 Delta=-1.40D-02 NORM(A)= 0.12234646D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4876174D-02 conv= 1.00D-06. RLE energy= -0.1318217340 DE(Corr)= -0.12883906 E(CORR)= -1.0044181319 Delta= 3.99D-03 NORM(A)= 0.12444528D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.8136306D-03 conv= 1.00D-06. RLE energy= -0.1305186103 DE(Corr)= -0.13109197 E(CORR)= -1.0066710403 Delta=-2.25D-03 NORM(A)= 0.12391883D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5784197D-04 conv= 1.00D-06. RLE energy= -0.1305508527 DE(Corr)= -0.13053350 E(CORR)= -1.0061125738 Delta= 5.58D-04 NORM(A)= 0.12393248D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2790766D-05 conv= 1.00D-06. RLE energy= -0.1305571802 DE(Corr)= -0.13055601 E(CORR)= -1.0061350838 Delta=-2.25D-05 NORM(A)= 0.12393449D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.9526376D-06 conv= 1.00D-06. RLE energy= -0.1305592746 DE(Corr)= -0.13055827 E(CORR)= -1.0061373355 Delta=-2.25D-06 NORM(A)= 0.12393523D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3777530D-06 conv= 1.00D-06. RLE energy= -0.1305589449 DE(Corr)= -0.13055912 E(CORR)= -1.0061381930 Delta=-8.57D-07 NORM(A)= 0.12393510D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.7974941D-07 conv= 1.00D-06. RLE energy= -0.1305591402 DE(Corr)= -0.13055902 E(CORR)= -1.0061380894 Delta= 1.04D-07 NORM(A)= 0.12393518D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5847149D-07 conv= 1.00D-06. RLE energy= -0.1305590694 DE(Corr)= -0.13055910 E(CORR)= -1.0061381672 Delta=-7.78D-08 NORM(A)= 0.12393515D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0541510D-08 conv= 1.00D-06. RLE energy= -0.1305590707 DE(Corr)= -0.13055907 E(CORR)= -1.0061381390 Delta= 2.82D-08 NORM(A)= 0.12393515D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.3321676D-09 conv= 1.00D-06. RLE energy= -0.1305590710 DE(Corr)= -0.13055907 E(CORR)= -1.0061381402 Delta=-1.23D-09 NORM(A)= 0.12393515D+01 CI/CC converged in 13 iterations to DelEn=-1.23D-09 Conv= 1.00D-08 ErrA1= 3.33D-09 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.100762D+00 ABAB 1 1 2 2 -0.675587D+00 ABAB 1 1 2 4 -0.145553D+00 ABAB 1 1 4 2 -0.145553D+00 Largest amplitude= 6.76D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.541974373843 Root 2 = 15.242099306432 Root 3 = 16.300635261279 Root 4 = 18.442504380451 Root 5 = 19.006522090833 Root 6 = 19.006522090833 Root 7 = 21.184299202950 Root 8 = 21.184299202950 Root 9 = 26.306826455741 Root 10 = 36.146040474899 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.47D-01 Max= 1.08D-01 Root I= 2 Norm= 3.96D-01 Max= 1.27D-01 Root I= 3 Norm= 4.67D-01 Max= 1.28D-01 Root I= 4 Norm= 3.72D-01 Max= 1.38D-01 Root I= 5 Norm= 3.38D-01 Max= 1.51D-01 Root I= 6 Norm= 3.38D-01 Max= 1.45D-01 Root I= 7 Norm= 3.66D-01 Max= 1.53D-01 Root I= 8 Norm= 3.74D-01 Max= 1.61D-01 Root I= 9 Norm= 3.85D-01 Max= 1.46D-01 Root I= 10 Norm= 5.53D-01 Max= 1.68D-01 Root I= 11 Norm= 7.93D-01 Max= 7.06D-01 Root I= 12 Norm= 7.93D-01 Max= 6.26D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 8.077927744507 Root 2 = 8.995785477076 Root 3 = 13.449029489486 Root 4 = 15.571696290411 Root 5 = 16.611958396515 Root 6 = 16.611958396515 Root 7 = 17.079025926130 Root 8 = 17.079025926134 Root 9 = 17.616003518691 Root 10 = 18.774759819507 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.62D-01 Max= 3.17D-02 Root I= 2 Norm= 1.49D-01 Max= 4.89D-02 Root I= 3 Norm= 2.41D-01 Max= 6.13D-02 Root I= 4 Norm= 3.75D-01 Max= 1.10D-01 Root I= 5 Norm= 1.03D-01 Max= 4.90D-02 Root I= 6 Norm= 1.03D-01 Max= 5.17D-02 Root I= 7 Norm= 2.89D-01 Max= 4.49D-02 Root I= 8 Norm= 2.89D-01 Max= 4.49D-02 Root I= 9 Norm= 1.83D-01 Max= 3.76D-02 Root I= 10 Norm= 2.29D-01 Max= 4.80D-02 Root I= 11 Norm= 6.37D-01 Max= 4.86D-01 Root I= 12 Norm= 6.37D-01 Max= 4.89D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 7.985397111831 Root 2 = 8.341385759479 Root 3 = 12.946537918120 Root 4 = 13.429810196093 Root 5 = 16.377658289580 Root 6 = 16.377658289581 Root 7 = 16.402068720626 Root 8 = 16.402068720626 Root 9 = 17.440734300039 Root 10 = 18.037374523779 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.11D-02 Max= 5.21D-03 Root I= 2 Norm= 4.41D-02 Max= 7.52D-03 Root I= 3 Norm= 6.87D-02 Max= 1.32D-02 Root I= 4 Norm= 1.83D-01 Max= 2.63D-02 Root I= 5 Norm= 6.52D-02 Max= 9.28D-03 Root I= 6 Norm= 6.52D-02 Max= 9.33D-03 Root I= 7 Norm= 2.87D-02 Max= 7.97D-03 Root I= 8 Norm= 2.87D-02 Max= 7.95D-03 Root I= 9 Norm= 4.10D-02 Max= 4.97D-03 Root I= 10 Norm= 8.47D-02 Max= 1.85D-02 Root I= 11 Norm= 6.19D-01 Max= 3.33D-01 Root I= 12 Norm= 6.19D-01 Max= 3.31D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 7.984458456767 Root 2 = 8.303027153090 Root 3 = 12.922817434929 Root 4 = 13.192257862306 Root 5 = 16.340726921398 Root 6 = 16.340726921398 Root 7 = 16.387073266098 Root 8 = 16.387073266098 Root 9 = 17.434413902230 Root 10 = 17.942452618640 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.28D-03 Max= 7.19D-04 Root I= 2 Norm= 1.10D-02 Max= 1.86D-03 Root I= 3 Norm= 1.58D-02 Max= 3.21D-03 Root I= 4 Norm= 4.27D-02 Max= 9.06D-03 Root I= 5 Norm= 1.90D-02 Max= 3.30D-03 Root I= 6 Norm= 1.86D-02 Max= 3.70D-03 Root I= 7 Norm= 6.44D-03 Max= 1.56D-03 Root I= 8 Norm= 6.44D-03 Max= 1.58D-03 Root I= 9 Norm= 8.74D-03 Max= 1.51D-03 Root I= 10 Norm= 3.79D-02 Max= 6.30D-03 Root I= 11 Norm= 6.24D-01 Max= 4.61D-01 Root I= 12 Norm= 6.24D-01 Max= 4.68D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 7.984637088614 Root 2 = 8.296772659800 Root 3 = 12.918316989419 Root 4 = 13.160080332591 Root 5 = 16.326925153492 Root 6 = 16.326925153492 Root 7 = 16.382895167119 Root 8 = 16.382895167119 Root 9 = 17.430827328790 Root 10 = 17.931928579068 Norms of the Right Residuals Root I= 1 Norm= 6.10D-04 Max= 8.22D-05 Root I= 2 Norm= 2.53D-03 Max= 5.32D-04 Root I= 3 Norm= 2.27D-03 Max= 4.90D-04 Root I= 4 Norm= 1.11D-02 Max= 3.02D-03 Root I= 5 Norm= 4.31D-03 Max= 6.32D-04 Root I= 6 Norm= 4.24D-03 Max= 6.25D-04 Root I= 7 Norm= 1.14D-03 Max= 2.44D-04 Root I= 8 Norm= 1.14D-03 Max= 3.10D-04 Root I= 9 Norm= 2.58D-03 Max= 5.98D-04 Root I= 10 Norm= 6.47D-03 Max= 1.42D-03 New vectors created: 10 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 68, NOld= 58, NNew= 10 Right eigenvalues (eV) at iteration 6 Root 1 = 7.984630887586 Root 2 = 8.295765662752 Root 3 = 12.917901083198 Root 4 = 13.154306605919 Root 5 = 16.325800596186 Root 6 = 16.325800596186 Root 7 = 16.382608633723 Root 8 = 16.382608633723 Root 9 = 17.430191968169 Root 10 = 17.932920902436 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.64D-05 Max= 9.67D-06 Root I= 2 Norm= 3.30D-04 Max= 7.21D-05 Root I= 3 Norm= 3.20D-04 Max= 5.71D-05 Root I= 4 Norm= 1.42D-03 Max= 3.55D-04 Root I= 5 Norm= 7.02D-04 Max= 1.28D-04 Root I= 6 Norm= 6.45D-04 Max= 9.13D-05 Root I= 7 Norm= 1.43D-04 Max= 2.25D-05 Root I= 8 Norm= 1.43D-04 Max= 2.32D-05 Root I= 9 Norm= 4.61D-04 Max= 1.02D-04 Root I= 10 Norm= 1.13D-03 Max= 2.50D-04 Root I= 11 Norm= 6.25D-01 Max= 4.62D-01 Root I= 12 Norm= 6.25D-01 Max= 4.68D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 68, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 7.984630673656 Root 2 = 8.295769236043 Root 3 = 12.917860300214 Root 4 = 13.154030405976 Root 5 = 16.325663367380 Root 6 = 16.325663367380 Root 7 = 16.382622168128 Root 8 = 16.382622168128 Root 9 = 17.430129104012 Root 10 = 17.933000591959 Norms of the Right Residuals Root I= 1 Norm= 5.95D-06 Max= 7.09D-07 Root I= 2 Norm= 3.45D-05 Max= 7.67D-06 Root I= 3 Norm= 3.71D-05 Max= 6.22D-06 Root I= 4 Norm= 1.75D-04 Max= 4.49D-05 Root I= 5 Norm= 1.29D-04 Max= 1.79D-05 Root I= 6 Norm= 1.39D-04 Max= 1.88D-05 Root I= 7 Norm= 1.75D-05 Max= 2.93D-06 Root I= 8 Norm= 1.75D-05 Max= 2.71D-06 Root I= 9 Norm= 7.56D-05 Max= 1.27D-05 Root I= 10 Norm= 1.44D-04 Max= 2.51D-05 New vectors created: 9 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 89, NOld= 80, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 7.984630671745 Root 2 = 8.295774167084 Root 3 = 12.917857482625 Root 4 = 13.154000919731 Root 5 = 16.325656079781 Root 6 = 16.325656079937 Root 7 = 16.382623568151 Root 8 = 16.382623568151 Root 9 = 17.430133820734 Root 10 = 17.932986777744 Norms of the Right Residuals Root I= 1 Norm= 4.94D-06 Max= 6.48D-07 Root I= 2 Norm= 6.50D-06 Max= 1.50D-06 Root I= 3 Norm= 4.98D-06 Max= 1.13D-06 Root I= 4 Norm= 3.68D-05 Max= 6.31D-06 Root I= 5 Norm= 2.19D-05 Max= 2.98D-06 Root I= 6 Norm= 2.19D-05 Max= 3.87D-06 Root I= 7 Norm= 3.61D-06 Max= 6.80D-07 Root I= 8 Norm= 3.61D-06 Max= 7.13D-07 Root I= 9 Norm= 1.66D-05 Max= 3.12D-06 Root I= 10 Norm= 2.19D-05 Max= 3.82D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 98, NOld= 89, NNew= 9 Right eigenvalues (eV) at iteration 9 Root 1 = 7.984630724888 Root 2 = 8.295774627097 Root 3 = 12.917857568887 Root 4 = 13.153996150403 Root 5 = 16.325656856231 Root 6 = 16.325656856372 Root 7 = 16.382624343975 Root 8 = 16.382624344288 Root 9 = 17.430135751128 Root 10 = 17.932984666644 Norms of the Right Residuals Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 Root I= 2 Norm= 7.44D-07 Max= 1.30D-07 Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 Root I= 4 Norm= 5.11D-06 Max= 8.42D-07 Root I= 5 Norm= 4.82D-06 Max= 6.37D-07 Root I= 6 Norm= 4.82D-06 Max= 6.23D-07 Root I= 7 Norm= 6.99D-07 Max= 1.23D-07 Root I= 8 Norm= 6.97D-07 Max= 1.21D-07 Root I= 9 Norm= 3.50D-06 Max= 5.08D-07 Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 New vectors created: 5 Right Eigenvector. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 103, NOld= 98, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 7.984630724888 Root 2 = 8.295774627559 Root 3 = 12.917857568887 Root 4 = 13.153995998807 Root 5 = 16.325657396017 Root 6 = 16.325657396097 Root 7 = 16.382624342485 Root 8 = 16.382624342485 Root 9 = 17.430135605704 Root 10 = 17.932984666644 Norms of the Right Residuals Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 Root I= 5 Norm= 8.40D-07 Max= 1.80D-07 Root I= 6 Norm= 8.40D-07 Max= 1.43D-07 Root I= 7 Norm= 1.89D-07 Max= 2.59D-08 Root I= 8 Norm= 1.87D-07 Max= 2.55D-08 Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 107, NOld= 103, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 7.984630724888 Root 2 = 8.295774627559 Root 3 = 12.917857568887 Root 4 = 13.153995998807 Root 5 = 16.325657533449 Root 6 = 16.325657533449 Root 7 = 16.382624341092 Root 8 = 16.382624341092 Root 9 = 17.430135605704 Root 10 = 17.932984666644 Norms of the Right Residuals Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 Root I= 5 Norm= 2.22D-07 Max= 2.61D-08 Root I= 6 Norm= 1.85D-07 Max= 2.10D-08 Root I= 7 Norm= 1.58D-07 Max= 2.39D-08 Root I= 8 Norm= 1.58D-07 Max= 2.43D-08 Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 107, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 7.984630724888 Root 2 = 8.295774627559 Root 3 = 12.917857568887 Root 4 = 13.153995998807 Root 5 = 16.325657553976 Root 6 = 16.325657557216 Root 7 = 16.382624340524 Root 8 = 16.382624340524 Root 9 = 17.430135605704 Root 10 = 17.932984666644 Norms of the Right Residuals Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 Root I= 5 Norm= 1.69D-07 Max= 2.80D-08 Root I= 6 Norm= 1.71D-07 Max= 2.67D-08 Root I= 7 Norm= 1.61D-07 Max= 2.69D-08 Root I= 8 Norm= 1.52D-07 Max= 2.34D-08 Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 111, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 7.984630724888 Root 2 = 8.295774627559 Root 3 = 12.917857568887 Root 4 = 13.153995998807 Root 5 = 16.325657555545 Root 6 = 16.325657556832 Root 7 = 16.382624340526 Root 8 = 16.382624340526 Root 9 = 17.430135605705 Root 10 = 17.932984666644 Norms of the Right Residuals Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 Root I= 5 Norm= 1.78D-07 Max= 2.90D-08 Root I= 6 Norm= 1.82D-07 Max= 3.15D-08 Root I= 7 Norm= 1.84D-07 Max= 3.08D-08 Root I= 8 Norm= 1.78D-07 Max= 2.83D-08 Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 114, NNew= 4 Right eigenvalues (eV) at iteration 14 Root 1 = 7.984630724888 Root 2 = 8.295774627559 Root 3 = 12.917857568887 Root 4 = 13.153995998807 Root 5 = 16.325657556987 Root 6 = 16.325657556987 Root 7 = 16.382624340514 Root 8 = 16.382624340514 Root 9 = 17.430135605704 Root 10 = 17.932984666644 Norms of the Right Residuals Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 Root I= 5 Norm= 1.30D-07 Max= 2.09D-08 Root I= 6 Norm= 1.32D-07 Max= 2.39D-08 Root I= 7 Norm= 1.47D-07 Max= 2.56D-08 Root I= 8 Norm= 1.37D-07 Max= 2.64D-08 Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 118, NNew= 1 Right eigenvalues (eV) at iteration 15 Root 1 = 7.984630724888 Root 2 = 8.295774627559 Root 3 = 12.917857568887 Root 4 = 13.153995998807 Root 5 = 16.325657556987 Root 6 = 16.325657556987 Root 7 = 16.382624340425 Root 8 = 16.382624340425 Root 9 = 17.430135605704 Root 10 = 17.932984666644 Norms of the Right Residuals Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 Root I= 5 Norm= 1.38D-07 Max= 2.43D-08 Root I= 6 Norm= 1.39D-07 Max= 2.27D-08 Root I= 7 Norm= 1.33D-07 Max= 2.42D-08 Root I= 8 Norm= 1.19D-07 Max= 2.07D-08 Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 119, NNew= 1 Right eigenvalues (eV) at iteration 16 Root 1 = 7.984630724888 Root 2 = 8.295774627559 Root 3 = 12.917857568887 Root 4 = 13.153995998807 Root 5 = 16.325657557241 Root 6 = 16.325657557241 Root 7 = 16.382624340425 Root 8 = 16.382624340425 Root 9 = 17.430135605705 Root 10 = 17.932984666644 Norms of the Right Residuals Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 Root I= 5 Norm= 1.39D-07 Max= 2.44D-08 Root I= 6 Norm= 1.52D-07 Max= 2.60D-08 Root I= 7 Norm= 1.23D-07 Max= 2.31D-08 Root I= 8 Norm= 1.30D-07 Max= 2.29D-08 Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 120, NNew= 1 Right eigenvalues (eV) at iteration 17 Root 1 = 7.984630724888 Root 2 = 8.295774627559 Root 3 = 12.917857568887 Root 4 = 13.153995998807 Root 5 = 16.325657557246 Root 6 = 16.325657557246 Root 7 = 16.382624340425 Root 8 = 16.382624340425 Root 9 = 17.430135605704 Root 10 = 17.932984666644 Norms of the Right Residuals Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 Root I= 5 Norm= 1.67D-07 Max= 2.95D-08 Root I= 6 Norm= 1.65D-07 Max= 2.71D-08 Root I= 7 Norm= 1.22D-07 Max= 2.30D-08 Root I= 8 Norm= 1.28D-07 Max= 2.26D-08 Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 Right eigenvalues (eV) at iteration 18 Root 1 = 7.984630724888 Root 2 = 8.295774627559 Root 3 = 12.917857568887 Root 4 = 13.153995998807 Root 5 = 16.325657557421 Root 6 = 16.325657557878 Root 7 = 16.382624340425 Root 8 = 16.382624340425 Root 9 = 17.430135605705 Root 10 = 17.932984666644 Norms of the Right Residuals Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 Root I= 5 Norm= 1.81D-07 Max= 3.45D-08 Root I= 6 Norm= 1.70D-07 Max= 2.96D-08 Root I= 7 Norm= 1.54D-07 Max= 2.75D-08 Root I= 8 Norm= 1.46D-07 Max= 2.66D-08 Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 126, NOld= 123, NNew= 3 Right eigenvalues (eV) at iteration 19 Root 1 = 7.984630724888 Root 2 = 8.295774627559 Root 3 = 12.917857568887 Root 4 = 13.153995998807 Root 5 = 16.325657557886 Root 6 = 16.325657558857 Root 7 = 16.382624340267 Root 8 = 16.382624340267 Root 9 = 17.430135605704 Root 10 = 17.932984666644 Norms of the Right Residuals Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 Root I= 5 Norm= 1.21D-07 Max= 1.73D-08 Root I= 6 Norm= 1.04D-07 Max= 1.60D-08 Root I= 7 Norm= 1.23D-07 Max= 2.31D-08 Root I= 8 Norm= 1.37D-07 Max= 2.26D-08 Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.293429792686 7.984630724888 155.278549270342 2 0.304864121211 8.295774627559 149.454623719068 3 0.474722551235 12.917857568887 95.978908948974 4 0.483400479235 13.153995998807 94.255910943900 5 0.599956901920 16.325657557886 75.944375963042 6 0.599956901955 16.325657558857 75.944375958525 7 0.602050392742 16.382624340267 75.680296982249 8 0.602050392742 16.382624340267 75.680296982249 9 0.640545725093 17.430135605704 71.132084308870 10 0.659025088859 17.932984666644 69.137508254617 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 7.9846 eV 155.28 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.662873 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.662873 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.138692 1 1 1 1 2 1 5 1 -0.169690 1 1 1 1 3 1 2 1 -0.138692 1 1 1 1 5 1 2 1 -0.169690 ---------------------------------------------- Excited State 2: Singlet-A 8.2958 eV 149.45 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.179183 1 1 5 1 0.134157 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.179183 1 1 5 1 0.134157 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.929408 1 1 1 1 2 1 4 1 -0.105218 1 1 1 1 4 1 2 1 -0.105218 ---------------------------------------------- Excited State 3: Singlet-A 12.9179 eV 95.98 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.533628 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.533628 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.442650 1 1 1 1 3 1 2 1 0.442650 ---------------------------------------------- Excited State 4: Singlet-A 13.1540 eV 94.26 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.539597 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.539597 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.263054 1 1 1 1 2 1 4 1 -0.381586 1 1 1 1 4 1 2 1 -0.381586 1 1 1 1 4 1 4 1 -0.184562 ---------------------------------------------- Excited State 5: Singlet-A 16.3257 eV 75.94 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.184224 1 1 9 1 0.429574 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.184224 1 1 9 1 0.429574 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.417500 1 1 1 1 2 1 7 1 -0.308292 1 1 1 1 6 1 2 1 -0.417500 1 1 1 1 7 1 2 1 -0.308292 ---------------------------------------------- Excited State 6: Singlet-A 16.3257 eV 75.94 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.455263 1 1 9 1 -0.105866 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.455263 1 1 9 1 -0.105866 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 0.518988 1 1 1 1 7 1 2 1 0.518988 ---------------------------------------------- Excited State 7: Singlet-A 16.3826 eV 75.68 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.580605 1 1 7 1 0.150842 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.580605 1 1 7 1 0.150842 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 -0.362678 1 1 1 1 9 1 2 1 -0.362678 ---------------------------------------------- Excited State 8: Singlet-A 16.3826 eV 75.68 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.599848 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.599848 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.353977 1 1 1 1 8 1 2 1 -0.353977 ---------------------------------------------- Excited State 9: Singlet-A 17.4301 eV 71.13 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.646258 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.646258 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.218248 1 1 1 1 2 1 10 1 0.217811 1 1 1 1 10 1 2 1 0.217811 ---------------------------------------------- Excited State 10: Singlet-A 17.9330 eV 69.14 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.190554 1 1 10 1 0.270945 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.190554 1 1 10 1 0.270945 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.124294 1 1 1 1 2 1 5 1 -0.583582 1 1 1 1 3 1 2 1 0.124294 1 1 1 1 4 1 5 1 -0.134983 1 1 1 1 5 1 2 1 -0.583582 1 1 1 1 5 1 4 1 -0.134983 Total Energy, E(EOM-CCSD) = -0.347113051363 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:56:55 2020, MaxMem= 33554432 cpu: 8.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 40 4.724315 Leave Link 108 at Fri Dec 4 12:56:55 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.500000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.500000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 160.4656321 160.4656321 Leave Link 202 at Fri Dec 4 12:56:55 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2116708834 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:56:55 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:56:55 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:56:55 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:56:56 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.973622058826461 Leave Link 401 at Fri Dec 4 12:56:56 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071737. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.870965423201245 DIIS: error= 7.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.870965423201245 IErMin= 1 ErrMin= 7.78D-04 ErrMax= 7.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-06 BMatP= 3.85D-06 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.464 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=1.32D-03 OVMax= 2.16D-03 Cycle 2 Pass 1 IDiag 1: E=-0.870974034192695 Delta-E= -0.000008610991 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.870974034192695 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 3.85D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.167D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.167D+00 0.117D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=4.13D-04 DE=-8.61D-06 OVMax= 5.77D-04 Cycle 3 Pass 1 IDiag 1: E=-0.870974456033175 Delta-E= -0.000000421840 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.870974456033175 IErMin= 3 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-01-0.247D+00 0.122D+01 Coeff: 0.279D-01-0.247D+00 0.122D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=7.20D-05 DE=-4.22D-07 OVMax= 7.80D-05 Cycle 4 Pass 1 IDiag 1: E=-0.870974462500949 Delta-E= -0.000000006468 Rises=F Damp=F DIIS: error= 7.54D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.870974462500949 IErMin= 4 ErrMin= 7.54D-07 ErrMax= 7.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-12 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-02 0.278D-01-0.178D+00 0.115D+01 Coeff: -0.280D-02 0.278D-01-0.178D+00 0.115D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=5.35D-06 DE=-6.47D-09 OVMax= 4.02D-06 Cycle 5 Pass 1 IDiag 1: E=-0.870974462521355 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.870974462521355 IErMin= 5 ErrMin= 3.17D-08 ErrMax= 3.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-14 BMatP= 7.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03-0.256D-02 0.171D-01-0.133D+00 0.112D+01 Coeff: 0.247D-03-0.256D-02 0.171D-01-0.133D+00 0.112D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=7.97D-09 MaxDP=1.52D-07 DE=-2.04D-11 OVMax= 1.46D-07 SCF Done: E(RHF) = -0.870974462521 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.3344 KE= 6.527315698239D-01 PE=-2.108981058051D+00 EE= 3.736041422701D-01 Leave Link 502 at Fri Dec 4 12:56:57 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12416881D+02 Leave Link 801 at Fri Dec 4 12:56:57 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.737286994353059 Root 2 : 11.894444981605650 Root 3 : 12.565268246752260 Root 4 : 14.889639659159980 Root 5 : 15.645395172615690 Root 6 : 15.645395172615730 Root 7 : 17.612345128507650 Root 8 : 17.612345128507660 Root 9 : 22.520949680962770 Root 10 : 32.457219074051460 Root 11 : 34.889515431091620 Root 12 : 50.157174017356940 Root 13 : 50.157174017357930 Root 14 : 51.354252714150040 Root 15 : 51.836104466252090 Root 16 : 51.836104466252190 Root 17 : 52.799347595640260 Root 18 : 55.657513051111390 Root 19 : 56.226137735327310 Root 20 : 56.226137735327470 Root 21 : 56.763598856456870 Root 22 : 56.763598856456950 Root 23 : 56.927328617570770 Root 24 : 56.927340835968840 Root 25 : 58.391375737973680 Root 26 : 58.391375737973750 Root 27 : 67.441526779004720 Root 28 : 84.102406844271940 Root 29 : 84.381378432341150 Root 30 : 119.783159504327900 Root 31 : 119.783159504328100 Root 32 : 120.915085196850900 Root 33 : 120.915085196852000 Root 34 : 122.774105531182200 Root 35 : 123.143856555488900 Root 36 : 162.971665635110400 Root 37 : 162.971665635110600 Root 38 : 162.974660395418800 Root 39 : 162.974660395419100 Root 40 : 162.977855799545100 Iteration 2 Dimension 64 NMult 40 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 24 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 has converged. New state 6 was old state 5 Root 6 has converged. Root 7 not converged, maximum delta is 0.253854362103695 Root 8 not converged, maximum delta is 0.253854362103695 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.737247873994496 Change is -0.000039120358563 Root 2 : 11.894399468511620 Change is -0.000045513094023 Root 3 : 12.565212695333900 Change is -0.000055551418353 Root 4 : 14.889609043077500 Change is -0.000030616082482 Root 5 : 15.645385369817700 Change is -0.000009802798037 Root 6 : 15.645385369817830 Change is -0.000009802797862 Root 7 : 17.612335733670510 Change is -0.000009394837140 Root 8 : 17.612335733670690 Change is -0.000009394836968 Root 9 : 22.520937066180260 Change is -0.000012614782509 Root 10 : 32.457104710606810 Change is -0.000114363444654 Root 11 : 34.889390994286570 Change is -0.000124436805045 Root 12 : 50.157114243228890 Change is -0.000059774128046 Root 13 : 50.157114243229870 Change is -0.000059774128064 Root 14 : 51.354146873570850 Change is -0.000105840579195 Root 15 : 51.836022241236810 Change is -0.000082225015272 Root 16 : 51.836022241237020 Change is -0.000082225015175 Root 17 : 52.799277450565080 Change is -0.000070145075179 Root 18 : 55.657350886660710 Change is -0.000162164450686 Root 19 : 56.226026536611860 Change is -0.000111198715610 Root 20 : 56.226026536611900 Change is -0.000111198715405 Root 21 : 56.763473220775550 Change is -0.000125635681395 Root 22 : 56.763473220775980 Change is -0.000125635680899 Root 23 : 56.927195005048420 Change is -0.000133612522344 Root 24 : 56.927195014511040 Change is -0.000145821457803 Root 25 : 58.391233293584310 Change is -0.000142444389442 Root 26 : 58.391233293584470 Change is -0.000142444389213 Root 27 : 67.441370712132130 Change is -0.000156066872581 Root 28 : 84.101771127367940 Change is -0.000635716903997 Root 29 : 84.380754305140030 Change is -0.000624127201126 Root 30 : 119.782728266942500 Change is -0.000431237385621 Root 31 : 119.782728266942500 Change is -0.000431237385403 Root 32 : 120.914647553957900 Change is -0.000437642892910 Root 33 : 120.914647553958500 Change is -0.000437642893466 Root 34 : 122.773684337702500 Change is -0.000421193479664 Root 35 : 123.143426564263900 Change is -0.000429991224980 Root 36 : 162.971664297553600 Change is -0.000001337556869 Root 37 : 162.971664297553900 Change is -0.000001337556700 Root 38 : 162.974659113974900 Change is -0.000001281443941 Root 39 : 162.974659113975500 Change is -0.000001281443603 Root 40 : 162.977853914623300 Change is -0.000001884921864 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.3780 11.4112 1.6040 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1458 0.0213 0.0065 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.1378 1.5066 0.0000 2.2889 0.8774 6 -1.5066 0.1378 0.0000 2.2889 0.8774 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.5604 0.3140 0.1733 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.2210 0.0488 0.1544 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1405 0.0197 0.0285 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.0535 -0.5847 0.0000 0.3448 0.3998 6 0.5847 -0.0535 0.0000 0.3448 0.3998 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4033 0.1626 0.1310 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.3812 -0.1263 0.0000 6 0.1263 1.3812 0.0000 7 0.5254 1.0644 0.0000 8 -1.0644 0.5254 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.0441 0.0000 0.0000 0.0000 2 -0.8839 -0.8839 -0.5567 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.6637 0.0000 0.0000 0.0000 4 0.0127 0.0127 2.5355 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -0.1263 -1.3812 6 0.0000 0.0000 0.0000 0.0000 1.3812 -0.1263 7 0.0000 0.0000 0.0000 0.0000 1.4082 -0.6952 8 0.0000 0.0000 0.0000 0.0000 0.6952 1.4082 9 0.0000 0.0000 -1.9051 0.0000 0.0000 0.0000 10 0.0067 0.0067 0.6647 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -134.5759 134.5755 0.0000 -0.0002 6 134.5755 -134.5759 0.0000 -0.0002 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.7466 0.7466 0.4977 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0205 -0.0205 -0.0137 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.0074 -0.8810 0.0000 0.8883 0.5922 6 -0.8810 -0.0074 0.0000 0.8883 0.5922 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2260 0.2260 0.1507 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.7372 eV 216.10 nm f=1.6040 =0.000 1 -> 2 0.69902 1 -> 4 -0.10373 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.8944 eV 104.24 nm f=0.0000 =0.000 1 -> 3 0.70574 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.5652 eV 98.67 nm f=0.0065 =0.000 1 -> 2 0.10358 1 -> 4 0.69903 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.8896 eV 83.27 nm f=0.0000 =0.000 1 -> 5 0.70553 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.6454 eV 79.25 nm f=0.8774 =0.000 1 -> 6 0.66019 1 -> 7 0.25317 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.6454 eV 79.25 nm f=0.8774 =0.000 1 -> 6 0.25317 1 -> 7 -0.66019 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 17.6123 eV 70.40 nm f=0.0000 =0.000 1 -> 8 0.70151 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 17.6123 eV 70.40 nm f=0.0000 =0.000 1 -> 9 0.70151 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 22.5209 eV 55.05 nm f=0.1733 =0.000 1 -> 10 0.70577 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.4571 eV 38.20 nm f=0.0000 =0.000 1 -> 11 0.70663 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.321802239943 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:57:00 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12416881D+02 Leave Link 801 at Fri Dec 4 12:57:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276005 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1056363639D+00 E2= -0.7146627976D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1051492446D+01 E2 = -0.7146627976D-01 EUMP2 = -0.94244074227886D+00 Leave Link 804 at Fri Dec 4 12:57:01 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.75494379D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.8147093D-01 conv= 1.00D-06. RLE energy= -0.1074829236 E3= -0.31679144D-01 EUMP3= -0.97411988664D+00 E4(DQ)= -0.18217268D-01 UMP4(DQ)= -0.99233715507D+00 E4(SDQ)= -0.22986421D-01 UMP4(SDQ)= -0.99710630764D+00 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.95414739E-01 E(Corr)= -0.96638920159 NORM(A)= 0.11559679D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.0613508D-02 conv= 1.00D-06. RLE energy= -0.1440674428 DE(Corr)= -0.12295870 E(CORR)= -0.99393316554 Delta=-2.75D-02 NORM(A)= 0.12868871D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.0574566D-02 conv= 1.00D-06. RLE energy= -0.1296546451 DE(Corr)= -0.13672759 E(CORR)= -1.0077020529 Delta=-1.38D-02 NORM(A)= 0.12331670D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6817115D-02 conv= 1.00D-06. RLE energy= -0.1357526976 DE(Corr)= -0.13247085 E(CORR)= -1.0034453081 Delta= 4.26D-03 NORM(A)= 0.12568518D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.5630233D-03 conv= 1.00D-06. RLE energy= -0.1342908504 DE(Corr)= -0.13490372 E(CORR)= -1.0058781814 Delta=-2.43D-03 NORM(A)= 0.12508753D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4027514D-04 conv= 1.00D-06. RLE energy= -0.1343130943 DE(Corr)= -0.13429841 E(CORR)= -1.0052728708 Delta= 6.05D-04 NORM(A)= 0.12509746D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.0683044D-05 conv= 1.00D-06. RLE energy= -0.1343176918 DE(Corr)= -0.13431764 E(CORR)= -1.0052921027 Delta=-1.92D-05 NORM(A)= 0.12509883D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0207607D-05 conv= 1.00D-06. RLE energy= -0.1343206059 DE(Corr)= -0.13431922 E(CORR)= -1.0052936840 Delta=-1.58D-06 NORM(A)= 0.12509990D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9080433D-06 conv= 1.00D-06. RLE energy= -0.1343200648 DE(Corr)= -0.13432034 E(CORR)= -1.0052948049 Delta=-1.12D-06 NORM(A)= 0.12509969D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.3814686D-07 conv= 1.00D-06. RLE energy= -0.1343202945 DE(Corr)= -0.13432017 E(CORR)= -1.0052946321 Delta= 1.73D-07 NORM(A)= 0.12509978D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4297189D-07 conv= 1.00D-06. RLE energy= -0.1343202316 DE(Corr)= -0.13432026 E(CORR)= -1.0052947180 Delta=-8.60D-08 NORM(A)= 0.12509975D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.9265666D-09 conv= 1.00D-06. RLE energy= -0.1343202317 DE(Corr)= -0.13432023 E(CORR)= -1.0052946939 Delta= 2.42D-08 NORM(A)= 0.12509975D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.0624053D-09 conv= 1.00D-06. RLE energy= -0.1343202335 DE(Corr)= -0.13432023 E(CORR)= -1.0052946945 Delta=-6.34D-10 NORM(A)= 0.12509976D+01 CI/CC converged in 13 iterations to DelEn=-6.34D-10 Conv= 1.00D-08 ErrA1= 3.06D-09 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.105306D+00 ABAB 1 1 2 2 -0.695272D+00 ABAB 1 1 2 4 -0.145987D+00 ABAB 1 1 4 2 -0.145987D+00 Largest amplitude= 6.95D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.590240229874 Root 2 = 15.299582452038 Root 3 = 16.344028473895 Root 4 = 18.372224758158 Root 5 = 19.121728119837 Root 6 = 19.121728119837 Root 7 = 21.156970683270 Root 8 = 21.156970683270 Root 9 = 26.114556877958 Root 10 = 36.158576715810 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.45D-01 Max= 1.06D-01 Root I= 2 Norm= 4.03D-01 Max= 1.34D-01 Root I= 3 Norm= 4.68D-01 Max= 1.30D-01 Root I= 4 Norm= 3.68D-01 Max= 1.34D-01 Root I= 5 Norm= 3.68D-01 Max= 1.63D-01 Root I= 6 Norm= 3.68D-01 Max= 1.49D-01 Root I= 7 Norm= 3.62D-01 Max= 1.56D-01 Root I= 8 Norm= 3.62D-01 Max= 1.55D-01 Root I= 9 Norm= 3.87D-01 Max= 1.47D-01 Root I= 10 Norm= 5.54D-01 Max= 1.71D-01 Root I= 11 Norm= 8.66D-01 Max= 7.12D-01 Root I= 12 Norm= 8.66D-01 Max= 6.85D-01 Root I= 13 Norm= 8.58D-01 Max= 5.83D-01 Root I= 14 Norm= 8.58D-01 Max= 5.58D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 8.117788054733 Root 2 = 9.178048425253 Root 3 = 13.423810951907 Root 4 = 15.475091228642 Root 5 = 16.592442031462 Root 6 = 16.592442031462 Root 7 = 16.622351057951 Root 8 = 16.622351057951 Root 9 = 17.524408149394 Root 10 = 18.452149002403 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.61D-01 Max= 3.31D-02 Root I= 2 Norm= 1.49D-01 Max= 6.02D-02 Root I= 3 Norm= 2.39D-01 Max= 6.21D-02 Root I= 4 Norm= 3.79D-01 Max= 1.12D-01 Root I= 5 Norm= 1.09D-01 Max= 4.82D-02 Root I= 6 Norm= 1.09D-01 Max= 5.00D-02 Root I= 7 Norm= 1.04D-01 Max= 5.55D-02 Root I= 8 Norm= 1.04D-01 Max= 5.36D-02 Root I= 9 Norm= 1.99D-01 Max= 4.07D-02 Root I= 10 Norm= 2.12D-01 Max= 4.63D-02 Root I= 11 Norm= 6.40D-01 Max= 3.63D-01 Root I= 12 Norm= 6.40D-01 Max= 3.58D-01 Root I= 13 Norm= 6.45D-01 Max= 4.43D-01 Root I= 14 Norm= 6.45D-01 Max= 4.79D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 8.024655103457 Root 2 = 8.358420446926 Root 3 = 12.935484046673 Root 4 = 13.409486118056 Root 5 = 16.324185327065 Root 6 = 16.324185327065 Root 7 = 16.408501638121 Root 8 = 16.408501638121 Root 9 = 17.318067823521 Root 10 = 17.837814142606 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.10D-02 Max= 5.46D-03 Root I= 2 Norm= 6.25D-02 Max= 1.16D-02 Root I= 3 Norm= 6.63D-02 Max= 1.25D-02 Root I= 4 Norm= 1.92D-01 Max= 3.12D-02 Root I= 5 Norm= 2.97D-02 Max= 9.20D-03 Root I= 6 Norm= 2.97D-02 Max= 8.26D-03 Root I= 7 Norm= 2.87D-02 Max= 9.01D-03 Root I= 8 Norm= 2.87D-02 Max= 8.73D-03 Root I= 9 Norm= 4.98D-02 Max= 8.27D-03 Root I= 10 Norm= 7.12D-02 Max= 1.51D-02 Root I= 11 Norm= 6.36D-01 Max= 3.16D-01 Root I= 12 Norm= 6.36D-01 Max= 3.62D-01 Root I= 13 Norm= 6.24D-01 Max= 3.98D-01 Root I= 14 Norm= 6.24D-01 Max= 3.51D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 8.023748574795 Root 2 = 8.305032089200 Root 3 = 12.914440945087 Root 4 = 13.184463650906 Root 5 = 16.303915843023 Root 6 = 16.303915843023 Root 7 = 16.392567294403 Root 8 = 16.392567294403 Root 9 = 17.311557734556 Root 10 = 17.771624913898 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.27D-03 Max= 7.86D-04 Root I= 2 Norm= 1.43D-02 Max= 2.90D-03 Root I= 3 Norm= 1.48D-02 Max= 3.03D-03 Root I= 4 Norm= 4.34D-02 Max= 9.28D-03 Root I= 5 Norm= 6.40D-03 Max= 1.86D-03 Root I= 6 Norm= 6.40D-03 Max= 1.48D-03 Root I= 7 Norm= 7.20D-03 Max= 1.72D-03 Root I= 8 Norm= 7.20D-03 Max= 1.70D-03 Root I= 9 Norm= 1.00D-02 Max= 2.50D-03 Root I= 10 Norm= 3.02D-02 Max= 4.54D-03 Root I= 11 Norm= 6.37D-01 Max= 3.38D-01 Root I= 12 Norm= 6.37D-01 Max= 3.16D-01 Root I= 13 Norm= 6.93D-01 Max= 4.00D-01 Root I= 14 Norm= 6.93D-01 Max= 4.95D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 8.023923369413 Root 2 = 8.297114068770 Root 3 = 12.909794661132 Root 4 = 13.152051654788 Root 5 = 16.300491083437 Root 6 = 16.300491083437 Root 7 = 16.388373812088 Root 8 = 16.388373812088 Root 9 = 17.308887244880 Root 10 = 17.763011428576 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.92D-04 Max= 8.00D-05 Root I= 2 Norm= 3.36D-03 Max= 8.86D-04 Root I= 3 Norm= 2.14D-03 Max= 4.70D-04 Root I= 4 Norm= 1.13D-02 Max= 3.07D-03 Root I= 5 Norm= 1.30D-03 Max= 2.69D-04 Root I= 6 Norm= 1.30D-03 Max= 2.73D-04 Root I= 7 Norm= 1.11D-03 Max= 2.87D-04 Root I= 8 Norm= 1.11D-03 Max= 3.16D-04 Root I= 9 Norm= 2.99D-03 Max= 8.91D-04 Root I= 10 Norm= 5.34D-03 Max= 1.11D-03 Root I= 11 Norm= 7.22D-01 Max= 4.00D-01 Root I= 12 Norm= 7.22D-01 Max= 3.81D-01 Root I= 13 Norm= 6.27D-01 Max= 3.55D-01 Root I= 14 Norm= 6.27D-01 Max= 3.73D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 8.023911928829 Root 2 = 8.295578630730 Root 3 = 12.909407666137 Root 4 = 13.145792327769 Root 5 = 16.300309808220 Root 6 = 16.300309808220 Root 7 = 16.388097822764 Root 8 = 16.388097822764 Root 9 = 17.307757679921 Root 10 = 17.763962840250 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 6.42D-05 Max= 9.78D-06 Root I= 2 Norm= 4.26D-04 Max= 9.98D-05 Root I= 3 Norm= 3.03D-04 Max= 5.26D-05 Root I= 4 Norm= 1.47D-03 Max= 3.83D-04 Root I= 5 Norm= 1.44D-04 Max= 2.85D-05 Root I= 6 Norm= 1.44D-04 Max= 2.62D-05 Root I= 7 Norm= 1.38D-04 Max= 2.14D-05 Root I= 8 Norm= 1.38D-04 Max= 2.16D-05 Root I= 9 Norm= 5.66D-04 Max= 1.54D-04 Root I= 10 Norm= 9.47D-04 Max= 1.98D-04 Root I= 11 Norm= 6.20D-01 Max= 3.59D-01 Root I= 12 Norm= 6.20D-01 Max= 3.63D-01 Root I= 13 Norm= 6.52D-01 Max= 3.68D-01 Root I= 14 Norm= 6.52D-01 Max= 4.40D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 8.023910758560 Root 2 = 8.295561916135 Root 3 = 12.909373027085 Root 4 = 13.145468668730 Root 5 = 16.300353845663 Root 6 = 16.300353845663 Root 7 = 16.388121095055 Root 8 = 16.388121095055 Root 9 = 17.307627772195 Root 10 = 17.764061966437 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.98D-06 Max= 8.17D-07 Root I= 2 Norm= 4.05D-05 Max= 8.22D-06 Root I= 3 Norm= 3.28D-05 Max= 5.68D-06 Root I= 4 Norm= 1.78D-04 Max= 3.92D-05 Root I= 5 Norm= 1.74D-05 Max= 4.66D-06 Root I= 6 Norm= 1.74D-05 Max= 4.25D-06 Root I= 7 Norm= 1.35D-05 Max= 2.93D-06 Root I= 8 Norm= 1.36D-05 Max= 2.73D-06 Root I= 9 Norm= 8.22D-05 Max= 1.77D-05 Root I= 10 Norm= 1.16D-04 Max= 2.07D-05 Root I= 11 Norm= 6.64D-01 Max= 3.88D-01 Root I= 12 Norm= 6.64D-01 Max= 3.53D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 105, NOld= 94, NNew= 11 Right eigenvalues (eV) at iteration 8 Root 1 = 8.023910666542 Root 2 = 8.295564921172 Root 3 = 12.909371405005 Root 4 = 13.145439526548 Root 5 = 16.300354139189 Root 6 = 16.300354139189 Root 7 = 16.388122562568 Root 8 = 16.388122562568 Root 9 = 17.307629501452 Root 10 = 17.764057518585 Norms of the Right Residuals Root I= 1 Norm= 5.01D-06 Max= 6.47D-07 Root I= 2 Norm= 7.03D-06 Max= 1.19D-06 Root I= 3 Norm= 3.73D-06 Max= 8.09D-07 Root I= 4 Norm= 3.66D-05 Max= 6.47D-06 Root I= 5 Norm= 2.73D-06 Max= 3.48D-07 Root I= 6 Norm= 2.72D-06 Max= 3.72D-07 Root I= 7 Norm= 1.90D-06 Max= 3.67D-07 Root I= 8 Norm= 1.65D-06 Max= 3.32D-07 Root I= 9 Norm= 1.56D-05 Max= 2.40D-06 Root I= 10 Norm= 1.58D-05 Max= 2.52D-06 New vectors created: 8 Right Eigenvector. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 113, NOld= 105, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 8.023910680832 Root 2 = 8.295564935189 Root 3 = 12.909371436209 Root 4 = 13.145434846749 Root 5 = 16.300353783656 Root 6 = 16.300353785649 Root 7 = 16.388122778848 Root 8 = 16.388122780089 Root 9 = 17.307630520832 Root 10 = 17.764057596536 Norms of the Right Residuals Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 Root I= 2 Norm= 7.85D-07 Max= 1.40D-07 Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 Root I= 4 Norm= 5.07D-06 Max= 1.10D-06 Root I= 5 Norm= 3.36D-07 Max= 5.09D-08 Root I= 6 Norm= 3.58D-07 Max= 5.20D-08 Root I= 7 Norm= 3.50D-07 Max= 4.45D-08 Root I= 8 Norm= 3.17D-07 Max= 4.81D-08 Root I= 9 Norm= 2.52D-06 Max= 3.87D-07 Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 New vectors created: 5 Right Eigenvector. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 113, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 8.023910680832 Root 2 = 8.295564825265 Root 3 = 12.909371436208 Root 4 = 13.145434600914 Root 5 = 16.300353791768 Root 6 = 16.300353792686 Root 7 = 16.388122777838 Root 8 = 16.388122777838 Root 9 = 17.307630250655 Root 10 = 17.764057596536 Norms of the Right Residuals Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 Root I= 5 Norm= 1.47D-07 Max= 2.85D-08 Root I= 6 Norm= 1.57D-07 Max= 2.94D-08 Root I= 7 Norm= 1.45D-07 Max= 2.42D-08 Root I= 8 Norm= 2.48D-07 Max= 3.67D-08 Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 118, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.023910680832 Root 2 = 8.295564825265 Root 3 = 12.909371436209 Root 4 = 13.145434600914 Root 5 = 16.300353784674 Root 6 = 16.300353785824 Root 7 = 16.388122775871 Root 8 = 16.388122775871 Root 9 = 17.307630250655 Root 10 = 17.764057596536 Norms of the Right Residuals Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 Root I= 5 Norm= 1.50D-07 Max= 1.88D-08 Root I= 6 Norm= 1.63D-07 Max= 3.24D-08 Root I= 7 Norm= 1.41D-07 Max= 2.73D-08 Root I= 8 Norm= 1.42D-07 Max= 2.26D-08 Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 125, NOld= 122, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 8.023910680832 Root 2 = 8.295564825265 Root 3 = 12.909371436208 Root 4 = 13.145434600914 Root 5 = 16.300353785232 Root 6 = 16.300353786055 Root 7 = 16.388122775673 Root 8 = 16.388122775673 Root 9 = 17.307630250655 Root 10 = 17.764057596536 Norms of the Right Residuals Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 Root I= 5 Norm= 1.56D-07 Max= 2.07D-08 Root I= 6 Norm= 1.61D-07 Max= 3.02D-08 Root I= 7 Norm= 1.43D-07 Max= 2.30D-08 Root I= 8 Norm= 1.30D-07 Max= 2.08D-08 Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 127, NOld= 125, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 8.023910680832 Root 2 = 8.295564825265 Root 3 = 12.909371436208 Root 4 = 13.145434600914 Root 5 = 16.300353785773 Root 6 = 16.300353785773 Root 7 = 16.388122775673 Root 8 = 16.388122775673 Root 9 = 17.307630250655 Root 10 = 17.764057596536 Norms of the Right Residuals Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 Root I= 5 Norm= 1.31D-07 Max= 1.93D-08 Root I= 6 Norm= 1.39D-07 Max= 2.16D-08 Root I= 7 Norm= 2.34D-07 Max= 3.25D-08 Root I= 8 Norm= 2.25D-07 Max= 3.65D-08 Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 129, NOld= 127, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 8.023910680832 Root 2 = 8.295564825265 Root 3 = 12.909371436208 Root 4 = 13.145434600914 Root 5 = 16.300353785773 Root 6 = 16.300353785773 Root 7 = 16.388122775476 Root 8 = 16.388122775788 Root 9 = 17.307630250655 Root 10 = 17.764057596536 Norms of the Right Residuals Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 Root I= 5 Norm= 1.26D-07 Max= 1.89D-08 Root I= 6 Norm= 1.72D-07 Max= 3.42D-08 Root I= 7 Norm= 1.67D-07 Max= 2.69D-08 Root I= 8 Norm= 1.87D-07 Max= 3.43D-08 Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 130 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 131 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 132 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 132, NOld= 129, NNew= 3 Right eigenvalues (eV) at iteration 15 Root 1 = 8.023910680832 Root 2 = 8.295564825265 Root 3 = 12.909371436208 Root 4 = 13.145434600914 Root 5 = 16.300353785586 Root 6 = 16.300353785949 Root 7 = 16.388122775509 Root 8 = 16.388122775509 Root 9 = 17.307630250655 Root 10 = 17.764057596536 Norms of the Right Residuals Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 Root I= 5 Norm= 1.94D-07 Max= 2.63D-08 Root I= 6 Norm= 1.90D-07 Max= 2.96D-08 Root I= 7 Norm= 1.55D-07 Max= 2.42D-08 Root I= 8 Norm= 1.78D-07 Max= 2.79D-08 Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 133 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 134 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 135 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 135, NOld= 132, NNew= 3 Right eigenvalues (eV) at iteration 16 Root 1 = 8.023910680832 Root 2 = 8.295564825265 Root 3 = 12.909371436209 Root 4 = 13.145434600914 Root 5 = 16.300353785605 Root 6 = 16.300353785867 Root 7 = 16.388122775491 Root 8 = 16.388122775491 Root 9 = 17.307630250655 Root 10 = 17.764057596536 Norms of the Right Residuals Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 Root I= 5 Norm= 1.84D-07 Max= 2.76D-08 Root I= 6 Norm= 1.84D-07 Max= 3.25D-08 Root I= 7 Norm= 9.52D-08 Max= 1.56D-08 Root I= 8 Norm= 1.02D-07 Max= 1.35D-08 Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 136 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 137 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 137, NOld= 135, NNew= 2 Right eigenvalues (eV) at iteration 17 Root 1 = 8.023910680832 Root 2 = 8.295564825265 Root 3 = 12.909371436208 Root 4 = 13.145434600914 Root 5 = 16.300353785457 Root 6 = 16.300353785457 Root 7 = 16.388122775491 Root 8 = 16.388122775491 Root 9 = 17.307630250655 Root 10 = 17.764057596536 Norms of the Right Residuals Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 Root I= 5 Norm= 8.92D-08 Max= 1.56D-08 Root I= 6 Norm= 1.13D-07 Max= 1.76D-08 Root I= 7 Norm= 1.08D-07 Max= 1.78D-08 Root I= 8 Norm= 1.03D-07 Max= 1.35D-08 Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.294873304569 8.023910680832 154.518404396224 2 0.304856411118 8.295564825265 149.458403560887 3 0.474410691584 12.909371436208 96.042001854751 4 0.483085853638 13.145434600914 94.317298214985 5 0.599027005353 16.300353785457 76.062267834099 6 0.599027005353 16.300353785457 76.062267834099 7 0.602252456528 16.388122775491 75.654905226498 8 0.602252456528 16.388122775491 75.654905226498 9 0.636043735938 17.307630250655 71.635565208189 10 0.652817132992 17.764057596536 69.794970472386 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.0239 eV 154.52 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.661046 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.661046 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.148439 1 1 1 1 2 1 5 1 0.168718 1 1 1 1 3 1 2 1 0.148439 1 1 1 1 5 1 2 1 0.168718 ---------------------------------------------- Excited State 2: Singlet-A 8.2956 eV 149.46 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.181625 1 1 5 1 -0.130913 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.181625 1 1 5 1 -0.130913 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.930328 1 1 1 1 2 1 4 1 0.101908 1 1 1 1 4 1 2 1 0.101908 ---------------------------------------------- Excited State 3: Singlet-A 12.9094 eV 96.04 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.532446 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.532446 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.443328 1 1 1 1 3 1 2 1 -0.443328 ---------------------------------------------- Excited State 4: Singlet-A 13.1454 eV 94.32 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.532943 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.532943 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.260292 1 1 1 1 2 1 4 1 0.391464 1 1 1 1 4 1 2 1 0.391464 1 1 1 1 4 1 4 1 0.184414 ---------------------------------------------- Excited State 5: Singlet-A 16.3004 eV 76.06 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.408028 1 1 9 1 0.232499 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.408028 1 1 9 1 0.232499 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.467174 1 1 1 1 2 1 7 1 0.222408 1 1 1 1 6 1 2 1 -0.467174 1 1 1 1 7 1 2 1 0.222408 ---------------------------------------------- Excited State 6: Singlet-A 16.3004 eV 76.06 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.161094 1 1 9 1 0.441125 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.161094 1 1 9 1 0.441125 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.297302 1 1 1 1 2 1 7 1 -0.423472 1 1 1 1 6 1 2 1 -0.297302 1 1 1 1 7 1 2 1 -0.423472 ---------------------------------------------- Excited State 7: Singlet-A 16.3881 eV 75.65 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.534968 1 1 7 1 0.257619 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.534968 1 1 7 1 0.257619 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 -0.367994 1 1 1 1 9 1 2 1 -0.367994 ---------------------------------------------- Excited State 8: Singlet-A 16.3881 eV 75.65 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.137889 1 1 7 1 0.577534 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.137889 1 1 7 1 0.577534 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.247980 1 1 1 1 2 1 9 1 -0.278283 1 1 1 1 8 1 2 1 -0.247980 1 1 1 1 9 1 2 1 -0.278283 ---------------------------------------------- Excited State 9: Singlet-A 17.3076 eV 71.64 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.645020 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.645020 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.219207 1 1 1 1 2 1 10 1 0.225666 1 1 1 1 10 1 2 1 0.225666 ---------------------------------------------- Excited State 10: Singlet-A 17.7641 eV 69.79 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.103727 1 1 4 1 -0.153147 1 1 10 1 -0.281631 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.103727 1 1 4 1 -0.153147 1 1 10 1 -0.281631 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.598456 1 1 1 1 4 1 5 1 0.127841 1 1 1 1 5 1 2 1 0.598456 1 1 1 1 5 1 4 1 0.127841 Total Energy, E(EOM-CCSD) = -0.352477561521 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:57:50 2020, MaxMem= 33554432 cpu: 8.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 41 4.818802 Leave Link 108 at Fri Dec 4 12:57:50 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.550000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.550000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 154.2345560 154.2345560 Leave Link 202 at Fri Dec 4 12:57:51 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2075204740 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:57:51 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:57:51 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:57:51 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:57:51 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.970786405053532 Leave Link 401 at Fri Dec 4 12:57:51 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071737. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.866536739930487 DIIS: error= 7.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.866536739930487 IErMin= 1 ErrMin= 7.22D-04 ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-06 BMatP= 3.44D-06 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.435 Goal= None Shift= 0.000 RMSDP=5.37D-05 MaxDP=1.29D-03 OVMax= 2.07D-03 Cycle 2 Pass 1 IDiag 1: E=-0.866544543726017 Delta-E= -0.000007803796 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.866544543726017 IErMin= 2 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 3.44D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.168D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.168D+00 0.117D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=4.03D-04 DE=-7.80D-06 OVMax= 5.52D-04 Cycle 3 Pass 1 IDiag 1: E=-0.866544926467091 Delta-E= -0.000000382741 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.866544926467091 IErMin= 3 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-01-0.246D+00 0.122D+01 Coeff: 0.279D-01-0.246D+00 0.122D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=6.81D-05 DE=-3.83D-07 OVMax= 7.36D-05 Cycle 4 Pass 1 IDiag 1: E=-0.866544932198441 Delta-E= -0.000000005731 Rises=F Damp=F DIIS: error= 6.94D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.866544932198441 IErMin= 4 ErrMin= 6.94D-07 ErrMax= 6.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-12 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-02 0.274D-01-0.175D+00 0.115D+01 Coeff: -0.278D-02 0.274D-01-0.175D+00 0.115D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=4.91D-06 DE=-5.73D-09 OVMax= 3.70D-06 Cycle 5 Pass 1 IDiag 1: E=-0.866544932215792 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 3.04D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.866544932215792 IErMin= 5 ErrMin= 3.04D-08 ErrMax= 3.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-14 BMatP= 6.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.261D-02 0.174D-01-0.135D+00 0.112D+01 Coeff: 0.254D-03-0.261D-02 0.174D-01-0.135D+00 0.112D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=7.44D-09 MaxDP=1.37D-07 DE=-1.74D-11 OVMax= 1.40D-07 SCF Done: E(RHF) = -0.866544932216 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.3272 KE= 6.529270082873D-01 PE=-2.097514654228D+00 EE= 3.705222397685D-01 Leave Link 502 at Fri Dec 4 12:57:52 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12421302D+02 Leave Link 801 at Fri Dec 4 12:57:52 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.683473527517319 Root 2 : 11.854598271245470 Root 3 : 12.508357051193260 Root 4 : 14.744184469195850 Root 5 : 15.662507383659700 Root 6 : 15.662507383659700 Root 7 : 17.492327426627310 Root 8 : 17.492327426627330 Root 9 : 22.238720733384890 Root 10 : 32.389300253570010 Root 11 : 34.844715188417550 Root 12 : 50.132192256422880 Root 13 : 50.132192256423320 Root 14 : 51.221891795942080 Root 15 : 51.835458274134300 Root 16 : 51.835458274134710 Root 17 : 52.314967811448530 Root 18 : 56.029309448406650 Root 19 : 56.309389519263020 Root 20 : 56.309389519263040 Root 21 : 56.744406731348760 Root 22 : 56.744406731348850 Root 23 : 56.869000293919030 Root 24 : 56.869011438812450 Root 25 : 58.071109930594690 Root 26 : 58.071109930595190 Root 27 : 66.518462245537260 Root 28 : 83.874861390497630 Root 29 : 84.375613644706310 Root 30 : 119.708360912661400 Root 31 : 119.708360912662100 Root 32 : 120.870606393038000 Root 33 : 120.870606393042700 Root 34 : 122.671554035267100 Root 35 : 123.042590534730600 Root 36 : 162.938691279180200 Root 37 : 162.938691279180500 Root 38 : 162.939111559365500 Root 39 : 162.939111559365900 Root 40 : 162.940310823915200 Iteration 2 Dimension 64 NMult 40 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 24 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.002366566824090 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.002366566824090 New state 7 was old state 8 Root 7 not converged, maximum delta is 0.127211028590650 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.127211028590650 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.683434715109355 Change is -0.000038812407964 Root 2 : 11.854553850724290 Change is -0.000044420521184 Root 3 : 12.508301781456670 Change is -0.000055269736591 Root 4 : 14.744155614758260 Change is -0.000028854437587 Root 5 : 15.662498016617580 Change is -0.000009367042119 Root 6 : 15.662498016617600 Change is -0.000009367042098 Root 7 : 17.492318125160410 Change is -0.000009301466920 Root 8 : 17.492318125160590 Change is -0.000009301466721 Root 9 : 22.238708133827510 Change is -0.000012599557381 Root 10 : 32.389186071900980 Change is -0.000114181669036 Root 11 : 34.844590613620550 Change is -0.000124574797001 Root 12 : 50.132132072529450 Change is -0.000060183893425 Root 13 : 50.132132072529690 Change is -0.000060183893631 Root 14 : 51.221787216203790 Change is -0.000104579738302 Root 15 : 51.835378510172300 Change is -0.000079763962009 Root 16 : 51.835378510172720 Change is -0.000079763961985 Root 17 : 52.314900893052440 Change is -0.000066918396082 Root 18 : 56.029149928000860 Change is -0.000159520405794 Root 19 : 56.309277931573010 Change is -0.000111587690012 Root 20 : 56.309277931573120 Change is -0.000111587689916 Root 21 : 56.744280813235370 Change is -0.000125918113384 Root 22 : 56.744280813235470 Change is -0.000125918113384 Root 23 : 56.868867218563030 Change is -0.000133075355999 Root 24 : 56.868867227182600 Change is -0.000144211629856 Root 25 : 58.070968728193390 Change is -0.000141202401310 Root 26 : 58.070968728193970 Change is -0.000141202401226 Root 27 : 66.518310261393960 Change is -0.000151984143312 Root 28 : 83.874225481906380 Change is -0.000635908591257 Root 29 : 84.374988811279140 Change is -0.000624833427168 Root 30 : 119.707931013877300 Change is -0.000429898784114 Root 31 : 119.707931013877800 Change is -0.000429898784307 Root 32 : 120.870170292314300 Change is -0.000436100723674 Root 33 : 120.870170292319100 Change is -0.000436100723625 Root 34 : 122.671126130788100 Change is -0.000427904479051 Root 35 : 123.042170171703500 Change is -0.000420363027192 Root 36 : 162.938689996227500 Change is -0.000001282952688 Root 37 : 162.938689996227800 Change is -0.000001282952663 Root 38 : 162.939110384268700 Change is -0.000001175096749 Root 39 : 162.939110384269300 Change is -0.000001175096604 Root 40 : 162.940309158202500 Change is -0.000001665712675 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.4400 11.8335 1.6477 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1446 0.0209 0.0064 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.3690 -0.6450 0.0000 2.2902 0.8788 6 0.6450 1.3690 0.0000 2.2902 0.8788 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.5841 0.3411 0.1859 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.2132 0.0455 0.1451 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1449 0.0210 0.0305 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5301 0.2497 0.0000 0.3434 0.3977 6 -0.2497 -0.5301 0.0000 0.3434 0.3977 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4101 0.1682 0.1372 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 -0.6017 -1.2772 0.0000 6 1.2772 -0.6017 0.0000 7 -1.1422 0.4262 0.0000 8 -0.4262 -1.1422 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.0274 0.0000 0.0000 0.0000 2 -0.8768 -0.8768 -0.5184 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.6982 0.0000 0.0000 0.0000 4 0.0363 0.0363 2.5798 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.2772 0.6017 6 0.0000 0.0000 0.0000 0.0000 -0.6017 -1.2772 7 0.0000 0.0000 0.0000 0.0000 0.5541 1.4851 8 0.0000 0.0000 0.0000 0.0000 -1.4851 0.5541 9 0.0000 0.0000 -1.9761 0.0000 0.0000 0.0000 10 0.0060 0.0060 0.6806 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 582.5379 -582.5370 0.0000 0.0003 6 -582.5370 582.5379 0.0000 0.0003 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.7335 0.7335 0.4890 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0210 -0.0210 -0.0140 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.7257 -0.1611 0.0000 0.8868 0.5912 6 -0.1611 -0.7257 0.0000 0.8868 0.5912 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2395 0.2395 0.1597 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.6834 eV 218.15 nm f=1.6477 =0.000 1 -> 2 0.69877 1 -> 4 -0.10529 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.8546 eV 104.59 nm f=0.0000 =0.000 1 -> 3 0.70544 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.5083 eV 99.12 nm f=0.0064 =0.000 1 -> 2 0.10509 1 -> 4 0.69880 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.7442 eV 84.09 nm f=0.0000 =0.000 1 -> 5 0.70527 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.6625 eV 79.16 nm f=0.8788 =0.000 1 -> 6 0.70541 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.6625 eV 79.16 nm f=0.8788 =0.000 1 -> 7 0.70541 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 17.4923 eV 70.88 nm f=0.0000 =0.000 1 -> 8 0.66498 1 -> 9 0.24019 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 17.4923 eV 70.88 nm f=0.0000 =0.000 1 -> 8 0.24019 1 -> 9 -0.66498 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 22.2387 eV 55.75 nm f=0.1859 =0.000 1 -> 10 0.70578 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.3892 eV 38.28 nm f=0.0000 =0.000 1 -> 11 0.70666 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.323735806094 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:57:53 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12421302D+02 Leave Link 801 at Fri Dec 4 12:57:54 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276005 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1123209367D+00 E2= -0.7363563443D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1054666268D+01 E2 = -0.7363563443D-01 EUMP2 = -0.94018056664466D+00 Leave Link 804 at Fri Dec 4 12:57:54 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.82708234D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.8770096D-01 conv= 1.00D-06. RLE energy= -0.1110534028 E3= -0.33279003D-01 EUMP3= -0.97345956978D+00 E4(DQ)= -0.19120094D-01 UMP4(DQ)= -0.99257966400D+00 E4(SDQ)= -0.24237068D-01 UMP4(SDQ)= -0.99769663824D+00 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.98446851E-01 E(Corr)= -0.96499178362 NORM(A)= 0.11661119D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.2615640D-02 conv= 1.00D-06. RLE energy= -0.1486054997 DE(Corr)= -0.12709119 E(CORR)= -0.99363612185 Delta=-2.86D-02 NORM(A)= 0.13022432D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.5019922D-02 conv= 1.00D-06. RLE energy= -0.1328590181 DE(Corr)= -0.14051722 E(CORR)= -1.0070621554 Delta=-1.34D-02 NORM(A)= 0.12425115D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8911633D-02 conv= 1.00D-06. RLE energy= -0.1396261046 DE(Corr)= -0.13604625 E(CORR)= -1.0025911773 Delta= 4.47D-03 NORM(A)= 0.12690205D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.3737950D-03 conv= 1.00D-06. RLE energy= -0.1379971008 DE(Corr)= -0.13864641 E(CORR)= -1.0051913439 Delta=-2.60D-03 NORM(A)= 0.12622926D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3660010D-04 conv= 1.00D-06. RLE energy= -0.1380100149 DE(Corr)= -0.13799720 E(CORR)= -1.0045421291 Delta= 6.49D-04 NORM(A)= 0.12623567D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8086432D-05 conv= 1.00D-06. RLE energy= -0.1380125572 DE(Corr)= -0.13801373 E(CORR)= -1.0045586664 Delta=-1.65D-05 NORM(A)= 0.12623627D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2901911D-05 conv= 1.00D-06. RLE energy= -0.1380163623 DE(Corr)= -0.13801459 E(CORR)= -1.0045595177 Delta=-8.51D-07 NORM(A)= 0.12623771D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.6058427D-06 conv= 1.00D-06. RLE energy= -0.1380155806 DE(Corr)= -0.13801597 E(CORR)= -1.0045608977 Delta=-1.38D-06 NORM(A)= 0.12623740D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.3072012D-07 conv= 1.00D-06. RLE energy= -0.1380158492 DE(Corr)= -0.13801572 E(CORR)= -1.0045606524 Delta= 2.45D-07 NORM(A)= 0.12623751D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1944249D-07 conv= 1.00D-06. RLE energy= -0.1380157958 DE(Corr)= -0.13801581 E(CORR)= -1.0045607467 Delta=-9.42D-08 NORM(A)= 0.12623749D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1980655D-08 conv= 1.00D-06. RLE energy= -0.1380157954 DE(Corr)= -0.13801579 E(CORR)= -1.0045607271 Delta= 1.96D-08 NORM(A)= 0.12623749D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.9168513D-09 conv= 1.00D-06. RLE energy= -0.1380157954 DE(Corr)= -0.13801580 E(CORR)= -1.0045607274 Delta=-2.94D-10 NORM(A)= 0.12623749D+01 CI/CC converged in 13 iterations to DelEn=-2.94D-10 Conv= 1.00D-08 ErrA1= 3.92D-09 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.109890D+00 ABAB 1 1 2 2 -0.714164D+00 ABAB 1 1 2 4 -0.146338D+00 ABAB 1 1 4 2 -0.146338D+00 Largest amplitude= 7.14D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.640362413389 Root 2 = 15.355279134480 Root 3 = 16.390129576080 Root 4 = 18.315018257899 Root 5 = 19.237698354008 Root 6 = 19.237698354008 Root 7 = 21.133566107786 Root 8 = 21.133566107786 Root 9 = 25.929856595892 Root 10 = 36.190505215937 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.44D-01 Max= 1.03D-01 Root I= 2 Norm= 4.11D-01 Max= 1.40D-01 Root I= 3 Norm= 4.70D-01 Max= 1.31D-01 Root I= 4 Norm= 3.63D-01 Max= 1.32D-01 Root I= 5 Norm= 3.44D-01 Max= 1.23D-01 Root I= 6 Norm= 3.44D-01 Max= 1.50D-01 Root I= 7 Norm= 3.74D-01 Max= 1.45D-01 Root I= 8 Norm= 3.74D-01 Max= 1.62D-01 Root I= 9 Norm= 3.89D-01 Max= 1.49D-01 Root I= 10 Norm= 5.54D-01 Max= 1.74D-01 Root I= 11 Norm= 8.10D-01 Max= 6.99D-01 Root I= 12 Norm= 8.10D-01 Max= 7.31D-01 Root I= 13 Norm= 8.83D-01 Max= 6.01D-01 Root I= 14 Norm= 8.83D-01 Max= 6.99D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 8.161017047456 Root 2 = 9.344819502497 Root 3 = 13.401257245139 Root 4 = 15.270574678924 Root 5 = 16.564649339455 Root 6 = 16.564649339455 Root 7 = 16.631833916118 Root 8 = 16.631833916118 Root 9 = 17.405984816564 Root 10 = 18.164395433154 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.61D-01 Max= 3.45D-02 Root I= 2 Norm= 1.94D-01 Max= 6.22D-02 Root I= 3 Norm= 2.37D-01 Max= 6.29D-02 Root I= 4 Norm= 3.89D-01 Max= 1.06D-01 Root I= 5 Norm= 1.10D-01 Max= 4.82D-02 Root I= 6 Norm= 1.10D-01 Max= 5.49D-02 Root I= 7 Norm= 1.03D-01 Max= 4.23D-02 Root I= 8 Norm= 1.03D-01 Max= 4.72D-02 Root I= 9 Norm= 1.85D-01 Max= 3.48D-02 Root I= 10 Norm= 1.97D-01 Max= 4.46D-02 Root I= 11 Norm= 6.54D-01 Max= 3.68D-01 Root I= 12 Norm= 6.54D-01 Max= 3.76D-01 Root I= 13 Norm= 6.40D-01 Max= 3.80D-01 Root I= 14 Norm= 6.40D-01 Max= 4.19D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 8.067369257663 Root 2 = 8.387710072108 Root 3 = 12.929046153908 Root 4 = 13.378680420022 Root 5 = 16.303788052017 Root 6 = 16.303788052017 Root 7 = 16.414654550467 Root 8 = 16.414654550467 Root 9 = 17.200323796316 Root 10 = 17.647109947519 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.10D-02 Max= 5.69D-03 Root I= 2 Norm= 8.51D-02 Max= 1.43D-02 Root I= 3 Norm= 6.38D-02 Max= 1.18D-02 Root I= 4 Norm= 1.95D-01 Max= 3.86D-02 Root I= 5 Norm= 2.84D-02 Max= 8.17D-03 Root I= 6 Norm= 2.84D-02 Max= 8.20D-03 Root I= 7 Norm= 2.84D-02 Max= 8.99D-03 Root I= 8 Norm= 2.84D-02 Max= 8.50D-03 Root I= 9 Norm= 5.59D-02 Max= 9.51D-03 Root I= 10 Norm= 6.08D-02 Max= 1.23D-02 Root I= 11 Norm= 6.19D-01 Max= 2.91D-01 Root I= 12 Norm= 6.19D-01 Max= 2.89D-01 Root I= 13 Norm= 6.26D-01 Max= 4.50D-01 Root I= 14 Norm= 6.26D-01 Max= 4.30D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 8.066431696806 Root 2 = 8.313381095382 Root 3 = 12.910603146566 Root 4 = 13.172554450249 Root 5 = 16.283392190211 Root 6 = 16.283392190211 Root 7 = 16.397853676640 Root 8 = 16.397853676640 Root 9 = 17.194125258604 Root 10 = 17.598978681121 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.27D-03 Max= 8.45D-04 Root I= 2 Norm= 1.60D-02 Max= 3.32D-03 Root I= 3 Norm= 1.37D-02 Max= 2.78D-03 Root I= 4 Norm= 4.06D-02 Max= 7.51D-03 Root I= 5 Norm= 6.41D-03 Max= 2.05D-03 Root I= 6 Norm= 6.41D-03 Max= 1.95D-03 Root I= 7 Norm= 7.30D-03 Max= 1.66D-03 Root I= 8 Norm= 7.30D-03 Max= 1.63D-03 Root I= 9 Norm= 1.09D-02 Max= 2.54D-03 Root I= 10 Norm= 2.42D-02 Max= 3.51D-03 Root I= 11 Norm= 6.45D-01 Max= 3.43D-01 Root I= 12 Norm= 6.45D-01 Max= 3.77D-01 Root I= 13 Norm= 7.02D-01 Max= 4.81D-01 Root I= 14 Norm= 7.02D-01 Max= 4.34D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 8.066586899135 Root 2 = 8.305245583642 Root 3 = 12.905839534644 Root 4 = 13.144421098612 Root 5 = 16.280082432793 Root 6 = 16.280082432793 Root 7 = 16.393681522067 Root 8 = 16.393681522067 Root 9 = 17.191636904131 Root 10 = 17.591462703481 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.78D-04 Max= 8.83D-05 Root I= 2 Norm= 3.43D-03 Max= 8.67D-04 Root I= 3 Norm= 2.03D-03 Max= 4.53D-04 Root I= 4 Norm= 9.79D-03 Max= 2.28D-03 Root I= 5 Norm= 1.16D-03 Max= 1.86D-04 Root I= 6 Norm= 1.16D-03 Max= 2.43D-04 Root I= 7 Norm= 1.13D-03 Max= 3.32D-04 Root I= 8 Norm= 1.13D-03 Max= 2.91D-04 Root I= 9 Norm= 3.11D-03 Max= 8.59D-04 Root I= 10 Norm= 4.50D-03 Max= 8.74D-04 Root I= 11 Norm= 6.56D-01 Max= 3.50D-01 Root I= 12 Norm= 6.56D-01 Max= 3.07D-01 Root I= 13 Norm= 6.42D-01 Max= 4.46D-01 Root I= 14 Norm= 6.42D-01 Max= 4.65D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 8.066574668789 Root 2 = 8.303699687053 Root 3 = 12.905407205569 Root 4 = 13.138786523239 Root 5 = 16.279922469167 Root 6 = 16.279922469167 Root 7 = 16.393422864923 Root 8 = 16.393422864923 Root 9 = 17.190017383059 Root 10 = 17.592329507197 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 6.54D-05 Max= 1.01D-05 Root I= 2 Norm= 4.80D-04 Max= 1.30D-04 Root I= 3 Norm= 2.97D-04 Max= 5.04D-05 Root I= 4 Norm= 1.58D-03 Max= 4.25D-04 Root I= 5 Norm= 1.50D-04 Max= 3.19D-05 Root I= 6 Norm= 1.50D-04 Max= 3.05D-05 Root I= 7 Norm= 1.35D-04 Max= 2.11D-05 Root I= 8 Norm= 1.35D-04 Max= 1.85D-05 Root I= 9 Norm= 7.19D-04 Max= 2.04D-04 Root I= 10 Norm= 8.03D-04 Max= 1.60D-04 Root I= 11 Norm= 6.69D-01 Max= 3.87D-01 Root I= 12 Norm= 6.69D-01 Max= 3.37D-01 Root I= 13 Norm= 6.49D-01 Max= 4.58D-01 Root I= 14 Norm= 6.49D-01 Max= 3.71D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 8.066573583092 Root 2 = 8.303647381808 Root 3 = 12.905371070670 Root 4 = 13.138360587588 Root 5 = 16.279967592320 Root 6 = 16.279967592320 Root 7 = 16.393449091790 Root 8 = 16.393449092069 Root 9 = 17.189824699335 Root 10 = 17.592424108633 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.59D-06 Max= 1.02D-06 Root I= 2 Norm= 4.06D-05 Max= 1.13D-05 Root I= 3 Norm= 3.29D-05 Max= 5.73D-06 Root I= 4 Norm= 1.42D-04 Max= 4.13D-05 Root I= 5 Norm= 1.65D-05 Max= 4.44D-06 Root I= 6 Norm= 1.65D-05 Max= 4.45D-06 Root I= 7 Norm= 1.18D-05 Max= 2.67D-06 Root I= 8 Norm= 1.18D-05 Max= 2.69D-06 Root I= 9 Norm= 1.02D-04 Max= 2.65D-05 Root I= 10 Norm= 9.93D-05 Max= 1.77D-05 Root I= 11 Norm= 6.17D-01 Max= 3.60D-01 Root I= 12 Norm= 6.17D-01 Max= 3.60D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 105, NOld= 94, NNew= 11 Right eigenvalues (eV) at iteration 8 Root 1 = 8.066573486528 Root 2 = 8.303645764637 Root 3 = 12.905369590742 Root 4 = 13.138345918510 Root 5 = 16.279967820539 Root 6 = 16.279967820539 Root 7 = 16.393450621698 Root 8 = 16.393450621698 Root 9 = 17.189817898986 Root 10 = 17.592420715513 Norms of the Right Residuals Root I= 1 Norm= 5.06D-06 Max= 7.36D-07 Root I= 2 Norm= 8.48D-06 Max= 1.87D-06 Root I= 3 Norm= 3.81D-06 Max= 8.03D-07 Root I= 4 Norm= 3.06D-05 Max= 6.07D-06 Root I= 5 Norm= 2.75D-06 Max= 3.74D-07 Root I= 6 Norm= 2.75D-06 Max= 3.26D-07 Root I= 7 Norm= 2.05D-06 Max= 3.98D-07 Root I= 8 Norm= 2.05D-06 Max= 3.61D-07 Root I= 9 Norm= 2.46D-05 Max= 4.65D-06 Root I= 10 Norm= 1.36D-05 Max= 2.08D-06 New vectors created: 7 Right Eigenvector. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 105, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 8.066573500433 Root 2 = 8.303645235499 Root 3 = 12.905369586216 Root 4 = 13.138342957947 Root 5 = 16.279967405997 Root 6 = 16.279967406597 Root 7 = 16.393450786395 Root 8 = 16.393450786395 Root 9 = 17.189818245871 Root 10 = 17.592421061002 Norms of the Right Residuals Root I= 1 Norm= 5.08D-06 Max= 7.74D-07 Root I= 2 Norm= 2.72D-06 Max= 5.32D-07 Root I= 3 Norm= 2.01D-06 Max= 3.83D-07 Root I= 4 Norm= 3.71D-06 Max= 5.90D-07 Root I= 5 Norm= 3.80D-07 Max= 6.15D-08 Root I= 6 Norm= 3.99D-07 Max= 5.91D-08 Root I= 7 Norm= 4.11D-07 Max= 5.18D-08 Root I= 8 Norm= 4.15D-07 Max= 7.44D-08 Root I= 9 Norm= 4.15D-06 Max= 7.14D-07 Root I= 10 Norm= 1.46D-06 Max= 2.02D-07 New vectors created: 5 Right Eigenvector. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 112, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 8.066573500433 Root 2 = 8.303644943335 Root 3 = 12.905369586216 Root 4 = 13.138342918593 Root 5 = 16.279967410122 Root 6 = 16.279967410122 Root 7 = 16.393450775224 Root 8 = 16.393450776271 Root 9 = 17.189817501405 Root 10 = 17.592421061002 Norms of the Right Residuals Root I= 1 Norm= 5.08D-06 Max= 7.74D-07 Root I= 2 Norm= 2.34D-06 Max= 3.68D-07 Root I= 3 Norm= 2.01D-06 Max= 3.83D-07 Root I= 4 Norm= 6.24D-07 Max= 2.01D-07 Root I= 5 Norm= 1.42D-07 Max= 2.65D-08 Root I= 6 Norm= 1.40D-07 Max= 1.78D-08 Root I= 7 Norm= 1.43D-07 Max= 1.97D-08 Root I= 8 Norm= 2.13D-07 Max= 3.37D-08 Root I= 9 Norm= 2.38D-06 Max= 5.44D-07 Root I= 10 Norm= 1.46D-06 Max= 2.02D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 117, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.066573500433 Root 2 = 8.303644943335 Root 3 = 12.905369586216 Root 4 = 13.138342918593 Root 5 = 16.279967399642 Root 6 = 16.279967402880 Root 7 = 16.393450771115 Root 8 = 16.393450772395 Root 9 = 17.189817501405 Root 10 = 17.592421061002 Norms of the Right Residuals Root I= 1 Norm= 5.08D-06 Max= 7.74D-07 Root I= 2 Norm= 2.34D-06 Max= 3.68D-07 Root I= 3 Norm= 2.01D-06 Max= 3.83D-07 Root I= 4 Norm= 6.24D-07 Max= 2.01D-07 Root I= 5 Norm= 1.49D-07 Max= 2.88D-08 Root I= 6 Norm= 1.38D-07 Max= 2.81D-08 Root I= 7 Norm= 2.06D-07 Max= 2.78D-08 Root I= 8 Norm= 1.79D-07 Max= 2.77D-08 Root I= 9 Norm= 2.38D-06 Max= 5.44D-07 Root I= 10 Norm= 1.46D-06 Max= 2.02D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 125, NOld= 121, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 8.066573500432 Root 2 = 8.303644943335 Root 3 = 12.905369586216 Root 4 = 13.138342918593 Root 5 = 16.279967400545 Root 6 = 16.279967403145 Root 7 = 16.393450771706 Root 8 = 16.393450771706 Root 9 = 17.189817501405 Root 10 = 17.592421061002 Norms of the Right Residuals Root I= 1 Norm= 5.08D-06 Max= 7.74D-07 Root I= 2 Norm= 2.34D-06 Max= 3.68D-07 Root I= 3 Norm= 2.01D-06 Max= 3.83D-07 Root I= 4 Norm= 6.24D-07 Max= 2.01D-07 Root I= 5 Norm= 1.39D-07 Max= 2.88D-08 Root I= 6 Norm= 1.41D-07 Max= 2.88D-08 Root I= 7 Norm= 1.32D-07 Max= 2.12D-08 Root I= 8 Norm= 1.46D-07 Max= 2.58D-08 Root I= 9 Norm= 2.38D-06 Max= 5.44D-07 Root I= 10 Norm= 1.46D-06 Max= 2.02D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 126, NOld= 125, NNew= 1 Right eigenvalues (eV) at iteration 13 Root 1 = 8.066573500433 Root 2 = 8.303644943336 Root 3 = 12.905369586216 Root 4 = 13.138342918593 Root 5 = 16.279967400618 Root 6 = 16.279967403389 Root 7 = 16.393450771706 Root 8 = 16.393450771706 Root 9 = 17.189817501405 Root 10 = 17.592421061002 Norms of the Right Residuals Root I= 1 Norm= 5.08D-06 Max= 7.74D-07 Root I= 2 Norm= 2.34D-06 Max= 3.68D-07 Root I= 3 Norm= 2.01D-06 Max= 3.83D-07 Root I= 4 Norm= 6.24D-07 Max= 2.01D-07 Root I= 5 Norm= 1.38D-07 Max= 2.87D-08 Root I= 6 Norm= 1.41D-07 Max= 2.88D-08 Root I= 7 Norm= 1.87D-07 Max= 2.76D-08 Root I= 8 Norm= 1.69D-07 Max= 2.98D-08 Root I= 9 Norm= 2.38D-06 Max= 5.44D-07 Root I= 10 Norm= 1.46D-06 Max= 2.02D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 128, NOld= 126, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 8.066573500433 Root 2 = 8.303644943335 Root 3 = 12.905369586216 Root 4 = 13.138342918593 Root 5 = 16.279967400618 Root 6 = 16.279967403389 Root 7 = 16.393450770185 Root 8 = 16.393450772217 Root 9 = 17.189817501406 Root 10 = 17.592421061002 Norms of the Right Residuals Root I= 1 Norm= 5.08D-06 Max= 7.74D-07 Root I= 2 Norm= 2.34D-06 Max= 3.68D-07 Root I= 3 Norm= 2.01D-06 Max= 3.83D-07 Root I= 4 Norm= 6.24D-07 Max= 2.01D-07 Root I= 5 Norm= 1.38D-07 Max= 2.87D-08 Root I= 6 Norm= 1.41D-07 Max= 2.88D-08 Root I= 7 Norm= 1.38D-07 Max= 1.99D-08 Root I= 8 Norm= 1.17D-07 Max= 1.80D-08 Root I= 9 Norm= 2.38D-06 Max= 5.44D-07 Root I= 10 Norm= 1.46D-06 Max= 2.02D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.296441134409 8.066573500433 153.701181220688 2 0.305153350006 8.303644943335 149.312968447082 3 0.474263626296 12.905369586216 96.071783697252 4 0.482825239097 13.138342918593 94.368207855605 5 0.598277819463 16.279967400618 76.157515854294 6 0.598277819565 16.279967403389 76.157515841334 7 0.602448256738 16.393450770185 75.630316813768 8 0.602448256813 16.393450772217 75.630316804391 9 0.631714196879 17.189817501406 72.126529285062 10 0.646509606097 17.592421061002 70.475909547687 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.0666 eV 153.70 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.659245 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.659245 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.158262 1 1 1 1 2 1 5 1 0.167003 1 1 1 1 3 1 2 1 0.158262 1 1 1 1 5 1 2 1 0.167003 ---------------------------------------------- Excited State 2: Singlet-A 8.3036 eV 149.31 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.184347 1 1 5 1 0.127273 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.184347 1 1 5 1 0.127273 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.931126 ---------------------------------------------- Excited State 3: Singlet-A 12.9054 eV 96.07 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.531507 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.531507 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.443579 1 1 1 1 3 1 2 1 -0.443579 ---------------------------------------------- Excited State 4: Singlet-A 13.1383 eV 94.37 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.526434 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.526434 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.257980 1 1 1 1 2 1 4 1 -0.400603 1 1 1 1 4 1 2 1 -0.400603 1 1 1 1 4 1 4 1 -0.184108 ---------------------------------------------- Excited State 5: Singlet-A 16.2800 eV 76.16 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 -0.471616 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 -0.471616 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.487779 1 1 1 1 2 1 7 1 0.167660 1 1 1 1 6 1 2 1 0.487779 1 1 1 1 7 1 2 1 0.167660 ---------------------------------------------- Excited State 6: Singlet-A 16.2800 eV 76.16 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.471788 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.471788 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.188710 1 1 1 1 2 1 7 1 0.480028 1 1 1 1 6 1 2 1 -0.188710 1 1 1 1 7 1 2 1 0.480028 ---------------------------------------------- Excited State 7: Singlet-A 16.3935 eV 75.63 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.317938 1 1 7 1 -0.494294 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.317938 1 1 7 1 -0.494294 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.373819 1 1 1 1 8 1 2 1 0.373819 ---------------------------------------------- Excited State 8: Singlet-A 16.3935 eV 75.63 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.512318 1 1 7 1 -0.287995 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.512318 1 1 7 1 -0.287995 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 0.377903 1 1 1 1 9 1 2 1 0.377903 ---------------------------------------------- Excited State 9: Singlet-A 17.1898 eV 72.13 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.642849 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.642849 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.220096 1 1 1 1 2 1 10 1 0.233337 1 1 1 1 10 1 2 1 0.233337 ---------------------------------------------- Excited State 10: Singlet-A 17.5924 eV 70.48 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.110993 1 1 4 1 -0.121878 1 1 10 1 -0.289410 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.110993 1 1 4 1 -0.121878 1 1 10 1 -0.289410 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.605823 1 1 1 1 4 1 5 1 0.121204 1 1 1 1 5 1 2 1 0.605823 1 1 1 1 5 1 4 1 0.121204 Total Energy, E(EOM-CCSD) = -0.358051121312 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 12:59:00 2020, MaxMem= 33554432 cpu: 8.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 42 4.913288 Leave Link 108 at Fri Dec 4 12:59:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.600000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.600000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 148.3594971 148.3594971 Leave Link 202 at Fri Dec 4 12:59:01 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2035296956 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 12:59:01 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.73D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 12:59:01 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 12:59:01 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 12:59:02 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.968100245272397 Leave Link 401 at Fri Dec 4 12:59:02 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071737. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.862276701382295 DIIS: error= 6.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.862276701382295 IErMin= 1 ErrMin= 6.69D-04 ErrMax= 6.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 3.07D-06 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.409 Goal= None Shift= 0.000 RMSDP=5.30D-05 MaxDP=1.26D-03 OVMax= 1.98D-03 Cycle 2 Pass 1 IDiag 1: E=-0.862283773049185 Delta-E= -0.000007071667 Rises=F Damp=F DIIS: error= 9.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.862283773049185 IErMin= 2 ErrMin= 9.85D-05 ErrMax= 9.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-08 BMatP= 3.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D+00 0.117D+01 Coeff: -0.169D+00 0.117D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=3.94D-04 DE=-7.07D-06 OVMax= 5.28D-04 Cycle 3 Pass 1 IDiag 1: E=-0.862284120239082 Delta-E= -0.000000347190 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.862284120239082 IErMin= 3 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 9.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-01-0.244D+00 0.122D+01 Coeff: 0.278D-01-0.244D+00 0.122D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=6.44D-05 DE=-3.47D-07 OVMax= 6.93D-05 Cycle 4 Pass 1 IDiag 1: E=-0.862284125313611 Delta-E= -0.000000005075 Rises=F Damp=F DIIS: error= 6.39D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.862284125313611 IErMin= 4 ErrMin= 6.39D-07 ErrMax= 6.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-12 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.269D-01-0.173D+00 0.115D+01 Coeff: -0.274D-02 0.269D-01-0.173D+00 0.115D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=4.49D-06 DE=-5.07D-09 OVMax= 3.41D-06 Cycle 5 Pass 1 IDiag 1: E=-0.862284125328385 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.94D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.862284125328385 IErMin= 5 ErrMin= 2.94D-08 ErrMax= 2.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-14 BMatP= 5.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.266D-02 0.178D-01-0.139D+00 0.112D+01 Coeff: 0.261D-03-0.266D-02 0.178D-01-0.139D+00 0.112D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=7.03D-09 MaxDP=1.24D-07 DE=-1.48D-11 OVMax= 1.36D-07 SCF Done: E(RHF) = -0.862284125328 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.3199 KE= 6.533062084390D-01 PE=-2.086696615025D+00 EE= 3.675765856461D-01 Leave Link 502 at Fri Dec 4 12:59:04 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12418961D+02 Leave Link 801 at Fri Dec 4 12:59:04 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 5.633803969343347 Root 2 : 11.814049662218980 Root 3 : 12.455709213289230 Root 4 : 14.615237238118800 Root 5 : 15.681422711080520 Root 6 : 15.681422711080550 Root 7 : 17.377802632415690 Root 8 : 17.377802632415750 Root 9 : 21.965112385261320 Root 10 : 32.342349297578590 Root 11 : 34.795051146247110 Root 12 : 50.115609164600050 Root 13 : 50.115609164600900 Root 14 : 51.193991847572830 Root 15 : 51.832601372550720 Root 16 : 51.832601372551680 Root 17 : 51.855738968581230 Root 18 : 56.294454282219390 Root 19 : 56.371509726576410 Root 20 : 56.371509726576440 Root 21 : 56.722963909750550 Root 22 : 56.722963909750630 Root 23 : 56.816741888662040 Root 24 : 56.816752054298040 Root 25 : 57.790401553137290 Root 26 : 57.790401553137590 Root 27 : 65.640387235204980 Root 28 : 83.634757885654990 Root 29 : 84.379496799055840 Root 30 : 119.632331755149500 Root 31 : 119.632331755152200 Root 32 : 120.834107006847500 Root 33 : 120.834107006848800 Root 34 : 122.379223191987200 Root 35 : 123.079782608433400 Root 36 : 162.904512305264300 Root 37 : 162.904512305264300 Root 38 : 162.904927082317700 Root 39 : 162.904927082317800 Root 40 : 162.905032442091300 Iteration 2 Dimension 64 NMult 40 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 24 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.217029747083277 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.217029747083276 Root 7 not converged, maximum delta is 0.143074767317201 Root 8 not converged, maximum delta is 0.143074767317201 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.633765482569683 Change is -0.000038486773664 Root 2 : 11.814005860490560 Change is -0.000043801728418 Root 3 : 12.455654237485470 Change is -0.000054975803750 Root 4 : 14.615210292468480 Change is -0.000026945650320 Root 5 : 15.681413756757140 Change is -0.000008954323402 Root 6 : 15.681413756757290 Change is -0.000008954323233 Root 7 : 17.377793429955540 Change is -0.000009202460151 Root 8 : 17.377793429955700 Change is -0.000009202460051 Root 9 : 21.965099767733620 Change is -0.000012617527702 Root 10 : 32.342235324260760 Change is -0.000113973317828 Root 11 : 34.794926524973830 Change is -0.000124621273282 Root 12 : 50.115548577207030 Change is -0.000060587393020 Root 13 : 50.115548577207680 Change is -0.000060587393225 Root 14 : 51.193888766058690 Change is -0.000103081514143 Root 15 : 51.832523938610220 Change is -0.000077433940500 Root 16 : 51.832523938610880 Change is -0.000077433940796 Root 17 : 51.855674490343870 Change is -0.000064478237364 Root 18 : 56.294297430041690 Change is -0.000156852177704 Root 19 : 56.371397624910650 Change is -0.000112101665786 Root 20 : 56.371397624910660 Change is -0.000112101665750 Root 21 : 56.722837673091680 Change is -0.000126236658875 Root 22 : 56.722837673091730 Change is -0.000126236658899 Root 23 : 56.816609224448140 Change is -0.000132664213900 Root 24 : 56.816609232231730 Change is -0.000142822066310 Root 25 : 57.790261269426910 Change is -0.000140283710378 Root 26 : 57.790261269427110 Change is -0.000140283710487 Root 27 : 65.640239307273570 Change is -0.000147927931406 Root 28 : 83.634121260117670 Change is -0.000636625537326 Root 29 : 84.378870870601150 Change is -0.000625928454697 Root 30 : 119.631902863897600 Change is -0.000428891251909 Root 31 : 119.631902863900000 Change is -0.000428891252175 Root 32 : 120.833672102494700 Change is -0.000434904352812 Root 33 : 120.833672102495900 Change is -0.000434904352860 Root 34 : 122.378796981048600 Change is -0.000426210938571 Root 35 : 123.079362805154900 Change is -0.000419803278467 Root 36 : 162.904511089953200 Change is -0.000001215311089 Root 37 : 162.904511089953200 Change is -0.000001215311089 Root 38 : 162.904926006135000 Change is -0.000001076182744 Root 39 : 162.904926006135100 Change is -0.000001076182599 Root 40 : 162.905030965032500 Change is -0.000001477058811 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.5021 12.2645 1.6928 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1445 0.0209 0.0064 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.3065 1.4822 0.0000 2.2908 0.8801 6 1.4822 -0.3065 0.0000 2.2908 0.8801 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.6080 0.3697 0.1990 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.2056 0.0423 0.1361 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1490 0.0222 0.0323 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.1184 -0.5728 0.0000 0.3421 0.3958 6 -0.5728 0.1184 0.0000 0.3421 0.3958 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4167 0.1737 0.1434 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.4072 -0.2910 0.0000 6 -0.2910 -1.4072 0.0000 7 -1.2023 0.3466 0.0000 8 0.3466 1.2023 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.0102 0.0000 0.0000 0.0000 2 -0.8687 -0.8687 -0.4733 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.7319 0.0000 0.0000 0.0000 4 0.0607 0.0607 2.6272 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -0.2910 -1.4072 6 0.0000 0.0000 0.0000 0.0000 -1.4072 0.2910 7 0.0000 0.0000 0.0000 0.0000 0.4432 1.5376 8 0.0000 0.0000 0.0000 0.0000 1.5376 -0.4432 9 0.0000 0.0000 -2.0475 0.0000 0.0000 0.0000 10 0.0063 0.0063 0.6918 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -304.9546 304.9668 0.0000 0.0041 6 304.9668 -304.9546 0.0000 0.0041 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.7201 0.7201 0.4801 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0215 -0.0215 -0.0144 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.0363 -0.8490 0.0000 0.8853 0.5902 6 -0.8490 -0.0363 0.0000 0.8853 0.5902 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2534 0.2534 0.1689 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.6338 eV 220.07 nm f=1.6928 =0.000 1 -> 2 0.69851 1 -> 4 -0.10682 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.8140 eV 104.95 nm f=0.0000 =0.000 1 -> 3 0.70509 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.4557 eV 99.54 nm f=0.0064 =0.000 1 -> 2 0.10657 1 -> 4 0.69856 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.6152 eV 84.83 nm f=0.0000 =0.000 1 -> 5 0.70494 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.6814 eV 79.06 nm f=0.8801 =0.000 1 -> 6 0.61614 1 -> 7 0.34688 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.6814 eV 79.06 nm f=0.8801 =0.000 1 -> 6 -0.34688 1 -> 7 0.61614 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 17.3778 eV 71.35 nm f=0.0000 =0.000 1 -> 8 0.68311 1 -> 9 -0.18236 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 17.3778 eV 71.35 nm f=0.0000 =0.000 1 -> 8 0.18236 1 -> 9 0.68311 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 21.9651 eV 56.45 nm f=0.1990 =0.000 1 -> 10 0.70579 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.3422 eV 38.34 nm f=0.0000 =0.000 1 -> 11 0.70669 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.326271204679 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 12:59:11 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12418961D+02 Leave Link 801 at Fri Dec 4 12:59:11 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276033 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1193409255D+00 E2= -0.7586496541D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1057989095D+01 E2 = -0.7586496541D-01 EUMP2 = -0.93814909073929D+00 Leave Link 804 at Fri Dec 4 12:59:12 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.90537952D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.9387495D-01 conv= 1.00D-06. RLE energy= -0.1146569284 E3= -0.34935700D-01 EUMP3= -0.97308479114D+00 E4(DQ)= -0.20031405D-01 UMP4(DQ)= -0.99311619655D+00 E4(SDQ)= -0.25511918D-01 UMP4(SDQ)= -0.99859670878D+00 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.10153333 E(Corr)= -0.96381745653 NORM(A)= 0.11764918D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.4392413D-02 conv= 1.00D-06. RLE energy= -0.1530354735 DE(Corr)= -0.13123272 E(CORR)= -0.99351684844 Delta=-2.97D-02 NORM(A)= 0.13171640D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.9530229D-02 conv= 1.00D-06. RLE energy= -0.1359729165 DE(Corr)= -0.14418364 E(CORR)= -1.0064677693 Delta=-1.30D-02 NORM(A)= 0.12514726D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1157157D-02 conv= 1.00D-06. RLE energy= -0.1434339961 DE(Corr)= -0.13956140 E(CORR)= -1.0018455208 Delta= 4.62D-03 NORM(A)= 0.12809127D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.2445195D-03 conv= 1.00D-06. RLE energy= -0.1416294084 DE(Corr)= -0.14231200 E(CORR)= -1.0045961245 Delta=-2.75D-03 NORM(A)= 0.12733953D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4658942D-04 conv= 1.00D-06. RLE energy= -0.1416347151 DE(Corr)= -0.14162265 E(CORR)= -1.0039067708 Delta= 6.89D-04 NORM(A)= 0.12734310D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5652792D-05 conv= 1.00D-06. RLE energy= -0.1416349837 DE(Corr)= -0.14163744 E(CORR)= -1.0039215673 Delta=-1.48D-05 NORM(A)= 0.12734282D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5947272D-05 conv= 1.00D-06. RLE energy= -0.1416397324 DE(Corr)= -0.14163756 E(CORR)= -1.0039216859 Delta=-1.19D-07 NORM(A)= 0.12734466D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.4343879D-06 conv= 1.00D-06. RLE energy= -0.1416386882 DE(Corr)= -0.14163918 E(CORR)= -1.0039233092 Delta=-1.62D-06 NORM(A)= 0.12734424D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0505904D-06 conv= 1.00D-06. RLE energy= -0.1416390025 DE(Corr)= -0.14163887 E(CORR)= -1.0039229928 Delta= 3.16D-07 NORM(A)= 0.12734436D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.0328079D-07 conv= 1.00D-06. RLE energy= -0.1416389559 DE(Corr)= -0.14163897 E(CORR)= -1.0039230961 Delta=-1.03D-07 NORM(A)= 0.12734435D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4370657D-08 conv= 1.00D-06. RLE energy= -0.1416389550 DE(Corr)= -0.14163895 E(CORR)= -1.0039230798 Delta= 1.63D-08 NORM(A)= 0.12734435D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.4268390D-09 conv= 1.00D-06. RLE energy= -0.1416389545 DE(Corr)= -0.14163895 E(CORR)= -1.0039230798 Delta= 3.36D-11 NORM(A)= 0.12734435D+01 CI/CC converged in 13 iterations to DelEn= 3.36D-11 Conv= 1.00D-08 ErrA1= 5.43D-09 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.114508D+00 ABAB 1 1 2 2 -0.732249D+00 ABAB 1 1 2 4 -0.146616D+00 ABAB 1 1 4 2 -0.146616D+00 Largest amplitude= 7.32D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.691871575505 Root 2 = 15.408329459098 Root 3 = 16.438389029823 Root 4 = 18.272918587287 Root 5 = 19.353736620573 Root 6 = 19.353736620573 Root 7 = 21.113675001878 Root 8 = 21.113675001878 Root 9 = 25.751784477518 Root 10 = 36.241299512208 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.43D-01 Max= 9.93D-02 Root I= 2 Norm= 4.18D-01 Max= 1.46D-01 Root I= 3 Norm= 4.71D-01 Max= 1.33D-01 Root I= 4 Norm= 3.57D-01 Max= 1.34D-01 Root I= 5 Norm= 3.37D-01 Max= 1.48D-01 Root I= 6 Norm= 3.37D-01 Max= 1.39D-01 Root I= 7 Norm= 3.64D-01 Max= 1.25D-01 Root I= 8 Norm= 3.64D-01 Max= 1.30D-01 Root I= 9 Norm= 3.90D-01 Max= 1.50D-01 Root I= 10 Norm= 5.55D-01 Max= 1.77D-01 Root I= 11 Norm= 7.91D-01 Max= 6.46D-01 Root I= 12 Norm= 7.91D-01 Max= 6.89D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 8.207178744629 Root 2 = 9.315650036993 Root 3 = 13.381425023039 Root 4 = 15.091319243412 Root 5 = 16.640232606691 Root 6 = 16.640232606691 Root 7 = 16.909291540673 Root 8 = 16.909291540673 Root 9 = 17.349815724209 Root 10 = 17.910067614476 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.60D-01 Max= 3.59D-02 Root I= 2 Norm= 2.26D-01 Max= 6.11D-02 Root I= 3 Norm= 2.34D-01 Max= 6.35D-02 Root I= 4 Norm= 3.62D-01 Max= 9.87D-02 Root I= 5 Norm= 1.04D-01 Max= 4.76D-02 Root I= 6 Norm= 1.04D-01 Max= 4.09D-02 Root I= 7 Norm= 2.69D-01 Max= 5.16D-02 Root I= 8 Norm= 2.69D-01 Max= 5.16D-02 Root I= 9 Norm= 1.83D-01 Max= 4.97D-02 Root I= 10 Norm= 1.83D-01 Max= 4.27D-02 Root I= 11 Norm= 6.48D-01 Max= 3.59D-01 Root I= 12 Norm= 6.48D-01 Max= 3.93D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 8.113049490356 Root 2 = 8.426079286676 Root 3 = 12.926775680115 Root 4 = 13.367810828324 Root 5 = 16.312368885559 Root 6 = 16.312368885559 Root 7 = 16.420342486295 Root 8 = 16.420342486295 Root 9 = 17.099563556815 Root 10 = 17.466792127755 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.09D-02 Max= 5.93D-03 Root I= 2 Norm= 9.71D-02 Max= 1.49D-02 Root I= 3 Norm= 6.14D-02 Max= 1.17D-02 Root I= 4 Norm= 1.85D-01 Max= 3.36D-02 Root I= 5 Norm= 5.83D-02 Max= 1.07D-02 Root I= 6 Norm= 5.83D-02 Max= 1.04D-02 Root I= 7 Norm= 2.81D-02 Max= 8.98D-03 Root I= 8 Norm= 2.81D-02 Max= 8.44D-03 Root I= 9 Norm= 6.59D-02 Max= 1.04D-02 Root I= 10 Norm= 5.29D-02 Max= 1.00D-02 Root I= 11 Norm= 6.26D-01 Max= 4.46D-01 Root I= 12 Norm= 6.26D-01 Max= 4.32D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 8.112046258910 Root 2 = 8.329626483918 Root 3 = 12.910652982430 Root 4 = 13.164902333132 Root 5 = 16.278854960438 Root 6 = 16.278854960438 Root 7 = 16.402755744644 Root 8 = 16.402755744644 Root 9 = 17.086731779049 Root 10 = 17.430115897045 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.24D-03 Max= 8.93D-04 Root I= 2 Norm= 1.73D-02 Max= 3.13D-03 Root I= 3 Norm= 1.25D-02 Max= 2.54D-03 Root I= 4 Norm= 3.92D-02 Max= 5.65D-03 Root I= 5 Norm= 1.67D-02 Max= 3.17D-03 Root I= 6 Norm= 1.67D-02 Max= 3.32D-03 Root I= 7 Norm= 6.45D-03 Max= 1.57D-03 Root I= 8 Norm= 6.45D-03 Max= 1.57D-03 Root I= 9 Norm= 1.55D-02 Max= 3.04D-03 Root I= 10 Norm= 1.96D-02 Max= 2.72D-03 Root I= 11 Norm= 6.20D-01 Max= 4.30D-01 Root I= 12 Norm= 6.20D-01 Max= 4.24D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 8.112175781861 Root 2 = 8.320476680730 Root 3 = 12.905871093577 Root 4 = 13.137581946750 Root 5 = 16.264832055741 Root 6 = 16.264832055741 Root 7 = 16.398637288163 Root 8 = 16.398637288163 Root 9 = 17.081084918098 Root 10 = 17.423215123636 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.68D-04 Max= 9.45D-05 Root I= 2 Norm= 3.47D-03 Max= 7.56D-04 Root I= 3 Norm= 1.91D-03 Max= 4.36D-04 Root I= 4 Norm= 9.13D-03 Max= 1.75D-03 Root I= 5 Norm= 3.91D-03 Max= 6.19D-04 Root I= 6 Norm= 5.45D-03 Max= 7.98D-04 Root I= 7 Norm= 1.11D-03 Max= 3.14D-04 Root I= 8 Norm= 1.11D-03 Max= 2.62D-04 Root I= 9 Norm= 4.87D-03 Max= 1.16D-03 Root I= 10 Norm= 3.85D-03 Max= 6.98D-04 Root I= 11 Norm= 6.38D-01 Max= 4.49D-01 Root I= 12 Norm= 6.38D-01 Max= 4.51D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 8.112166256556 Root 2 = 8.319049058737 Root 3 = 12.905358332053 Root 4 = 13.133150862542 Root 5 = 16.263847790188 Root 6 = 16.263847790188 Root 7 = 16.398396200366 Root 8 = 16.398396200366 Root 9 = 17.078219886978 Root 10 = 17.423932994697 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.70D-05 Max= 1.04D-05 Root I= 2 Norm= 5.18D-04 Max= 1.28D-04 Root I= 3 Norm= 2.87D-04 Max= 4.79D-05 Root I= 4 Norm= 1.62D-03 Max= 3.89D-04 Root I= 5 Norm= 6.39D-04 Max= 1.19D-04 Root I= 6 Norm= 6.89D-04 Max= 1.07D-04 Root I= 7 Norm= 1.39D-04 Max= 1.87D-05 Root I= 8 Norm= 1.39D-04 Max= 2.13D-05 Root I= 9 Norm= 1.17D-03 Max= 2.98D-04 Root I= 10 Norm= 6.81D-04 Max= 1.30D-04 Root I= 11 Norm= 6.81D-01 Max= 4.39D-01 Root I= 12 Norm= 6.81D-01 Max= 4.22D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 8.112165700768 Root 2 = 8.318974268385 Root 3 = 12.905319617403 Root 4 = 13.132710038976 Root 5 = 16.263746453667 Root 6 = 16.263746453672 Root 7 = 16.398425352493 Root 8 = 16.398425352493 Root 9 = 17.077871371529 Root 10 = 17.424011197597 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.82D-06 Max= 1.04D-06 Root I= 2 Norm= 4.37D-05 Max= 7.97D-06 Root I= 3 Norm= 3.25D-05 Max= 5.75D-06 Root I= 4 Norm= 1.60D-04 Max= 2.57D-05 Root I= 5 Norm= 8.80D-05 Max= 1.25D-05 Root I= 6 Norm= 8.80D-05 Max= 1.14D-05 Root I= 7 Norm= 1.41D-05 Max= 3.12D-06 Root I= 8 Norm= 1.41D-05 Max= 2.78D-06 Root I= 9 Norm= 1.74D-04 Max= 3.42D-05 Root I= 10 Norm= 8.54D-05 Max= 1.48D-05 Root I= 11 Norm= 7.13D-01 Max= 4.31D-01 Root I= 12 Norm= 7.13D-01 Max= 5.05D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 93, NOld= 82, NNew= 11 Right eigenvalues (eV) at iteration 8 Root 1 = 8.112165646927 Root 2 = 8.318972984004 Root 3 = 12.905318244318 Root 4 = 13.132701938795 Root 5 = 16.263741398588 Root 6 = 16.263741398600 Root 7 = 16.398427048996 Root 8 = 16.398427048996 Root 9 = 17.077848732634 Root 10 = 17.424007927241 Norms of the Right Residuals Root I= 1 Norm= 4.86D-06 Max= 8.06D-07 Root I= 2 Norm= 8.16D-06 Max= 1.30D-06 Root I= 3 Norm= 3.77D-06 Max= 7.72D-07 Root I= 4 Norm= 3.21D-05 Max= 4.91D-06 Root I= 5 Norm= 1.34D-05 Max= 2.39D-06 Root I= 6 Norm= 1.34D-05 Max= 2.06D-06 Root I= 7 Norm= 1.86D-06 Max= 3.49D-07 Root I= 8 Norm= 1.85D-06 Max= 3.45D-07 Root I= 9 Norm= 4.59D-05 Max= 8.30D-06 Root I= 10 Norm= 1.17D-05 Max= 1.76D-06 New vectors created: 7 Right Eigenvector. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 100, NOld= 93, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 8.112165663478 Root 2 = 8.318972455169 Root 3 = 12.905318203161 Root 4 = 13.132699319903 Root 5 = 16.263742319858 Root 6 = 16.263742321449 Root 7 = 16.398426941447 Root 8 = 16.398426941447 Root 9 = 17.077847304211 Root 10 = 17.424008293153 Norms of the Right Residuals Root I= 1 Norm= 4.89D-06 Max= 8.57D-07 Root I= 2 Norm= 2.21D-06 Max= 5.39D-07 Root I= 3 Norm= 2.09D-06 Max= 3.99D-07 Root I= 4 Norm= 4.00D-06 Max= 1.20D-06 Root I= 5 Norm= 3.58D-06 Max= 4.91D-07 Root I= 6 Norm= 3.58D-06 Max= 4.39D-07 Root I= 7 Norm= 3.60D-07 Max= 5.93D-08 Root I= 8 Norm= 3.46D-07 Max= 5.59D-08 Root I= 9 Norm= 7.01D-06 Max= 1.37D-06 Root I= 10 Norm= 1.22D-06 Max= 1.79D-07 New vectors created: 5 Right Eigenvector. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 105, NOld= 100, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 8.112165663478 Root 2 = 8.318972426188 Root 3 = 12.905318203161 Root 4 = 13.132699396465 Root 5 = 16.263742715029 Root 6 = 16.263742715029 Root 7 = 16.398426929355 Root 8 = 16.398426931279 Root 9 = 17.077846713750 Root 10 = 17.424008293153 Norms of the Right Residuals Root I= 1 Norm= 4.89D-06 Max= 8.57D-07 Root I= 2 Norm= 2.11D-06 Max= 4.70D-07 Root I= 3 Norm= 2.09D-06 Max= 3.99D-07 Root I= 4 Norm= 1.82D-06 Max= 4.96D-07 Root I= 5 Norm= 6.22D-07 Max= 1.31D-07 Root I= 6 Norm= 6.24D-07 Max= 1.62D-07 Root I= 7 Norm= 1.40D-07 Max= 2.74D-08 Root I= 8 Norm= 1.98D-07 Max= 2.91D-08 Root I= 9 Norm= 1.28D-06 Max= 3.36D-07 Root I= 10 Norm= 1.22D-06 Max= 1.79D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 109, NOld= 105, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.112165663477 Root 2 = 8.318972426188 Root 3 = 12.905318203161 Root 4 = 13.132699396465 Root 5 = 16.263742802117 Root 6 = 16.263742802117 Root 7 = 16.398426925497 Root 8 = 16.398426927670 Root 9 = 17.077846713750 Root 10 = 17.424008293153 Norms of the Right Residuals Root I= 1 Norm= 4.89D-06 Max= 8.57D-07 Root I= 2 Norm= 2.11D-06 Max= 4.70D-07 Root I= 3 Norm= 2.09D-06 Max= 3.99D-07 Root I= 4 Norm= 1.82D-06 Max= 4.96D-07 Root I= 5 Norm= 2.31D-07 Max= 3.13D-08 Root I= 6 Norm= 2.44D-07 Max= 4.10D-08 Root I= 7 Norm= 1.38D-07 Max= 2.65D-08 Root I= 8 Norm= 1.71D-07 Max= 2.41D-08 Root I= 9 Norm= 1.28D-06 Max= 3.36D-07 Root I= 10 Norm= 1.22D-06 Max= 1.79D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 113, NOld= 109, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 8.112165663478 Root 2 = 8.318972426188 Root 3 = 12.905318203161 Root 4 = 13.132699396465 Root 5 = 16.263742810678 Root 6 = 16.263742822527 Root 7 = 16.398426926463 Root 8 = 16.398426926463 Root 9 = 17.077846713750 Root 10 = 17.424008293153 Norms of the Right Residuals Root I= 1 Norm= 4.89D-06 Max= 8.57D-07 Root I= 2 Norm= 2.11D-06 Max= 4.70D-07 Root I= 3 Norm= 2.09D-06 Max= 3.99D-07 Root I= 4 Norm= 1.82D-06 Max= 4.96D-07 Root I= 5 Norm= 1.74D-07 Max= 2.64D-08 Root I= 6 Norm= 1.05D-07 Max= 1.72D-08 Root I= 7 Norm= 1.77D-07 Max= 2.66D-08 Root I= 8 Norm= 1.32D-07 Max= 2.64D-08 Root I= 9 Norm= 1.28D-06 Max= 3.36D-07 Root I= 10 Norm= 1.22D-06 Max= 1.79D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 113, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 8.112165663478 Root 2 = 8.318972426188 Root 3 = 12.905318203161 Root 4 = 13.132699396465 Root 5 = 16.263742817909 Root 6 = 16.263742822525 Root 7 = 16.398426926338 Root 8 = 16.398426926338 Root 9 = 17.077846713750 Root 10 = 17.424008293153 Norms of the Right Residuals Root I= 1 Norm= 4.89D-06 Max= 8.57D-07 Root I= 2 Norm= 2.11D-06 Max= 4.70D-07 Root I= 3 Norm= 2.09D-06 Max= 3.99D-07 Root I= 4 Norm= 1.82D-06 Max= 4.96D-07 Root I= 5 Norm= 1.44D-07 Max= 2.62D-08 Root I= 6 Norm= 1.05D-07 Max= 1.72D-08 Root I= 7 Norm= 1.61D-07 Max= 2.71D-08 Root I= 8 Norm= 1.28D-07 Max= 2.47D-08 Root I= 9 Norm= 1.28D-06 Max= 3.36D-07 Root I= 10 Norm= 1.22D-06 Max= 1.79D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 115, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 8.112165663478 Root 2 = 8.318972426188 Root 3 = 12.905318203161 Root 4 = 13.132699396465 Root 5 = 16.263742817910 Root 6 = 16.263742822525 Root 7 = 16.398426926391 Root 8 = 16.398426926391 Root 9 = 17.077846713750 Root 10 = 17.424008293153 Norms of the Right Residuals Root I= 1 Norm= 4.89D-06 Max= 8.57D-07 Root I= 2 Norm= 2.11D-06 Max= 4.70D-07 Root I= 3 Norm= 2.09D-06 Max= 3.99D-07 Root I= 4 Norm= 1.82D-06 Max= 4.96D-07 Root I= 5 Norm= 1.44D-07 Max= 2.62D-08 Root I= 6 Norm= 1.05D-07 Max= 1.72D-08 Root I= 7 Norm= 1.60D-07 Max= 2.56D-08 Root I= 8 Norm= 1.25D-07 Max= 2.57D-08 Root I= 9 Norm= 1.28D-06 Max= 3.36D-07 Root I= 10 Norm= 1.22D-06 Max= 1.79D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.298116615644 8.112165663478 152.837346628902 2 0.305716624661 8.318972426188 149.037863320361 3 0.474261738004 12.905318203161 96.072166211005 4 0.482617843466 13.132699396465 94.408760757421 5 0.597681576993 16.263742817910 76.233489996822 6 0.597681577163 16.263742822525 76.233489975187 7 0.602631127122 16.398426926391 75.607366547134 8 0.602631127122 16.398426926391 75.607366547134 9 0.627599345969 17.077846713750 72.599426391488 10 0.640320550490 17.424008293153 71.157098559647 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.1122 eV 152.84 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.657477 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.657477 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.168173 1 1 1 1 2 1 5 1 -0.164463 1 1 1 1 3 1 2 1 -0.168173 1 1 1 1 5 1 2 1 -0.164463 ---------------------------------------------- Excited State 2: Singlet-A 8.3190 eV 149.04 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.187339 1 1 5 1 0.123168 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.187339 1 1 5 1 0.123168 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.931817 ---------------------------------------------- Excited State 3: Singlet-A 12.9053 eV 96.07 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.530795 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.530795 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.443420 1 1 1 1 3 1 2 1 -0.443420 ---------------------------------------------- Excited State 4: Singlet-A 13.1327 eV 94.41 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.520073 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.520073 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.256159 1 1 1 1 2 1 4 1 0.409034 1 1 1 1 4 1 2 1 0.409034 1 1 1 1 4 1 4 1 0.183668 ---------------------------------------------- Excited State 5: Singlet-A 16.2637 eV 76.23 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.393992 1 1 9 1 0.263564 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.393992 1 1 9 1 0.263564 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.496750 1 1 1 1 2 1 7 1 0.132570 1 1 1 1 6 1 2 1 0.496750 1 1 1 1 7 1 2 1 0.132570 ---------------------------------------------- Excited State 6: Singlet-A 16.2637 eV 76.23 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.273247 1 1 9 1 0.387339 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.273247 1 1 9 1 0.387339 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.120218 1 1 1 1 2 1 7 1 -0.499883 1 1 1 1 6 1 2 1 0.120218 1 1 1 1 7 1 2 1 -0.499883 ---------------------------------------------- Excited State 7: Singlet-A 16.3984 eV 75.61 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.536826 1 1 7 1 -0.224202 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.536826 1 1 7 1 -0.224202 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.351518 1 1 1 1 2 1 9 1 -0.171870 1 1 1 1 8 1 2 1 0.351518 1 1 1 1 9 1 2 1 -0.171870 ---------------------------------------------- Excited State 8: Singlet-A 16.3984 eV 75.61 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.336541 1 1 7 1 -0.474541 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.336541 1 1 7 1 -0.474541 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 0.380665 1 1 1 1 9 1 2 1 0.380665 ---------------------------------------------- Excited State 9: Singlet-A 17.0778 eV 72.60 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.639811 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.639811 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.220827 1 1 1 1 2 1 10 1 0.240880 1 1 1 1 10 1 2 1 0.240880 ---------------------------------------------- Excited State 10: Singlet-A 17.4240 eV 71.16 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.116533 1 1 10 1 -0.295542 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.116533 1 1 10 1 -0.295542 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.608466 1 1 1 1 4 1 5 1 0.115315 1 1 1 1 5 1 2 1 0.608466 1 1 1 1 5 1 4 1 0.115315 Total Energy, E(EOM-CCSD) = -0.363602529267 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 7.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 43 5.007774 Leave Link 108 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.650000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.650000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 142.8138413 142.8138413 Leave Link 202 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1996895127 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.73D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.965556973327996 Leave Link 401 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071709. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.858179103326632 DIIS: error= 6.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.858179103326632 IErMin= 1 ErrMin= 6.20D-04 ErrMax= 6.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 2.75D-06 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.385 Goal= None Shift= 0.000 RMSDP=5.24D-05 MaxDP=1.24D-03 OVMax= 1.89D-03 Cycle 2 Pass 1 IDiag 1: E=-0.858185510476493 Delta-E= -0.000006407150 Rises=F Damp=F DIIS: error= 9.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.858185510476493 IErMin= 2 ErrMin= 9.05D-05 ErrMax= 9.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-08 BMatP= 2.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D+00 0.117D+01 Coeff: -0.170D+00 0.117D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=3.84D-04 DE=-6.41D-06 OVMax= 5.04D-04 Cycle 3 Pass 1 IDiag 1: E=-0.858185825274203 Delta-E= -0.000000314798 Rises=F Damp=F DIIS: error= 9.20D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.858185825274203 IErMin= 3 ErrMin= 9.20D-06 ErrMax= 9.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 8.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-01-0.243D+00 0.122D+01 Coeff: 0.276D-01-0.243D+00 0.122D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=6.08D-05 DE=-3.15D-07 OVMax= 6.55D-05 Cycle 4 Pass 1 IDiag 1: E=-0.858185829781729 Delta-E= -0.000000004508 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.858185829781729 IErMin= 4 ErrMin= 5.91D-07 ErrMax= 5.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-12 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.265D-01-0.171D+00 0.115D+01 Coeff: -0.270D-02 0.265D-01-0.171D+00 0.115D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=4.10D-06 DE=-4.51D-09 OVMax= 3.14D-06 Cycle 5 Pass 1 IDiag 1: E=-0.858185829794327 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.88D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.858185829794327 IErMin= 5 ErrMin= 2.88D-08 ErrMax= 2.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-15 BMatP= 4.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03-0.273D-02 0.182D-01-0.144D+00 0.113D+01 Coeff: 0.268D-03-0.273D-02 0.182D-01-0.144D+00 0.113D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=6.73D-09 MaxDP=1.12D-07 DE=-1.26D-11 OVMax= 1.34D-07 SCF Done: E(RHF) = -0.858185829794 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.3125 KE= 6.538517024408D-01 PE=-2.076488456732D+00 EE= 3.647614118213D-01 Leave Link 502 at Fri Dec 4 13:00:19 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12411049D+02 Leave Link 801 at Fri Dec 4 13:00:19 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 5.588008528827137 Root 2 : 11.772047203482750 Root 3 : 12.406937802839520 Root 4 : 14.504731787724610 Root 5 : 15.701676039709630 Root 6 : 15.701676039709650 Root 7 : 17.268571423630000 Root 8 : 17.268571423630060 Root 9 : 21.698868939798790 Root 10 : 32.315744534004050 Root 11 : 34.737791624002920 Root 12 : 50.106677317870240 Root 13 : 50.106677317870550 Root 14 : 51.263118624868450 Root 15 : 51.421033261950220 Root 16 : 51.824341947931690 Root 17 : 51.824341947932640 Root 18 : 56.416307882138000 Root 19 : 56.416307882138000 Root 20 : 56.474700040391390 Root 21 : 56.699964409564260 Root 22 : 56.699964409564400 Root 23 : 56.769688413876080 Root 24 : 56.769697685857590 Root 25 : 57.546918275354380 Root 26 : 57.546918275354450 Root 27 : 64.805313706935310 Root 28 : 83.394418223282260 Root 29 : 84.388982903421410 Root 30 : 119.559083017042500 Root 31 : 119.559083017046100 Root 32 : 120.801548011121800 Root 33 : 120.801548011127200 Root 34 : 122.254679222698300 Root 35 : 122.921817206682300 Root 36 : 162.870631414087900 Root 37 : 162.870631414088200 Root 38 : 162.871768001109500 Root 39 : 162.872224796251800 Root 40 : 162.872224796252200 Iteration 2 Dimension 64 NMult 40 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 24 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.117950446746534 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.117950446746534 Root 7 not converged, maximum delta is 0.033972253880263 Root 8 not converged, maximum delta is 0.033972253880263 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.587970378081609 Change is -0.000038150745528 Root 2 : 11.772003589965920 Change is -0.000043613516827 Root 3 : 12.406883133441130 Change is -0.000054669398392 Root 4 : 14.504706828475590 Change is -0.000024959249024 Root 5 : 15.701667470027000 Change is -0.000008569682650 Root 6 : 15.701667470027050 Change is -0.000008569682577 Root 7 : 17.268562324836290 Change is -0.000009098793712 Root 8 : 17.268562324836520 Change is -0.000009098793540 Root 9 : 21.698856289441450 Change is -0.000012650357336 Root 10 : 32.315630771134680 Change is -0.000113762869375 Root 11 : 34.737667017189420 Change is -0.000124606813496 Root 12 : 50.106616345299490 Change is -0.000060972570758 Root 13 : 50.106616345299740 Change is -0.000060972570806 Root 14 : 51.263017057127280 Change is -0.000101567741175 Root 15 : 51.420970628284610 Change is -0.000062633665612 Root 16 : 51.824266676411480 Change is -0.000075271520200 Root 17 : 51.824266676412410 Change is -0.000075271520218 Root 18 : 56.416195153135590 Change is -0.000112729002408 Root 19 : 56.416195153135590 Change is -0.000112729002408 Root 20 : 56.474545909184800 Change is -0.000154131206581 Root 21 : 56.699837822363470 Change is -0.000126587200789 Root 22 : 56.699837822363770 Change is -0.000126587200632 Root 23 : 56.769556047760180 Change is -0.000132366115896 Root 24 : 56.769556054825500 Change is -0.000141631032084 Root 25 : 57.546778655558160 Change is -0.000139619796218 Root 26 : 57.546778655558260 Change is -0.000139619796193 Root 27 : 64.805169876137300 Change is -0.000143830798012 Root 28 : 83.393780449889660 Change is -0.000637773392599 Root 29 : 84.388355552709950 Change is -0.000627350711459 Root 30 : 119.558654838030000 Change is -0.000428179012500 Root 31 : 119.558654838033700 Change is -0.000428179012403 Root 32 : 120.801113994975400 Change is -0.000434016146342 Root 33 : 120.801113994980900 Change is -0.000434016146318 Root 34 : 122.254254320571800 Change is -0.000424902126438 Root 35 : 122.921397667449700 Change is -0.000419539232628 Root 36 : 162.870630273262600 Change is -0.000001140825315 Root 37 : 162.870630273262700 Change is -0.000001140825484 Root 38 : 162.871766687165100 Change is -0.000001313944472 Root 39 : 162.872223811523000 Change is -0.000000984728826 Root 40 : 162.872223811523200 Change is -0.000000984728995 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.5643 12.7042 1.7392 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1455 0.0212 0.0064 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5266 1.4190 0.0000 2.2909 0.8813 6 1.4190 0.5266 0.0000 2.2909 0.8813 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.6323 0.3999 0.2126 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1982 0.0393 0.1275 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1527 0.0233 0.0341 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.2032 -0.5475 0.0000 0.3410 0.3940 6 -0.5475 -0.2032 0.0000 0.3410 0.3940 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4231 0.1790 0.1497 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.3708 0.5087 0.0000 6 0.5087 -1.3708 0.0000 7 -1.2694 -0.1887 0.0000 8 -0.1887 1.2694 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.9926 0.0000 0.0000 0.0000 2 -0.8594 -0.8594 -0.4212 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.7645 0.0000 0.0000 0.0000 4 0.0858 0.0858 2.6775 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.5087 -1.3708 6 0.0000 0.0000 0.0000 0.0000 -1.3708 -0.5087 7 0.0000 0.0000 0.0000 0.0000 -0.2376 1.5982 8 0.0000 0.0000 0.0000 0.0000 1.5982 0.2376 9 0.0000 0.0000 -2.1190 0.0000 0.0000 0.0000 10 0.0074 0.0074 0.6980 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 510.4802 -510.4802 0.0000 0.0000 6 -510.4802 510.4802 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.7065 0.7065 0.4710 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0222 -0.0222 -0.0148 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.1070 -0.7769 0.0000 0.8839 0.5892 6 -0.7769 -0.1070 0.0000 0.8839 0.5892 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2676 0.2676 0.1784 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.5880 eV 221.88 nm f=1.7392 =0.000 1 -> 2 0.69825 1 -> 4 -0.10834 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.7720 eV 105.32 nm f=0.0000 =0.000 1 -> 3 0.70468 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.4069 eV 99.93 nm f=0.0064 =0.000 1 -> 2 0.10803 1 -> 4 0.69832 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.5047 eV 85.48 nm f=0.0000 =0.000 1 -> 5 0.70456 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.7017 eV 78.96 nm f=0.8813 =0.000 1 -> 6 0.70700 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.7017 eV 78.96 nm f=0.8813 =0.000 1 -> 7 0.70700 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 17.2686 eV 71.80 nm f=0.0000 =0.000 1 -> 8 0.68143 1 -> 9 0.18856 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 17.2686 eV 71.80 nm f=0.0000 =0.000 1 -> 8 -0.18856 1 -> 9 0.68143 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 21.6989 eV 57.14 nm f=0.2126 =0.000 1 -> 10 0.70580 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.3156 eV 38.37 nm f=0.0000 =0.000 1 -> 11 0.70672 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.329391800833 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:00:20 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12411049D+02 Leave Link 801 at Fri Dec 4 13:00:20 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276033 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1267052248D+00 E2= -0.7815342580D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1061463718D+01 E2 = -0.7815342580D-01 EUMP2 = -0.93633925559397D+00 Leave Link 804 at Fri Dec 4 13:00:20 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.99024474D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.9997116D-01 conv= 1.00D-06. RLE energy= -0.1182828770 E3= -0.36649329D-01 EUMP3= -0.97298858501D+00 E4(DQ)= -0.20947761D-01 UMP4(DQ)= -0.99393634612D+00 E4(SDQ)= -0.26807586D-01 UMP4(SDQ)= -0.99979617069D+00 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.10466933 E(Corr)= -0.96285515948 NORM(A)= 0.11870653D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.5935813D-02 conv= 1.00D-06. RLE energy= -0.1573420734 DE(Corr)= -0.13536992 E(CORR)= -0.99355575408 Delta=-3.07D-02 NORM(A)= 0.13315585D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.4053859D-02 conv= 1.00D-06. RLE energy= -0.1389935768 DE(Corr)= -0.14771873 E(CORR)= -1.0059045632 Delta=-1.23D-02 NORM(A)= 0.12600317D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.3550080D-02 conv= 1.00D-06. RLE energy= -0.1471695450 DE(Corr)= -0.14301349 E(CORR)= -1.0011993203 Delta= 4.71D-03 NORM(A)= 0.12924881D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.1731212D-03 conv= 1.00D-06. RLE energy= -0.1451811401 DE(Corr)= -0.14589368 E(CORR)= -1.0040795094 Delta=-2.88D-03 NORM(A)= 0.12841458D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6189309D-04 conv= 1.00D-06. RLE energy= -0.1451814866 DE(Corr)= -0.14516885 E(CORR)= -1.0033546843 Delta= 7.25D-04 NORM(A)= 0.12841635D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4165601D-05 conv= 1.00D-06. RLE energy= -0.1451793765 DE(Corr)= -0.14518311 E(CORR)= -1.0033689406 Delta=-1.43D-05 NORM(A)= 0.12841515D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9279800D-05 conv= 1.00D-06. RLE energy= -0.1451851039 DE(Corr)= -0.14518255 E(CORR)= -1.0033683769 Delta= 5.64D-07 NORM(A)= 0.12841739D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.3613951D-06 conv= 1.00D-06. RLE energy= -0.1451837849 DE(Corr)= -0.14518439 E(CORR)= -1.0033702178 Delta=-1.84D-06 NORM(A)= 0.12841687D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2866483D-06 conv= 1.00D-06. RLE energy= -0.1451841483 DE(Corr)= -0.14518401 E(CORR)= -1.0033698365 Delta= 3.81D-07 NORM(A)= 0.12841701D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9432270D-07 conv= 1.00D-06. RLE energy= -0.1451841064 DE(Corr)= -0.14518412 E(CORR)= -1.0033699480 Delta=-1.12D-07 NORM(A)= 0.12841699D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8180639D-08 conv= 1.00D-06. RLE energy= -0.1451841046 DE(Corr)= -0.14518410 E(CORR)= -1.0033699341 Delta= 1.39D-08 NORM(A)= 0.12841699D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.1122183D-09 conv= 1.00D-06. RLE energy= -0.1451841037 DE(Corr)= -0.14518410 E(CORR)= -1.0033699336 Delta= 4.79D-10 NORM(A)= 0.12841699D+01 CI/CC converged in 13 iterations to DelEn= 4.79D-10 Conv= 1.00D-08 ErrA1= 6.11D-09 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.119145D+00 ABAB 1 1 2 2 -0.749516D+00 ABAB 1 1 2 4 -0.146829D+00 ABAB 1 1 4 2 -0.146829D+00 Largest amplitude= 7.50D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.744352961456 Root 2 = 15.457697147952 Root 3 = 16.488274492998 Root 4 = 18.247934137684 Root 5 = 19.469199901148 Root 6 = 19.469199901148 Root 7 = 21.096973130416 Root 8 = 21.096973130416 Root 9 = 25.578935478443 Root 10 = 36.310214334501 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.41D-01 Max= 9.57D-02 Root I= 2 Norm= 4.26D-01 Max= 1.52D-01 Root I= 3 Norm= 4.72D-01 Max= 1.34D-01 Root I= 4 Norm= 3.51D-01 Max= 1.36D-01 Root I= 5 Norm= 3.71D-01 Max= 1.46D-01 Root I= 6 Norm= 3.71D-01 Max= 1.70D-01 Root I= 7 Norm= 3.85D-01 Max= 1.33D-01 Root I= 8 Norm= 3.60D-01 Max= 1.56D-01 Root I= 9 Norm= 3.92D-01 Max= 1.51D-01 Root I= 10 Norm= 5.56D-01 Max= 1.79D-01 Root I= 11 Norm= 8.72D-01 Max= 6.55D-01 Root I= 12 Norm= 8.72D-01 Max= 7.89D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 8.255876868285 Root 2 = 9.401671768214 Root 3 = 13.364298909277 Root 4 = 14.979275057208 Root 5 = 16.647426520211 Root 6 = 16.647426520211 Root 7 = 16.864988884595 Root 8 = 16.864988884595 Root 9 = 17.316694017754 Root 10 = 17.687513168839 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.60D-01 Max= 3.71D-02 Root I= 2 Norm= 2.27D-01 Max= 6.59D-02 Root I= 3 Norm= 2.30D-01 Max= 6.40D-02 Root I= 4 Norm= 3.45D-01 Max= 9.58D-02 Root I= 5 Norm= 1.16D-01 Max= 5.28D-02 Root I= 6 Norm= 1.16D-01 Max= 6.08D-02 Root I= 7 Norm= 2.61D-01 Max= 5.04D-02 Root I= 8 Norm= 2.63D-01 Max= 5.05D-02 Root I= 9 Norm= 2.01D-01 Max= 5.08D-02 Root I= 10 Norm= 1.71D-01 Max= 4.07D-02 Root I= 11 Norm= 7.30D-01 Max= 3.86D-01 Root I= 12 Norm= 7.30D-01 Max= 5.27D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 8.161256894003 Root 2 = 8.481176440979 Root 3 = 12.928156802794 Root 4 = 13.362391576350 Root 5 = 16.298587848292 Root 6 = 16.298587848292 Root 7 = 16.425415503565 Root 8 = 16.425415503565 Root 9 = 17.006413825511 Root 10 = 17.297902328236 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.08D-02 Max= 6.18D-03 Root I= 2 Norm= 1.08D-01 Max= 1.71D-02 Root I= 3 Norm= 5.89D-02 Max= 1.16D-02 Root I= 4 Norm= 1.72D-01 Max= 3.29D-02 Root I= 5 Norm= 5.65D-02 Max= 9.88D-03 Root I= 6 Norm= 5.58D-02 Max= 8.89D-03 Root I= 7 Norm= 2.76D-02 Max= 7.80D-03 Root I= 8 Norm= 2.76D-02 Max= 7.48D-03 Root I= 9 Norm= 7.60D-02 Max= 1.17D-02 Root I= 10 Norm= 4.71D-02 Max= 8.40D-03 Root I= 11 Norm= 6.23D-01 Max= 3.92D-01 Root I= 12 Norm= 6.23D-01 Max= 3.70D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 8.160177669050 Root 2 = 8.354579146763 Root 3 = 12.913960349033 Root 4 = 13.166316562268 Root 5 = 16.266064905035 Root 6 = 16.266064905035 Root 7 = 16.407133411640 Root 8 = 16.407133411640 Root 9 = 16.985166114693 Root 10 = 17.268535741257 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.20D-03 Max= 9.29D-04 Root I= 2 Norm= 1.94D-02 Max= 3.20D-03 Root I= 3 Norm= 1.14D-02 Max= 2.32D-03 Root I= 4 Norm= 3.93D-02 Max= 6.93D-03 Root I= 5 Norm= 1.63D-02 Max= 3.38D-03 Root I= 6 Norm= 1.63D-02 Max= 3.13D-03 Root I= 7 Norm= 7.39D-03 Max= 1.74D-03 Root I= 8 Norm= 7.39D-03 Max= 1.81D-03 Root I= 9 Norm= 1.84D-02 Max= 3.39D-03 Root I= 10 Norm= 1.62D-02 Max= 2.34D-03 Root I= 11 Norm= 7.13D-01 Max= 5.01D-01 Root I= 12 Norm= 7.13D-01 Max= 3.56D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 8.160282872029 Root 2 = 8.342293637535 Root 3 = 12.909262902330 Root 4 = 13.132764570508 Root 5 = 16.252038784957 Root 6 = 16.252038784957 Root 7 = 16.403097202489 Root 8 = 16.403097202489 Root 9 = 16.978974815728 Root 10 = 17.261986022147 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.60D-04 Max= 9.83D-05 Root I= 2 Norm= 3.81D-03 Max= 7.70D-04 Root I= 3 Norm= 1.79D-03 Max= 4.17D-04 Root I= 4 Norm= 9.31D-03 Max= 1.51D-03 Root I= 5 Norm= 3.44D-03 Max= 5.60D-04 Root I= 6 Norm= 3.29D-03 Max= 5.31D-04 Root I= 7 Norm= 1.08D-03 Max= 3.15D-04 Root I= 8 Norm= 1.08D-03 Max= 3.03D-04 Root I= 9 Norm= 7.22D-03 Max= 3.13D-03 Root I= 10 Norm= 3.37D-03 Max= 5.68D-04 Root I= 11 Norm= 6.23D-01 Max= 4.39D-01 Root I= 12 Norm= 6.23D-01 Max= 4.31D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 8.160276398422 Root 2 = 8.340710980110 Root 3 = 12.908684634527 Root 4 = 13.128701521227 Root 5 = 16.251106744994 Root 6 = 16.251106745003 Root 7 = 16.402874092129 Root 8 = 16.402874092129 Root 9 = 16.973761940820 Root 10 = 17.262514942422 Norms of the Right Residuals Root I= 1 Norm= 6.76D-05 Max= 1.07D-05 Root I= 2 Norm= 6.14D-04 Max= 1.08D-04 Root I= 3 Norm= 2.73D-04 Max= 4.45D-05 Root I= 4 Norm= 1.83D-03 Max= 2.54D-04 Root I= 5 Norm= 8.34D-04 Max= 1.47D-04 Root I= 6 Norm= 8.37D-04 Max= 1.53D-04 Root I= 7 Norm= 1.24D-04 Max= 1.67D-05 Root I= 8 Norm= 1.24D-04 Max= 1.66D-05 Root I= 9 Norm= 2.16D-03 Max= 3.79D-04 Root I= 10 Norm= 5.80D-04 Max= 1.04D-04 New vectors created: 10 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 70, NNew= 10 Right eigenvalues (eV) at iteration 7 Root 1 = 8.160276250501 Root 2 = 8.340613002769 Root 3 = 12.908644459418 Root 4 = 13.128343562478 Root 5 = 16.251016008438 Root 6 = 16.251016008438 Root 7 = 16.402904590229 Root 8 = 16.402904590229 Root 9 = 16.972812813606 Root 10 = 17.262580855117 Norms of the Right Residuals Root I= 1 Norm= 6.79D-06 Max= 9.88D-07 Root I= 2 Norm= 6.37D-05 Max= 1.37D-05 Root I= 3 Norm= 3.12D-05 Max= 5.61D-06 Root I= 4 Norm= 2.35D-04 Max= 5.93D-05 Root I= 5 Norm= 7.79D-05 Max= 1.09D-05 Root I= 6 Norm= 7.21D-05 Max= 1.01D-05 Root I= 7 Norm= 1.88D-05 Max= 3.82D-06 Root I= 8 Norm= 1.88D-05 Max= 3.88D-06 Root I= 9 Norm= 4.69D-04 Max= 1.14D-04 Root I= 10 Norm= 7.50D-05 Max= 1.25D-05 New vectors created: 9 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 89, NOld= 80, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 8.160276237147 Root 2 = 8.340612749255 Root 3 = 12.908643406283 Root 4 = 13.128350957820 Root 5 = 16.251011235659 Root 6 = 16.251011235659 Root 7 = 16.402906923924 Root 8 = 16.402906924067 Root 9 = 16.972698254406 Root 10 = 17.262579250103 Norms of the Right Residuals Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 Root I= 2 Norm= 8.78D-06 Max= 1.92D-06 Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 Root I= 4 Norm= 3.75D-05 Max= 6.85D-06 Root I= 5 Norm= 1.29D-05 Max= 2.44D-06 Root I= 6 Norm= 1.30D-05 Max= 1.90D-06 Root I= 7 Norm= 4.03D-06 Max= 7.48D-07 Root I= 8 Norm= 4.03D-06 Max= 7.55D-07 Root I= 9 Norm= 7.79D-05 Max= 1.95D-05 Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 95, NOld= 89, NNew= 6 Right eigenvalues (eV) at iteration 9 Root 1 = 8.160276237147 Root 2 = 8.340613251541 Root 3 = 12.908643406283 Root 4 = 13.128356326621 Root 5 = 16.251012059910 Root 6 = 16.251012060259 Root 7 = 16.402907528032 Root 8 = 16.402907528389 Root 9 = 16.972693351945 Root 10 = 17.262579250103 Norms of the Right Residuals Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 Root I= 2 Norm= 2.29D-06 Max= 4.88D-07 Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 Root I= 4 Norm= 6.80D-06 Max= 1.10D-06 Root I= 5 Norm= 3.60D-06 Max= 5.10D-07 Root I= 6 Norm= 3.60D-06 Max= 5.43D-07 Root I= 7 Norm= 8.43D-07 Max= 1.34D-07 Root I= 8 Norm= 8.33D-07 Max= 1.40D-07 Root I= 9 Norm= 1.67D-05 Max= 3.72D-06 Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 101, NOld= 95, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 8.160276237147 Root 2 = 8.340613257000 Root 3 = 12.908643406283 Root 4 = 13.128357178095 Root 5 = 16.251012409528 Root 6 = 16.251012412087 Root 7 = 16.402907458748 Root 8 = 16.402907461513 Root 9 = 16.972692105416 Root 10 = 17.262579250103 Norms of the Right Residuals Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 Root I= 2 Norm= 1.99D-06 Max= 3.84D-07 Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 Root I= 4 Norm= 1.09D-06 Max= 1.99D-07 Root I= 5 Norm= 5.47D-07 Max= 1.36D-07 Root I= 6 Norm= 5.29D-07 Max= 1.30D-07 Root I= 7 Norm= 1.48D-07 Max= 2.24D-08 Root I= 8 Norm= 2.42D-07 Max= 3.20D-08 Root I= 9 Norm= 2.68D-06 Max= 4.51D-07 Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 105, NOld= 101, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.160276237147 Root 2 = 8.340613257000 Root 3 = 12.908643406283 Root 4 = 13.128357178095 Root 5 = 16.251012487160 Root 6 = 16.251012487160 Root 7 = 16.402907454996 Root 8 = 16.402907454996 Root 9 = 16.972692105416 Root 10 = 17.262579250103 Norms of the Right Residuals Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 Root I= 2 Norm= 1.99D-06 Max= 3.84D-07 Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 Root I= 4 Norm= 1.09D-06 Max= 1.99D-07 Root I= 5 Norm= 1.76D-07 Max= 3.02D-08 Root I= 6 Norm= 1.59D-07 Max= 1.96D-08 Root I= 7 Norm= 1.45D-07 Max= 2.30D-08 Root I= 8 Norm= 1.07D-07 Max= 1.77D-08 Root I= 9 Norm= 2.68D-06 Max= 4.51D-07 Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 105, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 8.160276237147 Root 2 = 8.340613257000 Root 3 = 12.908643406283 Root 4 = 13.128357178095 Root 5 = 16.251012502291 Root 6 = 16.251012502291 Root 7 = 16.402907453276 Root 8 = 16.402907455594 Root 9 = 16.972692105416 Root 10 = 17.262579250103 Norms of the Right Residuals Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 Root I= 2 Norm= 1.99D-06 Max= 3.84D-07 Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 Root I= 4 Norm= 1.09D-06 Max= 1.99D-07 Root I= 5 Norm= 1.54D-07 Max= 2.61D-08 Root I= 6 Norm= 1.42D-07 Max= 2.17D-08 Root I= 7 Norm= 1.28D-07 Max= 2.07D-08 Root I= 8 Norm= 1.64D-07 Max= 2.74D-08 Root I= 9 Norm= 2.68D-06 Max= 4.51D-07 Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 108, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 8.160276237147 Root 2 = 8.340613257000 Root 3 = 12.908643406283 Root 4 = 13.128357178095 Root 5 = 16.251012503514 Root 6 = 16.251012503514 Root 7 = 16.402907453244 Root 8 = 16.402907454641 Root 9 = 16.972692105416 Root 10 = 17.262579250103 Norms of the Right Residuals Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 Root I= 2 Norm= 1.99D-06 Max= 3.84D-07 Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 Root I= 4 Norm= 1.09D-06 Max= 1.99D-07 Root I= 5 Norm= 1.52D-07 Max= 1.99D-08 Root I= 6 Norm= 1.41D-07 Max= 2.56D-08 Root I= 7 Norm= 1.42D-07 Max= 2.45D-08 Root I= 8 Norm= 1.68D-07 Max= 2.94D-08 Root I= 9 Norm= 2.68D-06 Max= 4.51D-07 Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 113, NOld= 111, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 8.160276237147 Root 2 = 8.340613257000 Root 3 = 12.908643406283 Root 4 = 13.128357178095 Root 5 = 16.251012503789 Root 6 = 16.251012503789 Root 7 = 16.402907452995 Root 8 = 16.402907454445 Root 9 = 16.972692105416 Root 10 = 17.262579250103 Norms of the Right Residuals Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 Root I= 2 Norm= 1.99D-06 Max= 3.84D-07 Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 Root I= 4 Norm= 1.09D-06 Max= 1.99D-07 Root I= 5 Norm= 1.47D-07 Max= 2.86D-08 Root I= 6 Norm= 1.59D-07 Max= 2.02D-08 Root I= 7 Norm= 1.28D-07 Max= 2.25D-08 Root I= 8 Norm= 1.49D-07 Max= 2.68D-08 Root I= 9 Norm= 2.68D-06 Max= 4.51D-07 Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 113, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 8.160276237147 Root 2 = 8.340613257000 Root 3 = 12.908643406283 Root 4 = 13.128357178095 Root 5 = 16.251012503889 Root 6 = 16.251012504387 Root 7 = 16.402907452995 Root 8 = 16.402907454445 Root 9 = 16.972692105416 Root 10 = 17.262579250103 Norms of the Right Residuals Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 Root I= 2 Norm= 1.99D-06 Max= 3.84D-07 Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 Root I= 4 Norm= 1.09D-06 Max= 1.99D-07 Root I= 5 Norm= 1.91D-07 Max= 3.45D-08 Root I= 6 Norm= 1.96D-07 Max= 3.87D-08 Root I= 7 Norm= 1.28D-07 Max= 2.25D-08 Root I= 8 Norm= 1.49D-07 Max= 2.68D-08 Root I= 9 Norm= 2.68D-06 Max= 4.51D-07 Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 115, NNew= 2 Right eigenvalues (eV) at iteration 16 Root 1 = 8.160276237147 Root 2 = 8.340613257000 Root 3 = 12.908643406283 Root 4 = 13.128357178095 Root 5 = 16.251012504740 Root 6 = 16.251012504740 Root 7 = 16.402907452995 Root 8 = 16.402907454445 Root 9 = 16.972692105416 Root 10 = 17.262579250103 Norms of the Right Residuals Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 Root I= 2 Norm= 1.99D-06 Max= 3.84D-07 Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 Root I= 4 Norm= 1.09D-06 Max= 1.99D-07 Root I= 5 Norm= 1.34D-07 Max= 1.89D-08 Root I= 6 Norm= 1.12D-07 Max= 1.47D-08 Root I= 7 Norm= 1.28D-07 Max= 2.25D-08 Root I= 8 Norm= 1.49D-07 Max= 2.68D-08 Root I= 9 Norm= 2.68D-06 Max= 4.51D-07 Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.299884646771 8.160276237147 151.936262865216 2 0.306511910595 8.340613257000 148.651164754508 3 0.474383936975 12.908643406283 96.047418492985 4 0.482458269870 13.128357178095 94.439986557397 5 0.597213746572 16.251012504740 76.293207888330 6 0.597213746572 16.251012504740 76.293207888330 7 0.602795783452 16.402907452995 75.586714061086 8 0.602795783505 16.402907454445 75.586714054406 9 0.623734985050 16.972692105416 73.049217396949 10 0.634388142059 17.262579250103 71.822516059561 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.1603 eV 151.94 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.655749 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.655749 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.178159 1 1 1 1 2 1 5 1 0.161027 1 1 1 1 3 1 2 1 0.178159 1 1 1 1 5 1 2 1 0.161027 ---------------------------------------------- Excited State 2: Singlet-A 8.3406 eV 148.65 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.190577 1 1 5 1 -0.118545 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.190577 1 1 5 1 -0.118545 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.932415 ---------------------------------------------- Excited State 3: Singlet-A 12.9086 eV 96.05 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.530282 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.530282 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.442879 1 1 1 1 3 1 2 1 -0.442879 ---------------------------------------------- Excited State 4: Singlet-A 13.1284 eV 94.44 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.513867 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.513867 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.254857 1 1 1 1 2 1 4 1 0.416781 1 1 1 1 4 1 2 1 0.416781 1 1 1 1 4 1 4 1 0.183114 ---------------------------------------------- Excited State 5: Singlet-A 16.2510 eV 76.29 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.193668 1 1 9 1 -0.435009 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.193668 1 1 9 1 -0.435009 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.185796 1 1 1 1 2 1 7 1 0.477610 1 1 1 1 6 1 2 1 -0.185796 1 1 1 1 7 1 2 1 0.477610 ---------------------------------------------- Excited State 6: Singlet-A 16.2510 eV 76.29 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.416990 1 1 9 1 -0.229911 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.416990 1 1 9 1 -0.229911 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.460106 1 1 1 1 2 1 7 1 0.225686 1 1 1 1 6 1 2 1 0.460106 1 1 1 1 7 1 2 1 0.225686 ---------------------------------------------- Excited State 7: Singlet-A 16.4029 eV 75.59 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.423650 1 1 7 1 -0.390163 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.423650 1 1 7 1 -0.390163 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.306739 1 1 1 1 2 1 9 1 0.256487 1 1 1 1 8 1 2 1 -0.306739 1 1 1 1 9 1 2 1 0.256487 ---------------------------------------------- Excited State 8: Singlet-A 16.4029 eV 75.59 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.570231 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.570231 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 -0.398113 1 1 1 1 9 1 2 1 -0.398113 ---------------------------------------------- Excited State 9: Singlet-A 16.9727 eV 73.05 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.635923 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.635923 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.221331 1 1 1 1 2 1 10 1 0.248346 1 1 1 1 10 1 2 1 0.248346 ---------------------------------------------- Excited State 10: Singlet-A 17.2626 eV 71.82 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.120801 1 1 10 1 -0.300826 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.120801 1 1 10 1 -0.300826 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.608033 1 1 1 1 4 1 5 1 0.110167 1 1 1 1 5 1 2 1 0.608033 1 1 1 1 5 1 4 1 0.110167 Total Energy, E(EOM-CCSD) = -0.368981791589 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:00:55 2020, MaxMem= 33554432 cpu: 7.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 44 5.102261 Leave Link 108 at Fri Dec 4 13:00:55 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.700000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.700000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 137.5734157 137.5734157 Leave Link 202 at Fri Dec 4 13:00:56 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1959915587 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:00:56 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.73D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:00:56 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:00:57 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:00:57 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.963150251175146 Leave Link 401 at Fri Dec 4 13:00:58 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071682. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.854237888050168 DIIS: error= 5.73D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.854237888050168 IErMin= 1 ErrMin= 5.73D-04 ErrMax= 5.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 2.47D-06 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.73D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.362 Goal= None Shift= 0.000 RMSDP=5.17D-05 MaxDP=1.21D-03 OVMax= 1.81D-03 Cycle 2 Pass 1 IDiag 1: E=-0.854243691391642 Delta-E= -0.000005803341 Rises=F Damp=F DIIS: error= 8.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.854243691391642 IErMin= 2 ErrMin= 8.29D-05 ErrMax= 8.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-08 BMatP= 2.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D+00 0.117D+01 Coeff: -0.170D+00 0.117D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=3.74D-04 DE=-5.80D-06 OVMax= 4.82D-04 Cycle 3 Pass 1 IDiag 1: E=-0.854243976646806 Delta-E= -0.000000285255 Rises=F Damp=F DIIS: error= 9.01D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.854243976646806 IErMin= 3 ErrMin= 9.01D-06 ErrMax= 9.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 7.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-01-0.241D+00 0.121D+01 Coeff: 0.273D-01-0.241D+00 0.121D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=5.74D-05 DE=-2.85D-07 OVMax= 6.18D-05 Cycle 4 Pass 1 IDiag 1: E=-0.854243980655142 Delta-E= -0.000000004008 Rises=F Damp=F DIIS: error= 5.65D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.854243980655142 IErMin= 4 ErrMin= 5.65D-07 ErrMax= 5.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-12 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-02 0.260D-01-0.169D+00 0.115D+01 Coeff: -0.265D-02 0.260D-01-0.169D+00 0.115D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=3.74D-06 DE=-4.01D-09 OVMax= 2.89D-06 Cycle 5 Pass 1 IDiag 1: E=-0.854243980665884 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.84D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.854243980665884 IErMin= 5 ErrMin= 2.84D-08 ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-15 BMatP= 4.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.281D-02 0.188D-01-0.149D+00 0.113D+01 Coeff: 0.275D-03-0.281D-02 0.188D-01-0.149D+00 0.113D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=6.54D-09 MaxDP=1.03D-07 DE=-1.07D-11 OVMax= 1.34D-07 SCF Done: E(RHF) = -0.854243980666 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.3051 KE= 6.545473228181D-01 PE=-2.066854078597D+00 EE= 3.620712163761D-01 Leave Link 502 at Fri Dec 4 13:00:59 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12399008D+02 Leave Link 801 at Fri Dec 4 13:00:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.545831911006587 Root 2 : 11.727763187936410 Root 3 : 12.361653727767730 Root 4 : 14.414405600026500 Root 5 : 15.722820306356090 Root 6 : 15.722820306356090 Root 7 : 17.164474896959940 Root 8 : 17.164474896960080 Root 9 : 21.438517843635140 Root 10 : 32.308624580179710 Root 11 : 34.671137048012920 Root 12 : 50.104715861847430 Root 13 : 50.104715861847580 Root 14 : 51.011048916853620 Root 15 : 51.415160052637380 Root 16 : 51.808390655319760 Root 17 : 51.808390655320060 Root 18 : 56.447093747255980 Root 19 : 56.447093747255990 Root 20 : 56.589473471868540 Root 21 : 56.675984897070180 Root 22 : 56.675984897070510 Root 23 : 56.727098822493570 Root 24 : 56.727107278721410 Root 25 : 57.337993428290380 Root 26 : 57.337993428290470 Root 27 : 64.011347169583620 Root 28 : 83.163863344672410 Root 29 : 84.399440532511480 Root 30 : 119.491845367295700 Root 31 : 119.491845367295800 Root 32 : 120.769588105117100 Root 33 : 120.769588105119700 Root 34 : 122.273959218686500 Root 35 : 122.612159098118900 Root 36 : 162.837906472119200 Root 37 : 162.837906472119400 Root 38 : 162.840336651911100 Root 39 : 162.841050662769000 Root 40 : 162.841050662769300 Iteration 2 Dimension 64 NMult 40 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 24 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.500872430541201 Root 6 not converged, maximum delta is 0.500872430541201 Root 7 not converged, maximum delta is 0.003573903514954 Root 8 not converged, maximum delta is 0.003573903514953 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.545794099353006 Change is -0.000037811653582 Root 2 : 11.727719409038810 Change is -0.000043778897598 Root 3 : 12.361599373705790 Change is -0.000054354061936 Root 4 : 14.414382648673620 Change is -0.000022951352887 Root 5 : 15.722812090519770 Change is -0.000008215836316 Root 6 : 15.722812090519780 Change is -0.000008215836316 Root 7 : 17.164465905210900 Change is -0.000008991749037 Root 8 : 17.164465905211150 Change is -0.000008991748931 Root 9 : 21.438505154879110 Change is -0.000012688756028 Root 10 : 32.308511000435220 Change is -0.000113579744486 Root 11 : 34.671012499001480 Change is -0.000124549011439 Root 12 : 50.104654529761850 Change is -0.000061332085578 Root 13 : 50.104654529761930 Change is -0.000061332085650 Root 14 : 51.010987618135810 Change is -0.000061298717818 Root 15 : 51.415059865007450 Change is -0.000100187629930 Root 16 : 51.808317350220500 Change is -0.000073305099256 Root 17 : 51.808317350220700 Change is -0.000073305099358 Root 18 : 56.446980289771870 Change is -0.000113457484120 Root 19 : 56.446980289771890 Change is -0.000113457484096 Root 20 : 56.589322132454270 Change is -0.000151339414267 Root 21 : 56.675857930720700 Change is -0.000126966349486 Root 22 : 56.675857930720960 Change is -0.000126966349546 Root 23 : 56.726966653277740 Change is -0.000132169215827 Root 24 : 56.726966659830400 Change is -0.000140618891019 Root 25 : 57.337854280667220 Change is -0.000139147623165 Root 26 : 57.337854280667450 Change is -0.000139147623020 Root 27 : 64.011207470045220 Change is -0.000139699538388 Root 28 : 83.163224091640520 Change is -0.000639253031887 Root 29 : 84.398811492585760 Change is -0.000629039925706 Root 30 : 119.491417636553000 Change is -0.000427730742798 Root 31 : 119.491417636553100 Change is -0.000427730742605 Root 32 : 120.769154702160500 Change is -0.000433402956595 Root 33 : 120.769154702163100 Change is -0.000433402956595 Root 34 : 122.273535241554400 Change is -0.000423977132127 Root 35 : 122.611739523011800 Change is -0.000419575107115 Root 36 : 162.837905407986700 Change is -0.000001064132468 Root 37 : 162.837905407986900 Change is -0.000001064132516 Root 38 : 162.840335479618500 Change is -0.000001172292592 Root 39 : 162.841049762201000 Change is -0.000000900568014 Root 40 : 162.841049762201200 Change is -0.000000900568062 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.6267 13.1526 1.7870 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1475 0.0217 0.0066 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.1954 1.5007 0.0000 2.2904 0.8823 6 1.5007 -0.1954 0.0000 2.2904 0.8823 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.6570 0.4316 0.2267 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1910 0.0365 0.1193 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1560 0.0244 0.0357 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.0753 -0.5782 0.0000 0.3400 0.3923 6 -0.5782 0.0753 0.0000 0.3400 0.3923 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4293 0.1843 0.1560 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.4751 -0.1920 0.0000 6 -0.1920 -1.4751 0.0000 7 -0.3901 1.2561 0.0000 8 1.2561 0.3901 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.9744 0.0000 0.0000 0.0000 2 -0.8491 -0.8491 -0.3622 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.7962 0.0000 0.0000 0.0000 4 0.1112 0.1112 2.7303 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -0.1920 -1.4751 6 0.0000 0.0000 0.0000 0.0000 -1.4751 0.1920 7 0.0000 0.0000 0.0000 0.0000 1.5584 0.4840 8 0.0000 0.0000 0.0000 0.0000 0.4840 -1.5584 9 0.0000 0.0000 -2.1904 0.0000 0.0000 0.0000 10 0.0093 0.0093 0.6991 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -203.8088 203.8097 0.0000 0.0003 6 203.8097 -203.8088 0.0000 0.0003 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6926 0.6926 0.4617 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0230 -0.0230 -0.0153 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.0147 -0.8678 0.0000 0.8825 0.5883 6 -0.8678 -0.0147 0.0000 0.8825 0.5883 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2820 0.2820 0.1880 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.5458 eV 223.56 nm f=1.7870 =0.000 1 -> 2 0.69800 1 -> 4 -0.10983 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.7277 eV 105.72 nm f=0.0000 =0.000 1 -> 3 0.70423 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.3616 eV 100.30 nm f=0.0066 =0.000 1 -> 2 0.10947 1 -> 4 0.69808 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.4144 eV 86.01 nm f=0.0000 =0.000 1 -> 5 0.70414 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.7228 eV 78.86 nm f=0.8823 =0.000 1 -> 6 0.68950 1 -> 7 -0.15665 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.7228 eV 78.86 nm f=0.8823 =0.000 1 -> 6 0.15665 1 -> 7 0.68950 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 17.1645 eV 72.23 nm f=0.0000 =0.000 1 -> 8 0.56386 1 -> 9 0.42658 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 17.1645 eV 72.23 nm f=0.0000 =0.000 1 -> 8 -0.42658 1 -> 9 0.56386 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 21.4385 eV 57.83 nm f=0.2267 =0.000 1 -> 10 0.70580 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.3085 eV 38.38 nm f=0.0000 =0.000 1 -> 11 0.70675 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.333072003192 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:01:02 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12399008D+02 Leave Link 801 at Fri Dec 4 13:01:02 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276033 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1344225328D+00 E2= -0.8050014290D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1065092734D+01 E2 = -0.8050014290D-01 EUMP2 = -0.93474412356453D+00 Leave Link 804 at Fri Dec 4 13:01:03 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.10821033D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.0596696D-01 conv= 1.00D-06. RLE energy= -0.1219202404 E3= -0.38419891D-01 EUMP3= -0.97316401486D+00 E4(DQ)= -0.21865438D-01 UMP4(DQ)= -0.99502945273D+00 E4(SDQ)= -0.28120362D-01 UMP4(SDQ)= -0.10012843767D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.10784973 E(Corr)= -0.96209370591 NORM(A)= 0.11977864D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.7242163D-02 conv= 1.00D-06. RLE energy= -0.1615129990 DE(Corr)= -0.13948958 E(CORR)= -0.99373356209 Delta=-3.16D-02 NORM(A)= 0.13453513D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.8542302D-02 conv= 1.00D-06. RLE energy= -0.1419193358 DE(Corr)= -0.15111715 E(CORR)= -1.0053611325 Delta=-1.16D-02 NORM(A)= 0.12681765D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.6085951D-02 conv= 1.00D-06. RLE energy= -0.1508269596 DE(Corr)= -0.14640064 E(CORR)= -1.0006446224 Delta= 4.72D-03 NORM(A)= 0.13037124D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.1567610D-03 conv= 1.00D-06. RLE energy= -0.1486469304 DE(Corr)= -0.14938583 E(CORR)= -1.0036298108 Delta=-2.99D-03 NORM(A)= 0.12945130D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7397622D-04 conv= 1.00D-06. RLE energy= -0.1486457379 DE(Corr)= -0.14863117 E(CORR)= -1.0028751543 Delta= 7.55D-04 NORM(A)= 0.12945268D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4217026D-05 conv= 1.00D-06. RLE energy= -0.1486412551 DE(Corr)= -0.14864621 E(CORR)= -1.0028901916 Delta=-1.50D-05 NORM(A)= 0.12945056D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2851817D-05 conv= 1.00D-06. RLE energy= -0.1486479801 DE(Corr)= -0.14864506 E(CORR)= -1.0028890413 Delta= 1.15D-06 NORM(A)= 0.12945322D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.3559724D-06 conv= 1.00D-06. RLE energy= -0.1486463839 DE(Corr)= -0.14864709 E(CORR)= -1.0028910657 Delta=-2.02D-06 NORM(A)= 0.12945258D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5253629D-06 conv= 1.00D-06. RLE energy= -0.1486467958 DE(Corr)= -0.14864665 E(CORR)= -1.0028906297 Delta= 4.36D-07 NORM(A)= 0.12945274D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8959268D-07 conv= 1.00D-06. RLE energy= -0.1486467581 DE(Corr)= -0.14864677 E(CORR)= -1.0028907474 Delta=-1.18D-07 NORM(A)= 0.12945272D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5633914D-08 conv= 1.00D-06. RLE energy= -0.1486467547 DE(Corr)= -0.14864675 E(CORR)= -1.0028907354 Delta= 1.20D-08 NORM(A)= 0.12945272D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.7526047D-09 conv= 1.00D-06. RLE energy= -0.1486467536 DE(Corr)= -0.14864675 E(CORR)= -1.0028907343 Delta= 1.09D-09 NORM(A)= 0.12945272D+01 CI/CC converged in 13 iterations to DelEn= 1.09D-09 Conv= 1.00D-08 ErrA1= 7.75D-09 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.123776D+00 ABAB 1 1 2 2 -0.765964D+00 ABAB 1 1 2 4 -0.146985D+00 ABAB 1 1 4 2 -0.146985D+00 Largest amplitude= 7.66D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.797442436324 Root 2 = 15.502310512320 Root 3 = 16.539282228389 Root 4 = 18.241901681212 Root 5 = 19.583494548980 Root 6 = 19.583494548980 Root 7 = 21.083192013327 Root 8 = 21.083192013327 Root 9 = 25.409722897869 Root 10 = 36.396297823252 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.39D-01 Max= 9.19D-02 Root I= 2 Norm= 4.33D-01 Max= 1.59D-01 Root I= 3 Norm= 4.73D-01 Max= 1.35D-01 Root I= 4 Norm= 3.45D-01 Max= 1.38D-01 Root I= 5 Norm= 3.70D-01 Max= 1.44D-01 Root I= 6 Norm= 3.70D-01 Max= 1.71D-01 Root I= 7 Norm= 3.65D-01 Max= 1.56D-01 Root I= 8 Norm= 3.65D-01 Max= 1.57D-01 Root I= 9 Norm= 3.93D-01 Max= 1.53D-01 Root I= 10 Norm= 5.57D-01 Max= 1.82D-01 Root I= 11 Norm= 8.69D-01 Max= 7.51D-01 Root I= 12 Norm= 8.69D-01 Max= 7.56D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 8.306751092226 Root 2 = 9.587763410512 Root 3 = 13.349777122791 Root 4 = 14.875707165120 Root 5 = 16.653346902602 Root 6 = 16.653346902602 Root 7 = 16.825678174253 Root 8 = 16.825678174254 Root 9 = 17.271248886108 Root 10 = 17.494868690265 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.59D-01 Max= 3.83D-02 Root I= 2 Norm= 2.34D-01 Max= 7.08D-02 Root I= 3 Norm= 2.26D-01 Max= 6.45D-02 Root I= 4 Norm= 3.40D-01 Max= 9.28D-02 Root I= 5 Norm= 1.01D-01 Max= 5.54D-02 Root I= 6 Norm= 1.01D-01 Max= 5.52D-02 Root I= 7 Norm= 2.55D-01 Max= 5.03D-02 Root I= 8 Norm= 2.57D-01 Max= 4.93D-02 Root I= 9 Norm= 2.13D-01 Max= 4.68D-02 Root I= 10 Norm= 1.61D-01 Max= 3.86D-02 Root I= 11 Norm= 6.41D-01 Max= 3.63D-01 Root I= 12 Norm= 6.41D-01 Max= 3.27D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 8.211596245623 Root 2 = 8.541071653059 Root 3 = 12.932600904489 Root 4 = 13.345601100270 Root 5 = 16.287748559467 Root 6 = 16.287748559467 Root 7 = 16.429764337218 Root 8 = 16.429764337218 Root 9 = 16.915883320863 Root 10 = 17.141109405855 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.07D-02 Max= 6.42D-03 Root I= 2 Norm= 1.20D-01 Max= 1.96D-02 Root I= 3 Norm= 5.65D-02 Max= 1.15D-02 Root I= 4 Norm= 1.58D-01 Max= 3.15D-02 Root I= 5 Norm= 5.41D-02 Max= 1.02D-02 Root I= 6 Norm= 5.41D-02 Max= 1.02D-02 Root I= 7 Norm= 3.16D-02 Max= 9.61D-03 Root I= 8 Norm= 3.16D-02 Max= 1.04D-02 Root I= 9 Norm= 8.15D-02 Max= 1.23D-02 Root I= 10 Norm= 4.30D-02 Max= 7.41D-03 Root I= 11 Norm= 7.22D-01 Max= 4.54D-01 Root I= 12 Norm= 7.22D-01 Max= 4.61D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 8.210452593307 Root 2 = 8.382972813519 Root 3 = 12.919926143911 Root 4 = 13.158342529226 Root 5 = 16.256157272772 Root 6 = 16.256157272772 Root 7 = 16.410884135847 Root 8 = 16.410884135847 Root 9 = 16.887939807817 Root 10 = 17.116216993642 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.14D-03 Max= 9.53D-04 Root I= 2 Norm= 2.07D-02 Max= 3.10D-03 Root I= 3 Norm= 1.03D-02 Max= 2.13D-03 Root I= 4 Norm= 3.51D-02 Max= 5.83D-03 Root I= 5 Norm= 1.59D-02 Max= 3.35D-03 Root I= 6 Norm= 1.59D-02 Max= 3.33D-03 Root I= 7 Norm= 6.68D-03 Max= 1.65D-03 Root I= 8 Norm= 6.68D-03 Max= 1.48D-03 Root I= 9 Norm= 1.79D-02 Max= 3.51D-03 Root I= 10 Norm= 1.37D-02 Max= 2.11D-03 Root I= 11 Norm= 6.49D-01 Max= 4.49D-01 Root I= 12 Norm= 6.49D-01 Max= 4.27D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 8.210533064783 Root 2 = 8.369477250283 Root 3 = 12.915428118197 Root 4 = 13.128876065291 Root 5 = 16.242157756124 Root 6 = 16.242157756124 Root 7 = 16.406954221151 Root 8 = 16.406954221151 Root 9 = 16.880527463116 Root 10 = 17.110141792044 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.58D-04 Max= 8.85D-05 Root I= 2 Norm= 3.90D-03 Max= 7.18D-04 Root I= 3 Norm= 1.66D-03 Max= 3.54D-04 Root I= 4 Norm= 8.30D-03 Max= 1.57D-03 Root I= 5 Norm= 3.31D-03 Max= 5.43D-04 Root I= 6 Norm= 3.15D-03 Max= 5.23D-04 Root I= 7 Norm= 1.22D-03 Max= 3.56D-04 Root I= 8 Norm= 1.22D-03 Max= 2.60D-04 Root I= 9 Norm= 5.07D-03 Max= 1.03D-03 Root I= 10 Norm= 3.01D-03 Max= 5.82D-04 Root I= 11 Norm= 7.13D-01 Max= 4.95D-01 Root I= 12 Norm= 7.13D-01 Max= 3.69D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 8.210534373180 Root 2 = 8.367769222064 Root 3 = 12.914772749474 Root 4 = 13.125344234573 Root 5 = 16.241278334793 Root 6 = 16.241278334801 Root 7 = 16.406749799736 Root 8 = 16.406749799736 Root 9 = 16.875510744615 Root 10 = 17.110331147133 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.72D-05 Max= 1.08D-05 Root I= 2 Norm= 6.17D-04 Max= 9.75D-05 Root I= 3 Norm= 2.60D-04 Max= 3.31D-05 Root I= 4 Norm= 1.53D-03 Max= 2.35D-04 Root I= 5 Norm= 7.05D-04 Max= 1.17D-04 Root I= 6 Norm= 7.06D-04 Max= 1.28D-04 Root I= 7 Norm= 1.43D-04 Max= 1.72D-05 Root I= 8 Norm= 1.43D-04 Max= 2.27D-05 Root I= 9 Norm= 1.35D-03 Max= 3.04D-04 Root I= 10 Norm= 5.55D-04 Max= 8.49D-05 Root I= 11 Norm= 7.27D-01 Max= 3.79D-01 Root I= 12 Norm= 7.27D-01 Max= 5.05D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 8.210534779472 Root 2 = 8.367727623070 Root 3 = 12.914726456287 Root 4 = 13.125068409264 Root 5 = 16.241197296333 Root 6 = 16.241197296333 Root 7 = 16.406784457976 Root 8 = 16.406784457976 Root 9 = 16.875120007358 Root 10 = 17.110426062351 Norms of the Right Residuals Root I= 1 Norm= 6.62D-06 Max= 8.80D-07 Root I= 2 Norm= 5.66D-05 Max= 1.09D-05 Root I= 3 Norm= 2.95D-05 Max= 5.54D-06 Root I= 4 Norm= 1.55D-04 Max= 3.43D-05 Root I= 5 Norm= 7.18D-05 Max= 1.04D-05 Root I= 6 Norm= 7.18D-05 Max= 1.04D-05 Root I= 7 Norm= 1.60D-05 Max= 3.34D-06 Root I= 8 Norm= 1.60D-05 Max= 3.46D-06 Root I= 9 Norm= 1.78D-04 Max= 5.37D-05 Root I= 10 Norm= 6.76D-05 Max= 1.12D-05 New vectors created: 9 Right Eigenvector. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 91, NOld= 82, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 8.210534799087 Root 2 = 8.367731088567 Root 3 = 12.914726213550 Root 4 = 13.125058054582 Root 5 = 16.241192625200 Root 6 = 16.241192625273 Root 7 = 16.406785615333 Root 8 = 16.406785615333 Root 9 = 16.875121533150 Root 10 = 17.110425675780 Norms of the Right Residuals Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 Root I= 2 Norm= 7.95D-06 Max= 1.42D-06 Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 Root I= 4 Norm= 2.70D-05 Max= 4.37D-06 Root I= 5 Norm= 1.14D-05 Max= 2.04D-06 Root I= 6 Norm= 1.14D-05 Max= 1.75D-06 Root I= 7 Norm= 2.69D-06 Max= 5.00D-07 Root I= 8 Norm= 2.69D-06 Max= 3.96D-07 Root I= 9 Norm= 3.57D-05 Max= 5.98D-06 Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 New vectors created: 7 Right Eigenvector. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 98, NOld= 91, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 8.210534799087 Root 2 = 8.367731970579 Root 3 = 12.914726213550 Root 4 = 13.125057929888 Root 5 = 16.241193290222 Root 6 = 16.241193290458 Root 7 = 16.406785595558 Root 8 = 16.406785595558 Root 9 = 16.875124389692 Root 10 = 17.110425675780 Norms of the Right Residuals Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 Root I= 2 Norm= 9.46D-07 Max= 2.34D-07 Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 Root I= 4 Norm= 4.26D-06 Max= 9.89D-07 Root I= 5 Norm= 2.86D-06 Max= 4.47D-07 Root I= 6 Norm= 2.86D-06 Max= 3.85D-07 Root I= 7 Norm= 3.47D-07 Max= 6.56D-08 Root I= 8 Norm= 3.74D-07 Max= 5.68D-08 Root I= 9 Norm= 7.15D-06 Max= 1.91D-06 Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 103, NOld= 98, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 8.210534799087 Root 2 = 8.367731987105 Root 3 = 12.914726213550 Root 4 = 13.125058379773 Root 5 = 16.241193596670 Root 6 = 16.241193598203 Root 7 = 16.406785570542 Root 8 = 16.406785571266 Root 9 = 16.875124226727 Root 10 = 17.110425675780 Norms of the Right Residuals Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 Root I= 2 Norm= 5.33D-07 Max= 1.65D-07 Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 Root I= 4 Norm= 2.19D-06 Max= 7.06D-07 Root I= 5 Norm= 5.07D-07 Max= 1.25D-07 Root I= 6 Norm= 4.90D-07 Max= 1.27D-07 Root I= 7 Norm= 1.54D-07 Max= 2.09D-08 Root I= 8 Norm= 1.58D-07 Max= 1.94D-08 Root I= 9 Norm= 1.22D-06 Max= 3.95D-07 Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 107, NOld= 103, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.210534799087 Root 2 = 8.367731987105 Root 3 = 12.914726213551 Root 4 = 13.125058379773 Root 5 = 16.241193663760 Root 6 = 16.241193664205 Root 7 = 16.406785564338 Root 8 = 16.406785567468 Root 9 = 16.875124226727 Root 10 = 17.110425675780 Norms of the Right Residuals Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 Root I= 2 Norm= 5.33D-07 Max= 1.65D-07 Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 Root I= 4 Norm= 2.19D-06 Max= 7.06D-07 Root I= 5 Norm= 3.28D-07 Max= 5.70D-08 Root I= 6 Norm= 3.20D-07 Max= 5.86D-08 Root I= 7 Norm= 1.47D-07 Max= 2.04D-08 Root I= 8 Norm= 1.48D-07 Max= 2.75D-08 Root I= 9 Norm= 1.22D-06 Max= 3.95D-07 Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 107, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 8.210534799087 Root 2 = 8.367731987105 Root 3 = 12.914726213550 Root 4 = 13.125058379773 Root 5 = 16.241193671240 Root 6 = 16.241193680121 Root 7 = 16.406785564627 Root 8 = 16.406785564627 Root 9 = 16.875124226727 Root 10 = 17.110425675780 Norms of the Right Residuals Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 Root I= 2 Norm= 5.33D-07 Max= 1.65D-07 Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 Root I= 4 Norm= 2.19D-06 Max= 7.06D-07 Root I= 5 Norm= 1.84D-07 Max= 3.25D-08 Root I= 6 Norm= 7.70D-08 Max= 1.10D-08 Root I= 7 Norm= 1.36D-07 Max= 2.19D-08 Root I= 8 Norm= 1.39D-07 Max= 2.58D-08 Root I= 9 Norm= 1.22D-06 Max= 3.95D-07 Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 111, NNew= 1 Right eigenvalues (eV) at iteration 13 Root 1 = 8.210534799087 Root 2 = 8.367731987105 Root 3 = 12.914726213550 Root 4 = 13.125058379773 Root 5 = 16.241193677026 Root 6 = 16.241193679981 Root 7 = 16.406785564627 Root 8 = 16.406785564627 Root 9 = 16.875124226727 Root 10 = 17.110425675780 Norms of the Right Residuals Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 Root I= 2 Norm= 5.33D-07 Max= 1.65D-07 Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 Root I= 4 Norm= 2.19D-06 Max= 7.06D-07 Root I= 5 Norm= 1.26D-07 Max= 1.95D-08 Root I= 6 Norm= 8.22D-08 Max= 1.21D-08 Root I= 7 Norm= 1.40D-07 Max= 2.65D-08 Root I= 8 Norm= 1.34D-07 Max= 1.80D-08 Root I= 9 Norm= 1.22D-06 Max= 3.95D-07 Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 113, NOld= 112, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 8.210534799087 Root 2 = 8.367731987105 Root 3 = 12.914726213550 Root 4 = 13.125058379773 Root 5 = 16.241193679517 Root 6 = 16.241193679517 Root 7 = 16.406785564627 Root 8 = 16.406785564627 Root 9 = 16.875124226727 Root 10 = 17.110425675780 Norms of the Right Residuals Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 Root I= 2 Norm= 5.33D-07 Max= 1.65D-07 Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 Root I= 4 Norm= 2.19D-06 Max= 7.06D-07 Root I= 5 Norm= 1.88D-07 Max= 2.58D-08 Root I= 6 Norm= 2.02D-07 Max= 2.92D-08 Root I= 7 Norm= 1.33D-07 Max= 2.06D-08 Root I= 8 Norm= 1.29D-07 Max= 2.21D-08 Root I= 9 Norm= 1.22D-06 Max= 3.95D-07 Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 113, NNew= 3 Right eigenvalues (eV) at iteration 15 Root 1 = 8.210534799087 Root 2 = 8.367731987105 Root 3 = 12.914726213550 Root 4 = 13.125058379773 Root 5 = 16.241193679515 Root 6 = 16.241193680914 Root 7 = 16.406785564885 Root 8 = 16.406785564885 Root 9 = 16.875124226727 Root 10 = 17.110425675780 Norms of the Right Residuals Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 Root I= 2 Norm= 5.33D-07 Max= 1.65D-07 Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 Root I= 4 Norm= 2.19D-06 Max= 7.06D-07 Root I= 5 Norm= 1.15D-07 Max= 2.43D-08 Root I= 6 Norm= 8.20D-08 Max= 1.39D-08 Root I= 7 Norm= 1.34D-07 Max= 2.57D-08 Root I= 8 Norm= 1.36D-07 Max= 2.22D-08 Root I= 9 Norm= 1.22D-06 Max= 3.95D-07 Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 116, NNew= 2 Right eigenvalues (eV) at iteration 16 Root 1 = 8.210534799087 Root 2 = 8.367731987105 Root 3 = 12.914726213550 Root 4 = 13.125058379773 Root 5 = 16.241193679175 Root 6 = 16.241193680821 Root 7 = 16.406785564873 Root 8 = 16.406785564873 Root 9 = 16.875124226727 Root 10 = 17.110425675780 Norms of the Right Residuals Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 Root I= 2 Norm= 5.33D-07 Max= 1.65D-07 Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 Root I= 4 Norm= 2.19D-06 Max= 7.06D-07 Root I= 5 Norm= 1.11D-07 Max= 2.45D-08 Root I= 6 Norm= 8.01D-08 Max= 1.36D-08 Root I= 7 Norm= 1.34D-07 Max= 2.61D-08 Root I= 8 Norm= 1.32D-07 Max= 2.19D-08 Root I= 9 Norm= 1.22D-06 Max= 3.95D-07 Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.301731615018 8.210534799087 151.006226239718 2 0.307508505632 8.367731987105 148.169405680142 3 0.474607476039 12.914726213550 96.002180372910 4 0.482337041257 13.125058379773 94.463722716139 5 0.596852911357 16.241193679175 76.339331942686 6 0.596852911417 16.241193680821 76.339331934948 7 0.602938301447 16.406785564873 75.568847445323 8 0.602938301447 16.406785564873 75.568847445323 9 0.620149431328 16.875124226727 73.471570268877 10 0.628796600846 17.110425675780 72.461194064564 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.2105 eV 151.01 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.654067 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.654067 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.188175 1 1 1 1 2 1 5 1 -0.156643 1 1 1 1 3 1 2 1 -0.188175 1 1 1 1 5 1 2 1 -0.156643 ---------------------------------------------- Excited State 2: Singlet-A 8.3677 eV 148.17 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.194016 1 1 5 1 0.113370 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.194016 1 1 5 1 0.113370 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.932933 ---------------------------------------------- Excited State 3: Singlet-A 12.9147 eV 96.00 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.529934 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.529934 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.442003 1 1 1 1 3 1 2 1 -0.442003 ---------------------------------------------- Excited State 4: Singlet-A 13.1251 eV 94.46 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.507837 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.507837 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.254091 1 1 1 1 2 1 4 1 -0.423858 1 1 1 1 4 1 2 1 -0.423858 1 1 1 1 4 1 4 1 -0.182463 ---------------------------------------------- Excited State 5: Singlet-A 16.2412 eV 76.34 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 -0.478266 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 -0.478266 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.134656 1 1 1 1 2 1 7 1 0.492761 1 1 1 1 6 1 2 1 -0.134656 1 1 1 1 7 1 2 1 0.492761 ---------------------------------------------- Excited State 6: Singlet-A 16.2412 eV 76.34 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.423985 1 1 9 1 -0.221305 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.423985 1 1 9 1 -0.221305 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.499398 1 1 1 1 2 1 7 1 0.107457 1 1 1 1 6 1 2 1 -0.499398 1 1 1 1 7 1 2 1 0.107457 ---------------------------------------------- Excited State 7: Singlet-A 16.4068 eV 75.57 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.480678 1 1 7 1 0.306854 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.480678 1 1 7 1 0.306854 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.389816 1 1 1 1 2 1 9 1 -0.120173 1 1 1 1 8 1 2 1 -0.389816 1 1 1 1 9 1 2 1 -0.120173 ---------------------------------------------- Excited State 8: Singlet-A 16.4068 eV 75.57 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.456619 1 1 7 1 0.341629 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.456619 1 1 7 1 0.341629 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.249890 1 1 1 1 2 1 9 1 -0.322417 1 1 1 1 8 1 2 1 0.249890 1 1 1 1 9 1 2 1 -0.322417 ---------------------------------------------- Excited State 9: Singlet-A 16.8751 eV 73.47 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.631165 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.631165 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.221548 1 1 1 1 2 1 10 1 -0.255780 1 1 1 1 10 1 2 1 -0.255780 ---------------------------------------------- Excited State 10: Singlet-A 17.1104 eV 72.46 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.124096 1 1 10 1 -0.305743 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.124096 1 1 10 1 -0.305743 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.605430 1 1 1 1 4 1 5 1 0.105667 1 1 1 1 5 1 2 1 0.605430 1 1 1 1 5 1 4 1 0.105667 Total Energy, E(EOM-CCSD) = -0.374094133473 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 7.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 45 5.196747 Leave Link 108 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.750000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.750000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 132.6162249 132.6162249 Leave Link 202 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1924280759 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.74D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.960873975037212 Leave Link 401 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071682. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.850447150237821 DIIS: error= 5.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.850447150237821 IErMin= 1 ErrMin= 5.30D-04 ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 2.21D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.342 Goal= None Shift= 0.000 RMSDP=5.10D-05 MaxDP=1.19D-03 OVMax= 1.73D-03 Cycle 2 Pass 1 IDiag 1: E=-0.850452404226111 Delta-E= -0.000005253988 Rises=F Damp=F DIIS: error= 7.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.850452404226111 IErMin= 2 ErrMin= 7.59D-05 ErrMax= 7.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-08 BMatP= 2.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D+00 0.117D+01 Coeff: -0.170D+00 0.117D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=3.64D-04 DE=-5.25D-06 OVMax= 4.60D-04 Cycle 3 Pass 1 IDiag 1: E=-0.850452662513981 Delta-E= -0.000000258288 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.850452662513981 IErMin= 3 ErrMin= 8.32D-06 ErrMax= 8.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-10 BMatP= 7.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-01-0.239D+00 0.121D+01 Coeff: 0.269D-01-0.239D+00 0.121D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=5.41D-05 DE=-2.58D-07 OVMax= 5.84D-05 Cycle 4 Pass 1 IDiag 1: E=-0.850452666080304 Delta-E= -0.000000003566 Rises=F Damp=F DIIS: error= 5.04D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.850452666080304 IErMin= 4 ErrMin= 5.04D-07 ErrMax= 5.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-12 BMatP= 9.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-02 0.257D-01-0.166D+00 0.114D+01 Coeff: -0.260D-02 0.257D-01-0.166D+00 0.114D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=3.39D-06 DE=-3.57D-09 OVMax= 2.66D-06 Cycle 5 Pass 1 IDiag 1: E=-0.850452666089467 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.83D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.850452666089467 IErMin= 5 ErrMin= 2.83D-08 ErrMax= 2.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-15 BMatP= 3.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.290D-02 0.194D-01-0.155D+00 0.114D+01 Coeff: 0.283D-03-0.290D-02 0.194D-01-0.155D+00 0.114D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=6.44D-09 MaxDP=9.46D-08 DE=-9.16D-12 OVMax= 1.35D-07 SCF Done: E(RHF) = -0.850452666089 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.2977 KE= 6.553781039105D-01 PE=-2.057759587158D+00 EE= 3.595007413073D-01 Leave Link 502 at Fri Dec 4 13:01:59 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12384312D+02 Leave Link 801 at Fri Dec 4 13:01:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.507033041023101 Root 2 : 11.680417284197250 Root 3 : 12.319485610547640 Root 4 : 14.345657920082120 Root 5 : 15.744430404104380 Root 6 : 15.744430404104480 Root 7 : 17.065389524640170 Root 8 : 17.065389524640250 Root 9 : 21.182643722658050 Root 10 : 32.319894075020490 Root 11 : 34.594464067779590 Root 12 : 50.109064472505100 Root 13 : 50.109064472506140 Root 14 : 50.626882510424810 Root 15 : 51.631311115473280 Root 16 : 51.783436090403680 Root 17 : 51.783436090404560 Root 18 : 56.466681369240120 Root 19 : 56.466681369240130 Root 20 : 56.651496641943770 Root 21 : 56.651506086611910 Root 22 : 56.655225206446260 Root 23 : 56.688351191087920 Root 24 : 56.688351191087920 Root 25 : 57.160618301774090 Root 26 : 57.160618301774100 Root 27 : 63.256736879502870 Root 28 : 82.950955724239560 Root 29 : 84.406186257075670 Root 30 : 119.432979564416800 Root 31 : 119.432979564421600 Root 32 : 120.735701462176000 Root 33 : 120.735701462179000 Root 34 : 122.195070881893000 Root 35 : 122.404711090680300 Root 36 : 162.806769769426800 Root 37 : 162.806769769427700 Root 38 : 162.809907498988800 Root 39 : 162.809907498989400 Root 40 : 162.811405509972000 Iteration 2 Dimension 62 NMult 40 NNew 22 CISAX will form 22 AO SS matrices at one time. NMat= 22 NSing= 22 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.156553086720737 Root 6 not converged, maximum delta is 0.156553086720737 Root 7 not converged, maximum delta is 0.433541283449155 Root 8 not converged, maximum delta is 0.433541283449155 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.506995564729011 Change is -0.000037476294090 Root 2 : 11.680373081710630 Change is -0.000044202486618 Root 3 : 12.319431574088370 Change is -0.000054036459270 Root 4 : 14.345636947176980 Change is -0.000020972905143 Root 5 : 15.744422510255920 Change is -0.000007893848463 Root 6 : 15.744422510255960 Change is -0.000007893848514 Root 7 : 17.065380835437790 Change is -0.000008689202380 Root 8 : 17.065380835437850 Change is -0.000008689202395 Root 9 : 21.182630992859770 Change is -0.000012729798273 Root 10 : 32.319780627268520 Change is -0.000113447751971 Root 11 : 34.594339609114850 Change is -0.000124458664731 Root 12 : 50.109002810184910 Change is -0.000061662320189 Root 13 : 50.109002810185860 Change is -0.000061662320286 Root 14 : 50.626822107932180 Change is -0.000060402492636 Root 15 : 51.631212091231030 Change is -0.000099024242252 Root 16 : 51.783368838910400 Change is -0.000067251493284 Root 17 : 51.783368838911240 Change is -0.000067251493326 Root 18 : 56.466567095054640 Change is -0.000114274185489 Root 19 : 56.466567095054850 Change is -0.000114274185283 Root 20 : 56.651369270735000 Change is -0.000127371208774 Root 21 : 56.651369277687140 Change is -0.000136808924768 Root 22 : 56.655076697166420 Change is -0.000148509279843 Root 23 : 56.688211422706740 Change is -0.000139768381189 Root 24 : 56.688211422706750 Change is -0.000139768381177 Root 25 : 57.160490560164820 Change is -0.000127741609272 Root 26 : 57.160490560164950 Change is -0.000127741609151 Root 27 : 63.256601282216420 Change is -0.000135597286443 Root 28 : 82.950314756014450 Change is -0.000640968225105 Root 29 : 84.405555316453760 Change is -0.000630940621921 Root 30 : 119.432552045431500 Change is -0.000427518985333 Root 31 : 119.432552045436200 Change is -0.000427518985381 Root 32 : 120.735268427904200 Change is -0.000433034271751 Root 33 : 120.735268427907300 Change is -0.000433034271751 Root 34 : 122.194650984186100 Change is -0.000419897706931 Root 35 : 122.404287666298200 Change is -0.000423424382061 Root 36 : 162.806768781014500 Change is -0.000000988412260 Root 37 : 162.806768781015100 Change is -0.000000988412599 Root 38 : 162.809905317071300 Change is -0.000002181917552 Root 39 : 162.809905317071700 Change is -0.000002181917649 Root 40 : 162.811404686575600 Change is -0.000000823396460 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.6891 13.6097 1.8362 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1505 0.0226 0.0068 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.2265 0.8860 0.0000 2.2894 0.8831 6 0.8860 -1.2265 0.0000 2.2894 0.8831 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.6819 0.4650 0.2413 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1839 0.0338 0.1115 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1591 0.0253 0.0373 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.4721 -0.3410 0.0000 0.3391 0.3907 6 -0.3410 0.4721 0.0000 0.3391 0.3907 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4352 0.1894 0.1622 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.8860 -1.2266 0.0000 6 -1.2266 -0.8860 0.0000 7 -0.7880 1.0927 0.0000 8 -1.0927 -0.7880 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.9559 0.0000 0.0000 0.0000 2 -0.8378 -0.8378 -0.2975 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.8271 0.0000 0.0000 0.0000 4 0.1364 0.1364 2.7849 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.2266 -0.8860 6 0.0000 0.0000 0.0000 0.0000 -0.8860 1.2266 7 0.0000 0.0000 0.0000 0.0000 1.3370 0.9642 8 0.0000 0.0000 0.0000 0.0000 -0.9642 1.3370 9 0.0000 0.0000 -2.2615 0.0000 0.0000 0.0000 10 0.0119 0.0119 0.6949 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -768.5274 768.5274 0.0000 0.0000 6 768.5274 -768.5274 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6786 0.6786 0.4524 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0239 -0.0239 -0.0160 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5790 -0.3021 0.0000 0.8811 0.5874 6 -0.3021 -0.5790 0.0000 0.8811 0.5874 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.2967 0.2967 0.1978 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.5070 eV 225.14 nm f=1.8362 =0.000 1 -> 2 0.69773 1 -> 4 -0.11131 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.6804 eV 106.15 nm f=0.0000 =0.000 1 -> 3 0.70378 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.3194 eV 100.64 nm f=0.0068 =0.000 1 -> 2 0.11089 1 -> 4 0.69784 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.3456 eV 86.43 nm f=0.0000 =0.000 1 -> 5 0.70372 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.7444 eV 78.75 nm f=0.8831 =0.000 1 -> 6 0.65335 1 -> 7 0.27035 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.7444 eV 78.75 nm f=0.8831 =0.000 1 -> 6 -0.27035 1 -> 7 0.65335 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 17.0654 eV 72.65 nm f=0.0000 =0.000 1 -> 8 0.54096 1 -> 9 0.45527 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 17.0654 eV 72.65 nm f=0.0000 =0.000 1 -> 8 0.45527 1 -> 9 -0.54096 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 21.1826 eV 58.53 nm f=0.2413 =0.000 1 -> 10 0.70580 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.3198 eV 38.36 nm f=0.0000 =0.000 1 -> 11 0.70678 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.337277468952 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:02:00 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12384312D+02 Leave Link 801 at Fri Dec 4 13:02:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276061 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1425013285D+00 E2= -0.8290421410D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1068878538D+01 E2 = -0.8290421410D-01 EUMP2 = -0.93335688018921D+00 Leave Link 804 at Fri Dec 4 13:02:01 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.11813961D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.1183889D-01 conv= 1.00D-06. RLE energy= -0.1255577089 E3= -0.40247295D-01 EUMP3= -0.97360417476D+00 E4(DQ)= -0.22780432D-01 UMP4(DQ)= -0.99638460633D+00 E4(SDQ)= -0.29446209D-01 UMP4(SDQ)= -0.10030503840D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11106912 E(Corr)= -0.96152178861 NORM(A)= 0.12086058D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.8312542D-02 conv= 1.00D-06. RLE energy= -0.1655390423 DE(Corr)= -0.14357884 E(CORR)= -0.99403150332 Delta=-3.25D-02 NORM(A)= 0.13584842D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.2952177D-02 conv= 1.00D-06. RLE energy= -0.1447494631 DE(Corr)= -0.15437613 E(CORR)= -1.0048287914 Delta=-1.08D-02 NORM(A)= 0.12759005D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8759686D-02 conv= 1.00D-06. RLE energy= -0.1544013928 DE(Corr)= -0.14972174 E(CORR)= -1.0001744047 Delta= 4.65D-03 NORM(A)= 0.13145572D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0191787D-02 conv= 1.00D-06. RLE energy= -0.1520225951 DE(Corr)= -0.15278393 E(CORR)= -1.0032365981 Delta=-3.06D-03 NORM(A)= 0.13044729D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7769899D-04 conv= 1.00D-06. RLE energy= -0.1520239072 DE(Corr)= -0.15200610 E(CORR)= -1.0024587672 Delta= 7.78D-04 NORM(A)= 0.13044996D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5802914D-05 conv= 1.00D-06. RLE energy= -0.1520171576 DE(Corr)= -0.15202324 E(CORR)= -1.0024759088 Delta=-1.71D-05 NORM(A)= 0.13044695D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.6625332D-05 conv= 1.00D-06. RLE energy= -0.1520248843 DE(Corr)= -0.15202164 E(CORR)= -1.0024743014 Delta= 1.61D-06 NORM(A)= 0.13045003D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.3878729D-06 conv= 1.00D-06. RLE energy= -0.1520230187 DE(Corr)= -0.15202380 E(CORR)= -1.0024764683 Delta=-2.17D-06 NORM(A)= 0.13044928D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7529408D-06 conv= 1.00D-06. RLE energy= -0.1520234743 DE(Corr)= -0.15202333 E(CORR)= -1.0024759914 Delta= 4.77D-07 NORM(A)= 0.13044946D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8667307D-07 conv= 1.00D-06. RLE energy= -0.1520234400 DE(Corr)= -0.15202345 E(CORR)= -1.0024761120 Delta=-1.21D-07 NORM(A)= 0.13044944D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2581311D-08 conv= 1.00D-06. RLE energy= -0.1520234358 DE(Corr)= -0.15202344 E(CORR)= -1.0024761016 Delta= 1.05D-08 NORM(A)= 0.13044944D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1673342D-08 conv= 1.00D-06. RLE energy= -0.1520234323 DE(Corr)= -0.15202343 E(CORR)= -1.0024761002 Delta= 1.33D-09 NORM(A)= 0.13044944D+01 CI/CC converged in 13 iterations to DelEn= 1.33D-09 Conv= 1.00D-08 ErrA1= 1.17D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.128360D+00 ABAB 1 1 2 2 -0.781598D+00 ABAB 1 1 2 4 -0.147093D+00 ABAB 1 1 4 2 -0.147093D+00 Largest amplitude= 7.82D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.850823235454 Root 2 = 15.541170809701 Root 3 = 16.590953041014 Root 4 = 18.256323938977 Root 5 = 19.696059031456 Root 6 = 19.696059031456 Root 7 = 21.072129918242 Root 8 = 21.072129918242 Root 9 = 25.242636410090 Root 10 = 36.498394644807 Norms of the Right Residuals Root I= 1 Norm= 4.38D-01 Max= 8.77D-02 Root I= 2 Norm= 4.40D-01 Max= 1.64D-01 Root I= 3 Norm= 4.74D-01 Max= 1.36D-01 Root I= 4 Norm= 3.40D-01 Max= 1.39D-01 Root I= 5 Norm= 3.45D-01 Max= 1.53D-01 Root I= 6 Norm= 3.47D-01 Max= 1.61D-01 Root I= 7 Norm= 3.68D-01 Max= 1.51D-01 Root I= 8 Norm= 3.68D-01 Max= 1.59D-01 Root I= 9 Norm= 3.95D-01 Max= 1.54D-01 Root I= 10 Norm= 5.57D-01 Max= 1.85D-01 New vectors created: 10 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 20, NOld= 10, NNew= 10 Right eigenvalues (eV) at iteration 2 Root 1 = 8.359468686485 Root 2 = 9.817091262813 Root 3 = 13.337649675008 Root 4 = 14.776408968143 Root 5 = 16.790760444899 Root 6 = 16.790760444899 Root 7 = 16.888596062823 Root 8 = 16.888596062823 Root 9 = 17.219058202059 Root 10 = 17.330140897267 Norms of the Right Residuals Root I= 1 Norm= 1.59D-01 Max= 3.94D-02 Root I= 2 Norm= 2.47D-01 Max= 7.41D-02 Root I= 3 Norm= 2.21D-01 Max= 6.49D-02 Root I= 4 Norm= 3.41D-01 Max= 8.93D-02 Root I= 5 Norm= 2.52D-01 Max= 4.82D-02 Root I= 6 Norm= 2.49D-01 Max= 5.12D-02 Root I= 7 Norm= 2.55D-01 Max= 6.05D-02 Root I= 8 Norm= 2.53D-01 Max= 5.41D-02 Root I= 9 Norm= 2.20D-01 Max= 4.20D-02 Root I= 10 Norm= 1.55D-01 Max= 3.66D-02 New vectors created: 10 Right Eigenvector. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 30, NOld= 20, NNew= 10 Right eigenvalues (eV) at iteration 3 Root 1 = 8.263715483607 Root 2 = 8.602190151265 Root 3 = 12.939441406468 Root 4 = 13.325140529987 Root 5 = 16.279344624133 Root 6 = 16.279344624133 Root 7 = 16.450609041131 Root 8 = 16.450609041143 Root 9 = 16.829796908193 Root 10 = 16.996806798735 Norms of the Right Residuals Root I= 1 Norm= 3.06D-02 Max= 6.64D-03 Root I= 2 Norm= 1.30D-01 Max= 2.20D-02 Root I= 3 Norm= 5.40D-02 Max= 1.14D-02 Root I= 4 Norm= 1.45D-01 Max= 2.96D-02 Root I= 5 Norm= 5.25D-02 Max= 8.87D-03 Root I= 6 Norm= 5.27D-02 Max= 9.35D-03 Root I= 7 Norm= 5.14D-02 Max= 8.24D-03 Root I= 8 Norm= 5.14D-02 Max= 8.69D-03 Root I= 9 Norm= 8.37D-02 Max= 1.29D-02 Root I= 10 Norm= 4.02D-02 Max= 6.60D-03 New vectors created: 10 Right Eigenvector. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 40, NOld= 30, NNew= 10 Right eigenvalues (eV) at iteration 4 Root 1 = 8.262540335708 Root 2 = 8.415431176668 Root 3 = 12.927842030454 Root 4 = 13.153288858154 Root 5 = 16.248633134442 Root 6 = 16.248633134442 Root 7 = 16.424649398406 Root 8 = 16.424649398413 Root 9 = 16.799250695064 Root 10 = 16.974846055881 Norms of the Right Residuals Root I= 1 Norm= 4.09D-03 Max= 9.73D-04 Root I= 2 Norm= 2.18D-02 Max= 3.18D-03 Root I= 3 Norm= 9.33D-03 Max= 2.00D-03 Root I= 4 Norm= 3.24D-02 Max= 5.58D-03 Root I= 5 Norm= 1.55D-02 Max= 3.46D-03 Root I= 6 Norm= 1.55D-02 Max= 3.45D-03 Root I= 7 Norm= 1.38D-02 Max= 2.99D-03 Root I= 8 Norm= 1.38D-02 Max= 2.95D-03 Root I= 9 Norm= 1.74D-02 Max= 2.66D-03 Root I= 10 Norm= 1.19D-02 Max= 1.92D-03 New vectors created: 10 Right Eigenvector. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 50, NOld= 40, NNew= 10 Right eigenvalues (eV) at iteration 5 Root 1 = 8.262610332396 Root 2 = 8.401280365253 Root 3 = 12.923571994580 Root 4 = 13.125651511554 Root 5 = 16.234686556833 Root 6 = 16.234686556833 Root 7 = 16.410959331153 Root 8 = 16.410959331160 Root 9 = 16.790360341864 Root 10 = 16.968724842760 Norms of the Right Residuals Root I= 1 Norm= 5.50D-04 Max= 9.46D-05 Root I= 2 Norm= 3.90D-03 Max= 7.03D-04 Root I= 3 Norm= 1.54D-03 Max= 3.61D-04 Root I= 4 Norm= 7.46D-03 Max= 1.51D-03 Root I= 5 Norm= 3.20D-03 Max= 5.52D-04 Root I= 6 Norm= 3.19D-03 Max= 5.46D-04 Root I= 7 Norm= 3.22D-03 Max= 5.12D-04 Root I= 8 Norm= 3.22D-03 Max= 5.17D-04 Root I= 9 Norm= 5.11D-03 Max= 9.16D-04 Root I= 10 Norm= 2.69D-03 Max= 3.80D-04 New vectors created: 10 Right Eigenvector. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 60, NOld= 50, NNew= 10 Right eigenvalues (eV) at iteration 6 Root 1 = 8.262608024095 Root 2 = 8.399613573105 Root 3 = 12.922948864902 Root 4 = 13.122737446696 Root 5 = 16.233859036033 Root 6 = 16.233859036033 Root 7 = 16.410058133476 Root 8 = 16.410058133476 Root 9 = 16.786000431279 Root 10 = 16.968857805802 Norms of the Right Residuals Root I= 1 Norm= 6.66D-05 Max= 1.10D-05 Root I= 2 Norm= 6.34D-04 Max= 1.50D-04 Root I= 3 Norm= 2.37D-04 Max= 2.97D-05 Root I= 4 Norm= 1.38D-03 Max= 3.03D-04 Root I= 5 Norm= 6.08D-04 Max= 1.08D-04 Root I= 6 Norm= 7.40D-04 Max= 1.05D-04 Root I= 7 Norm= 3.81D-04 Max= 4.74D-05 Root I= 8 Norm= 3.79D-04 Max= 4.06D-05 Root I= 9 Norm= 1.32D-03 Max= 3.13D-04 Root I= 10 Norm= 4.38D-04 Max= 6.18D-05 New vectors created: 10 Right Eigenvector. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 60, NNew= 10 Right eigenvalues (eV) at iteration 7 Root 1 = 8.262608269271 Root 2 = 8.399577062600 Root 3 = 12.922908604675 Root 4 = 13.122470603535 Root 5 = 16.233786743375 Root 6 = 16.233786743375 Root 7 = 16.409992279511 Root 8 = 16.409992279511 Root 9 = 16.785684798137 Root 10 = 16.968899884509 Norms of the Right Residuals Root I= 1 Norm= 6.45D-06 Max= 1.04D-06 Root I= 2 Norm= 4.70D-05 Max= 1.03D-05 Root I= 3 Norm= 2.68D-05 Max= 4.88D-06 Root I= 4 Norm= 1.23D-04 Max= 2.56D-05 Root I= 5 Norm= 8.00D-05 Max= 1.10D-05 Root I= 6 Norm= 7.61D-05 Max= 1.01D-05 Root I= 7 Norm= 6.82D-05 Max= 1.02D-05 Root I= 8 Norm= 6.98D-05 Max= 8.87D-06 Root I= 9 Norm= 1.38D-04 Max= 4.13D-05 Root I= 10 Norm= 5.49D-05 Max= 8.95D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 79, NOld= 70, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 8.262608263546 Root 2 = 8.399582983314 Root 3 = 12.922907979209 Root 4 = 13.122457967214 Root 5 = 16.233782026270 Root 6 = 16.233782026270 Root 7 = 16.409988932342 Root 8 = 16.409988932450 Root 9 = 16.785705100623 Root 10 = 16.968897905336 Norms of the Right Residuals Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 Root I= 2 Norm= 6.22D-06 Max= 1.14D-06 Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 Root I= 4 Norm= 1.90D-05 Max= 3.63D-06 Root I= 5 Norm= 8.73D-06 Max= 1.29D-06 Root I= 6 Norm= 8.59D-06 Max= 1.37D-06 Root I= 7 Norm= 7.63D-06 Max= 1.22D-06 Root I= 8 Norm= 7.62D-06 Max= 1.03D-06 Root I= 9 Norm= 2.41D-05 Max= 4.72D-06 Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 New vectors created: 7 Right Eigenvector. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 86, NOld= 79, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 8.262608263546 Root 2 = 8.399583691388 Root 3 = 12.922907979209 Root 4 = 13.122457829999 Root 5 = 16.233782483583 Root 6 = 16.233782483822 Root 7 = 16.409989220320 Root 8 = 16.409989220320 Root 9 = 16.785707443199 Root 10 = 16.968897905336 Norms of the Right Residuals Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 Root I= 2 Norm= 8.23D-07 Max= 1.54D-07 Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 Root I= 4 Norm= 3.46D-06 Max= 5.62D-07 Root I= 5 Norm= 3.29D-06 Max= 4.73D-07 Root I= 6 Norm= 3.28D-06 Max= 4.96D-07 Root I= 7 Norm= 2.68D-06 Max= 4.78D-07 Root I= 8 Norm= 1.60D-06 Max= 2.42D-07 Root I= 9 Norm= 4.69D-06 Max= 7.73D-07 Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 90, NOld= 86, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 8.262608263546 Root 2 = 8.399583691388 Root 3 = 12.922907979209 Root 4 = 13.122457829999 Root 5 = 16.233782740617 Root 6 = 16.233782741809 Root 7 = 16.409989310726 Root 8 = 16.409989314142 Root 9 = 16.785707443199 Root 10 = 16.968897905336 Norms of the Right Residuals Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 Root I= 2 Norm= 8.23D-07 Max= 1.54D-07 Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 Root I= 4 Norm= 3.46D-06 Max= 5.62D-07 Root I= 5 Norm= 4.79D-07 Max= 1.17D-07 Root I= 6 Norm= 4.50D-07 Max= 1.04D-07 Root I= 7 Norm= 5.86D-07 Max= 8.72D-08 Root I= 8 Norm= 3.34D-07 Max= 6.28D-08 Root I= 9 Norm= 4.69D-06 Max= 7.73D-07 Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 90, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.262608263546 Root 2 = 8.399583691388 Root 3 = 12.922907979209 Root 4 = 13.122457829999 Root 5 = 16.233782799714 Root 6 = 16.233782799714 Root 7 = 16.409989328030 Root 8 = 16.409989328030 Root 9 = 16.785707443199 Root 10 = 16.968897905336 Norms of the Right Residuals Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 Root I= 2 Norm= 8.23D-07 Max= 1.54D-07 Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 Root I= 4 Norm= 3.46D-06 Max= 5.62D-07 Root I= 5 Norm= 1.29D-07 Max= 2.10D-08 Root I= 6 Norm= 1.91D-07 Max= 2.90D-08 Root I= 7 Norm= 1.46D-07 Max= 2.16D-08 Root I= 8 Norm= 1.36D-07 Max= 2.77D-08 Root I= 9 Norm= 4.69D-06 Max= 7.73D-07 Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 98, NOld= 94, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 8.262608263546 Root 2 = 8.399583691388 Root 3 = 12.922907979209 Root 4 = 13.122457829999 Root 5 = 16.233782812054 Root 6 = 16.233782812054 Root 7 = 16.409989334561 Root 8 = 16.409989337690 Root 9 = 16.785707443199 Root 10 = 16.968897905336 Norms of the Right Residuals Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 Root I= 2 Norm= 8.23D-07 Max= 1.54D-07 Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 Root I= 4 Norm= 3.46D-06 Max= 5.62D-07 Root I= 5 Norm= 1.84D-07 Max= 3.50D-08 Root I= 6 Norm= 1.79D-07 Max= 3.69D-08 Root I= 7 Norm= 1.51D-07 Max= 2.37D-08 Root I= 8 Norm= 1.41D-07 Max= 2.23D-08 Root I= 9 Norm= 4.69D-06 Max= 7.73D-07 Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 102, NOld= 98, NNew= 4 Right eigenvalues (eV) at iteration 13 Root 1 = 8.262608263546 Root 2 = 8.399583691388 Root 3 = 12.922907979209 Root 4 = 13.122457829999 Root 5 = 16.233782812092 Root 6 = 16.233782812092 Root 7 = 16.409989335251 Root 8 = 16.409989337094 Root 9 = 16.785707443199 Root 10 = 16.968897905336 Norms of the Right Residuals Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 Root I= 2 Norm= 8.23D-07 Max= 1.54D-07 Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 Root I= 4 Norm= 3.46D-06 Max= 5.62D-07 Root I= 5 Norm= 1.01D-07 Max= 1.58D-08 Root I= 6 Norm= 1.22D-07 Max= 2.33D-08 Root I= 7 Norm= 1.49D-07 Max= 2.74D-08 Root I= 8 Norm= 1.43D-07 Max= 2.35D-08 Root I= 9 Norm= 4.69D-06 Max= 7.73D-07 Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 104, NOld= 102, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 8.262608263546 Root 2 = 8.399583691388 Root 3 = 12.922907979209 Root 4 = 13.122457829999 Root 5 = 16.233782812092 Root 6 = 16.233782812092 Root 7 = 16.409989335626 Root 8 = 16.409989336965 Root 9 = 16.785707443199 Root 10 = 16.968897905336 Norms of the Right Residuals Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 Root I= 2 Norm= 8.23D-07 Max= 1.54D-07 Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 Root I= 4 Norm= 3.46D-06 Max= 5.62D-07 Root I= 5 Norm= 1.27D-07 Max= 2.12D-08 Root I= 6 Norm= 1.24D-07 Max= 2.36D-08 Root I= 7 Norm= 1.42D-07 Max= 1.71D-08 Root I= 8 Norm= 1.38D-07 Max= 2.69D-08 Root I= 9 Norm= 4.69D-06 Max= 7.73D-07 Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 104, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 8.262608263546 Root 2 = 8.399583691388 Root 3 = 12.922907979209 Root 4 = 13.122457829999 Root 5 = 16.233782812677 Root 6 = 16.233782814717 Root 7 = 16.409989335627 Root 8 = 16.409989337119 Root 9 = 16.785707443199 Root 10 = 16.968897905336 Norms of the Right Residuals Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 Root I= 2 Norm= 8.23D-07 Max= 1.54D-07 Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 Root I= 4 Norm= 3.46D-06 Max= 5.62D-07 Root I= 5 Norm= 1.02D-07 Max= 1.60D-08 Root I= 6 Norm= 1.04D-07 Max= 1.62D-08 Root I= 7 Norm= 1.32D-07 Max= 1.64D-08 Root I= 8 Norm= 1.29D-07 Max= 2.55D-08 Root I= 9 Norm= 4.69D-06 Max= 7.73D-07 Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.303645279708 8.262608263546 150.054539181052 2 0.308679034277 8.399583691388 147.607538774957 3 0.474908150407 12.922907979209 95.941399367287 4 0.482241472807 13.122457829999 94.482443112574 5 0.596580567012 16.233782812677 76.374181527906 6 0.596580567087 16.233782814717 76.374181518308 7 0.603056037861 16.409989335627 75.554093915723 8 0.603056037916 16.409989337119 75.554093908856 9 0.616863424854 16.785707443199 73.862950347220 10 0.623595550757 16.968897905336 73.065551006120 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.2626 eV 150.05 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.652437 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.652437 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.198148 1 1 1 1 2 1 5 1 0.151294 1 1 1 1 3 1 2 1 0.198148 1 1 1 1 5 1 2 1 0.151294 ---------------------------------------------- Excited State 2: Singlet-A 8.3996 eV 147.61 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.197590 1 1 5 1 -0.107644 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.197590 1 1 5 1 -0.107644 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.933380 ---------------------------------------------- Excited State 3: Singlet-A 12.9229 eV 95.94 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.529705 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.529705 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.440862 1 1 1 1 2 1 5 1 -0.100415 1 1 1 1 3 1 2 1 0.440862 1 1 1 1 5 1 2 1 -0.100415 ---------------------------------------------- Excited State 4: Singlet-A 13.1225 eV 94.48 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.502016 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.502016 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.253858 1 1 1 1 2 1 4 1 0.430272 1 1 1 1 4 1 2 1 0.430272 1 1 1 1 4 1 4 1 0.181722 ---------------------------------------------- Excited State 5: Singlet-A 16.2338 eV 76.37 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.480269 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.480269 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.484018 1 1 1 1 2 1 7 1 -0.158182 1 1 1 1 6 1 2 1 0.484018 1 1 1 1 7 1 2 1 -0.158182 ---------------------------------------------- Excited State 6: Singlet-A 16.2338 eV 76.37 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.159510 1 1 9 1 0.453029 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.159510 1 1 9 1 0.453029 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 -0.508948 1 1 1 1 7 1 2 1 -0.508948 ---------------------------------------------- Excited State 7: Singlet-A 16.4100 eV 75.55 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.481545 1 1 7 1 -0.295129 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.481545 1 1 7 1 -0.295129 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.403266 1 1 1 1 2 1 9 1 0.100131 1 1 1 1 8 1 2 1 -0.403266 1 1 1 1 9 1 2 1 0.100131 ---------------------------------------------- Excited State 8: Singlet-A 16.4100 eV 75.55 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.174925 1 1 7 1 0.537017 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.174925 1 1 7 1 0.537017 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.241885 1 1 1 1 2 1 9 1 -0.337848 1 1 1 1 8 1 2 1 0.241885 1 1 1 1 9 1 2 1 -0.337848 ---------------------------------------------- Excited State 9: Singlet-A 16.7857 eV 73.86 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.625502 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 -0.625502 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.221435 1 1 1 1 2 1 10 1 0.263220 1 1 1 1 10 1 2 1 0.263220 ---------------------------------------------- Excited State 10: Singlet-A 16.9689 eV 73.07 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.126608 1 1 10 1 -0.310575 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.126608 1 1 10 1 -0.310575 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 5 1 0.601154 1 1 1 1 4 1 5 1 0.101707 1 1 1 1 5 1 2 1 0.601154 1 1 1 1 5 1 4 1 0.101707 Total Energy, E(EOM-CCSD) = -0.378880549465 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:03:05 2020, MaxMem= 33554432 cpu: 7.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 46 5.291233 Leave Link 108 at Fri Dec 4 13:03:05 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.800000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.800000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 127.9222195 127.9222195 Leave Link 202 at Fri Dec 4 13:03:05 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1889918602 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:03:05 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.74D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:03:05 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:03:05 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:03:05 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.958722226465549 Leave Link 401 at Fri Dec 4 13:03:06 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071682. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.846801142693882 DIIS: error= 4.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.846801142693882 IErMin= 1 ErrMin= 4.91D-04 ErrMax= 4.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.98D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.324 Goal= None Shift= 0.000 RMSDP=5.02D-05 MaxDP=1.16D-03 OVMax= 1.65D-03 Cycle 2 Pass 1 IDiag 1: E=-0.846805896279446 Delta-E= -0.000004753586 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.846805896279446 IErMin= 2 ErrMin= 6.94D-05 ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-08 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D+00 0.117D+01 Coeff: -0.171D+00 0.117D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=3.54D-04 DE=-4.75D-06 OVMax= 4.38D-04 Cycle 3 Pass 1 IDiag 1: E=-0.846806129941390 Delta-E= -0.000000233662 Rises=F Damp=F DIIS: error= 7.26D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.846806129941390 IErMin= 3 ErrMin= 7.26D-06 ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-10 BMatP= 6.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-01-0.237D+00 0.121D+01 Coeff: 0.265D-01-0.237D+00 0.121D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=5.11D-05 DE=-2.34D-07 OVMax= 5.52D-05 Cycle 4 Pass 1 IDiag 1: E=-0.846806133112653 Delta-E= -0.000000003171 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.846806133112653 IErMin= 4 ErrMin= 4.24D-07 ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 8.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.253D-01-0.165D+00 0.114D+01 Coeff: -0.255D-02 0.253D-01-0.165D+00 0.114D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=3.06D-06 DE=-3.17D-09 OVMax= 2.44D-06 Cycle 5 Pass 1 IDiag 1: E=-0.846806133120462 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.83D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.846806133120462 IErMin= 5 ErrMin= 2.83D-08 ErrMax= 2.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-15 BMatP= 3.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.301D-02 0.201D-01-0.162D+00 0.114D+01 Coeff: 0.292D-03-0.301D-02 0.201D-01-0.162D+00 0.114D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=6.43D-09 MaxDP=8.77D-08 DE=-7.81D-12 OVMax= 1.37D-07 SCF Done: E(RHF) = -0.846806133120 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.2902 KE= 6.563301873946D-01 PE=-2.049173134770D+00 EE= 3.570449540446D-01 Leave Link 502 at Fri Dec 4 13:03:06 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12368320D+02 Leave Link 801 at Fri Dec 4 13:03:06 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.471384722533094 Root 2 : 11.629407045454040 Root 3 : 12.280099742642470 Root 4 : 14.299406380059730 Root 5 : 15.766107330717120 Root 6 : 15.766107330717170 Root 7 : 16.971220388536280 Root 8 : 16.971220388536320 Root 9 : 20.930097119443430 Root 10 : 32.348221816588000 Root 11 : 34.508289761991630 Root 12 : 50.119049632012810 Root 13 : 50.119049632012980 Root 14 : 50.270400405673420 Root 15 : 51.749125892421860 Root 16 : 51.749125892421890 Root 17 : 51.890589708435680 Root 18 : 56.477421945820580 Root 19 : 56.477421945820690 Root 20 : 56.626878094439830 Root 21 : 56.626886592822490 Root 22 : 56.652898272306520 Root 23 : 56.652898272306640 Root 24 : 56.685406805932660 Root 25 : 57.011546868436310 Root 26 : 57.011546868436710 Root 27 : 62.539967684977780 Root 28 : 82.761608681837000 Root 29 : 84.405020173175560 Root 30 : 119.383978304904900 Root 31 : 119.383978304906500 Root 32 : 120.698194148390600 Root 33 : 120.698194148392600 Root 34 : 121.711528949169700 Root 35 : 122.610135450782700 Root 36 : 162.777388816199500 Root 37 : 162.777388816199700 Root 38 : 162.778408185803100 Root 39 : 162.778408185803200 Root 40 : 162.783262613181200 Iteration 2 Dimension 62 NMult 40 NNew 22 CISAX will form 22 AO SS matrices at one time. NMat= 22 NSing= 22 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.331341536660271 Root 6 not converged, maximum delta is 0.331341536660270 Root 7 not converged, maximum delta is 0.067721457050834 Root 8 not converged, maximum delta is 0.067721457050833 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.471347572124651 Change is -0.000037150408444 Root 2 : 11.629362262128730 Change is -0.000044783325311 Root 3 : 12.280046017124510 Change is -0.000053725517955 Root 4 : 14.299387307075480 Change is -0.000019072984253 Root 5 : 15.766099727079680 Change is -0.000007603637438 Root 6 : 15.766099727079700 Change is -0.000007603637465 Root 7 : 16.971211804881560 Change is -0.000008583654729 Root 8 : 16.971211804881570 Change is -0.000008583654748 Root 9 : 20.930084344372050 Change is -0.000012775071380 Root 10 : 32.348108434615810 Change is -0.000113381972191 Root 11 : 34.508165417328070 Change is -0.000124344663561 Root 12 : 50.118987669535390 Change is -0.000061962477427 Root 13 : 50.118987669535460 Change is -0.000061962477524 Root 14 : 50.270340534459120 Change is -0.000059871214303 Root 15 : 51.749059275866730 Change is -0.000066616555135 Root 16 : 51.749059275866820 Change is -0.000066616555063 Root 17 : 51.890491608600310 Change is -0.000098099835370 Root 18 : 56.477306780110630 Change is -0.000115165709952 Root 19 : 56.477306780110720 Change is -0.000115165709964 Root 20 : 56.626750295227100 Change is -0.000127799212724 Root 21 : 56.626750301467320 Change is -0.000136291355165 Root 22 : 56.652759209232450 Change is -0.000139063074061 Root 23 : 56.652759209232600 Change is -0.000139063074049 Root 24 : 56.685261096337630 Change is -0.000145709595030 Root 25 : 57.011418747698430 Change is -0.000128120737885 Root 26 : 57.011418747698720 Change is -0.000128120737993 Root 27 : 62.539836059572500 Change is -0.000131625405278 Root 28 : 82.760965850055780 Change is -0.000642831781222 Root 29 : 84.404387167492630 Change is -0.000633005682919 Root 30 : 119.383550785684700 Change is -0.000427519220203 Root 31 : 119.383550785686300 Change is -0.000427519220300 Root 32 : 120.697761261912400 Change is -0.000432886478252 Root 33 : 120.697761261914200 Change is -0.000432886478372 Root 34 : 121.711108480578200 Change is -0.000420468591516 Root 35 : 122.609712220698000 Change is -0.000423230084692 Root 36 : 162.777387900538900 Change is -0.000000915660798 Root 37 : 162.777387900539100 Change is -0.000000915660436 Root 38 : 162.778406294830000 Change is -0.000001890973044 Root 39 : 162.778406294830200 Change is -0.000001890972996 Root 40 : 162.783261860359900 Change is -0.000000752821280 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.7517 14.0755 1.8868 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1544 0.0238 0.0072 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.4852 -0.2870 0.0000 2.2881 0.8838 6 0.2870 1.4852 0.0000 2.2881 0.8838 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.7071 0.5001 0.2564 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1771 0.0314 0.1040 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1620 0.0262 0.0388 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5711 0.1103 0.0000 0.3383 0.3893 6 -0.1103 -0.5711 0.0000 0.3383 0.3893 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4407 0.1943 0.1684 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 -0.2919 -1.5109 0.0000 6 1.5109 -0.2919 0.0000 7 -1.3790 0.0145 0.0000 8 0.0145 1.3790 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.9370 0.0000 0.0000 0.0000 2 -0.8257 -0.8257 -0.2289 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.8571 0.0000 0.0000 0.0000 4 0.1607 0.1607 2.8408 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.5109 0.2919 6 0.0000 0.0000 0.0000 0.0000 -0.2919 -1.5109 7 0.0000 0.0000 0.0000 0.0000 0.0175 1.6653 8 0.0000 0.0000 0.0000 0.0000 1.6653 -0.0175 9 0.0000 0.0000 -2.3321 0.0000 0.0000 0.0000 10 0.0152 0.0152 0.6853 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 306.6130 -306.6128 0.0000 0.0000 6 -306.6128 306.6130 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6644 0.6644 0.4429 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0250 -0.0250 -0.0167 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8482 -0.0317 0.0000 0.8798 0.5866 6 -0.0317 -0.8482 0.0000 0.8798 0.5866 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3117 0.3117 0.2078 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.4713 eV 226.61 nm f=1.8868 =0.000 1 -> 2 0.69747 1 -> 4 -0.11278 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.6294 eV 106.61 nm f=0.0000 =0.000 1 -> 3 0.70337 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.2800 eV 100.96 nm f=0.0072 =0.000 1 -> 2 0.11229 1 -> 4 0.69760 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.2994 eV 86.71 nm f=0.0000 =0.000 1 -> 5 0.70333 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.7661 eV 78.64 nm f=0.8838 =0.000 1 -> 6 0.57803 1 -> 7 -0.40723 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.7661 eV 78.64 nm f=0.8838 =0.000 1 -> 6 0.40723 1 -> 7 0.57803 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.9712 eV 73.06 nm f=0.0000 =0.000 1 -> 8 0.45975 1 -> 9 0.53717 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.9712 eV 73.06 nm f=0.0000 =0.000 1 -> 8 0.53717 1 -> 9 -0.45975 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 20.9301 eV 59.24 nm f=0.2564 =0.000 1 -> 10 0.70579 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.3481 eV 38.33 nm f=0.0000 =0.000 1 -> 11 0.70681 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.341965029731 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:03:08 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12368320D+02 Leave Link 801 at Fri Dec 4 13:03:09 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276125 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1509498454D+00 E2= -0.8536470099D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1072823306D+01 E2 = -0.8536470099D-01 EUMP2 = -0.93217083411129D+00 Leave Link 804 at Fri Dec 4 13:03:09 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.12885788D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.1756270D-01 conv= 1.00D-06. RLE energy= -0.1291837636 E3= -0.42131355D-01 EUMP3= -0.97430218896D+00 E4(DQ)= -0.23688460D-01 UMP4(DQ)= -0.99799064911D+00 E4(SDQ)= -0.30780769D-01 UMP4(SDQ)= -0.10050829575D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11432185 E(Corr)= -0.96112798437 NORM(A)= 0.12194721D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.9153108D-02 conv= 1.00D-06. RLE energy= -0.1694140738 DE(Corr)= -0.14762537 E(CORR)= -0.99443150745 Delta=-3.33D-02 NORM(A)= 0.13709158D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.7246845D-02 conv= 1.00D-06. RLE energy= -0.1474839967 DE(Corr)= -0.15749515 E(CORR)= -1.0043012787 Delta=-9.87D-03 NORM(A)= 0.12832016D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.1565787D-02 conv= 1.00D-06. RLE energy= -0.1578888619 DE(Corr)= -0.15297632 E(CORR)= -0.99978244858 Delta= 4.52D-03 NORM(A)= 0.13249993D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1273764D-02 conv= 1.00D-06. RLE energy= -0.1553050284 DE(Corr)= -0.15608449 E(CORR)= -1.0028906259 Delta=-3.11D-03 NORM(A)= 0.13140075D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7228481D-04 conv= 1.00D-06. RLE energy= -0.1553133665 DE(Corr)= -0.15529117 E(CORR)= -1.0020973036 Delta= 7.93D-04 NORM(A)= 0.13140660D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8362780D-05 conv= 1.00D-06. RLE energy= -0.1553045395 DE(Corr)= -0.15531164 E(CORR)= -1.0021177699 Delta=-2.05D-05 NORM(A)= 0.13140277D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.0567714D-05 conv= 1.00D-06. RLE energy= -0.1553132587 DE(Corr)= -0.15530972 E(CORR)= -1.0021158561 Delta= 1.91D-06 NORM(A)= 0.13140627D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.4280841D-06 conv= 1.00D-06. RLE energy= -0.1553111401 DE(Corr)= -0.15531199 E(CORR)= -1.0021181193 Delta=-2.26D-06 NORM(A)= 0.13140542D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9578412D-06 conv= 1.00D-06. RLE energy= -0.1553116322 DE(Corr)= -0.15531148 E(CORR)= -1.0021176176 Delta= 5.02D-07 NORM(A)= 0.13140562D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8450053D-07 conv= 1.00D-06. RLE energy= -0.1553116009 DE(Corr)= -0.15531160 E(CORR)= -1.0021177375 Delta=-1.20D-07 NORM(A)= 0.13140560D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.0048044D-08 conv= 1.00D-06. RLE energy= -0.1553115949 DE(Corr)= -0.15531160 E(CORR)= -1.0021177283 Delta= 9.25D-09 NORM(A)= 0.13140560D+01 CI/CC converged in 12 iterations to DelEn= 9.25D-09 Conv= 1.00D-08 ErrA1= 4.00D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.132847D+00 ABAB 1 1 2 2 -0.796426D+00 ABAB 1 1 2 4 -0.147161D+00 ABAB 1 1 4 2 -0.147161D+00 Largest amplitude= 7.96D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.904223253535 Root 2 = 15.573512646353 Root 3 = 16.642892007756 Root 4 = 18.292201367291 Root 5 = 19.806406180815 Root 6 = 19.806406180815 Root 7 = 21.063637210182 Root 8 = 21.063637210182 Root 9 = 25.076478846971 Root 10 = 36.615141252013 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.36D-01 Max= 8.34D-02 Root I= 2 Norm= 4.46D-01 Max= 1.70D-01 Root I= 3 Norm= 4.75D-01 Max= 1.37D-01 Root I= 4 Norm= 3.34D-01 Max= 1.41D-01 Root I= 5 Norm= 4.06D-01 Max= 1.88D-01 Root I= 6 Norm= 4.06D-01 Max= 1.49D-01 Root I= 7 Norm= 3.83D-01 Max= 1.43D-01 Root I= 8 Norm= 3.83D-01 Max= 1.71D-01 Root I= 9 Norm= 3.96D-01 Max= 1.54D-01 Root I= 10 Norm= 5.58D-01 Max= 1.87D-01 Root I= 11 Norm= 9.52D-01 Max= 7.91D-01 Root I= 12 Norm= 9.52D-01 Max= 7.95D-01 Root I= 13 Norm= 8.95D-01 Max= 7.65D-01 Root I= 14 Norm= 8.95D-01 Max= 8.06D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 8.413723648778 Root 2 = 10.078202242930 Root 3 = 13.327579523160 Root 4 = 14.684443967862 Root 5 = 16.483853379587 Root 6 = 16.483853379587 Root 7 = 16.661281625767 Root 8 = 16.661281625767 Root 9 = 17.165380440300 Root 10 = 17.191236878325 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.59D-01 Max= 4.04D-02 Root I= 2 Norm= 2.64D-01 Max= 7.60D-02 Root I= 3 Norm= 2.17D-01 Max= 6.53D-02 Root I= 4 Norm= 3.45D-01 Max= 8.56D-02 Root I= 5 Norm= 1.02D-01 Max= 4.73D-02 Root I= 6 Norm= 1.02D-01 Max= 4.72D-02 Root I= 7 Norm= 1.00D-01 Max= 3.98D-02 Root I= 8 Norm= 1.00D-01 Max= 3.95D-02 Root I= 9 Norm= 2.25D-01 Max= 4.21D-02 Root I= 10 Norm= 1.52D-01 Max= 3.46D-02 Root I= 11 Norm= 6.34D-01 Max= 3.59D-01 Root I= 12 Norm= 6.34D-01 Max= 3.59D-01 Root I= 13 Norm= 6.39D-01 Max= 4.42D-01 Root I= 14 Norm= 6.39D-01 Max= 4.43D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 8.317304626974 Root 2 = 8.662836714074 Root 3 = 12.947952239101 Root 4 = 13.303985436410 Root 5 = 16.251826072151 Root 6 = 16.251826072151 Root 7 = 16.436074098003 Root 8 = 16.436074098003 Root 9 = 16.748405132818 Root 10 = 16.865161302606 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.04D-02 Max= 6.80D-03 Root I= 2 Norm= 1.38D-01 Max= 2.41D-02 Root I= 3 Norm= 5.15D-02 Max= 1.11D-02 Root I= 4 Norm= 1.33D-01 Max= 2.75D-02 Root I= 5 Norm= 2.61D-02 Max= 7.52D-03 Root I= 6 Norm= 2.61D-02 Max= 7.55D-03 Root I= 7 Norm= 2.67D-02 Max= 8.52D-03 Root I= 8 Norm= 2.67D-02 Max= 8.11D-03 Root I= 9 Norm= 8.41D-02 Max= 1.34D-02 Root I= 10 Norm= 3.86D-02 Max= 6.65D-03 Root I= 11 Norm= 6.19D-01 Max= 3.25D-01 Root I= 12 Norm= 6.19D-01 Max= 3.34D-01 Root I= 13 Norm= 6.25D-01 Max= 3.90D-01 Root I= 14 Norm= 6.25D-01 Max= 4.04D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 8.316138667936 Root 2 = 8.450752952810 Root 3 = 12.937135643273 Root 4 = 13.147829469427 Root 5 = 16.231090785159 Root 6 = 16.231090785159 Root 7 = 16.416273646255 Root 8 = 16.416273646255 Root 9 = 16.717636679347 Root 10 = 16.844751363438 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.03D-03 Max= 9.83D-04 Root I= 2 Norm= 2.25D-02 Max= 3.37D-03 Root I= 3 Norm= 8.46D-03 Max= 1.88D-03 Root I= 4 Norm= 2.97D-02 Max= 5.22D-03 Root I= 5 Norm= 6.02D-03 Max= 1.30D-03 Root I= 6 Norm= 6.02D-03 Max= 1.67D-03 Root I= 7 Norm= 6.89D-03 Max= 1.56D-03 Root I= 8 Norm= 6.89D-03 Max= 1.71D-03 Root I= 9 Norm= 1.67D-02 Max= 2.56D-03 Root I= 10 Norm= 1.06D-02 Max= 1.87D-03 Root I= 11 Norm= 6.44D-01 Max= 3.73D-01 Root I= 12 Norm= 6.44D-01 Max= 3.48D-01 Root I= 13 Norm= 6.84D-01 Max= 4.60D-01 Root I= 14 Norm= 6.84D-01 Max= 3.61D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 8.316200469577 Root 2 = 8.437080045202 Root 3 = 12.933146216918 Root 4 = 13.122794742135 Root 5 = 16.228394315461 Root 6 = 16.228394315461 Root 7 = 16.412608358890 Root 8 = 16.412608358890 Root 9 = 16.708963673186 Root 10 = 16.838733853565 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.48D-04 Max= 9.07D-05 Root I= 2 Norm= 3.63D-03 Max= 6.49D-04 Root I= 3 Norm= 1.41D-03 Max= 3.34D-04 Root I= 4 Norm= 6.37D-03 Max= 1.38D-03 Root I= 5 Norm= 9.80D-04 Max= 1.58D-04 Root I= 6 Norm= 9.80D-04 Max= 1.46D-04 Root I= 7 Norm= 1.09D-03 Max= 2.59D-04 Root I= 8 Norm= 1.09D-03 Max= 3.01D-04 Root I= 9 Norm= 4.67D-03 Max= 8.30D-04 Root I= 10 Norm= 2.46D-03 Max= 3.43D-04 Root I= 11 Norm= 6.19D-01 Max= 3.26D-01 Root I= 12 Norm= 6.19D-01 Max= 3.44D-01 Root I= 13 Norm= 6.46D-01 Max= 4.08D-01 Root I= 14 Norm= 6.46D-01 Max= 3.22D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 8.316198304985 Root 2 = 8.435541356795 Root 3 = 12.932546216058 Root 4 = 13.120412977118 Root 5 = 16.228304285795 Root 6 = 16.228304285795 Root 7 = 16.412439418856 Root 8 = 16.412439418856 Root 9 = 16.705061702849 Root 10 = 16.838721303250 Norms of the Right Residuals Root I= 1 Norm= 6.56D-05 Max= 1.10D-05 Root I= 2 Norm= 6.25D-04 Max= 1.53D-04 Root I= 3 Norm= 2.19D-04 Max= 2.84D-05 Root I= 4 Norm= 1.19D-03 Max= 2.62D-04 Root I= 5 Norm= 1.21D-04 Max= 2.36D-05 Root I= 6 Norm= 1.26D-04 Max= 2.64D-05 Root I= 7 Norm= 1.34D-04 Max= 2.16D-05 Root I= 8 Norm= 1.34D-04 Max= 1.93D-05 Root I= 9 Norm= 1.21D-03 Max= 3.04D-04 Root I= 10 Norm= 3.91D-04 Max= 5.83D-05 New vectors created: 10 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 90, NOld= 80, NNew= 10 Right eigenvalues (eV) at iteration 7 Root 1 = 8.316198557875 Root 2 = 8.435498900565 Root 3 = 12.932506205907 Root 4 = 13.120165822685 Root 5 = 16.228347595150 Root 6 = 16.228347595150 Root 7 = 16.412476666882 Root 8 = 16.412476666882 Root 9 = 16.704776296357 Root 10 = 16.838752719833 Norms of the Right Residuals Root I= 1 Norm= 6.32D-06 Max= 1.05D-06 Root I= 2 Norm= 4.61D-05 Max= 1.18D-05 Root I= 3 Norm= 2.43D-05 Max= 4.41D-06 Root I= 4 Norm= 1.11D-04 Max= 2.43D-05 Root I= 5 Norm= 2.76D-05 Max= 4.62D-06 Root I= 6 Norm= 2.76D-05 Max= 4.10D-06 Root I= 7 Norm= 2.45D-05 Max= 5.28D-06 Root I= 8 Norm= 2.31D-05 Max= 3.83D-06 Root I= 9 Norm= 1.27D-04 Max= 4.16D-05 Root I= 10 Norm= 4.83D-05 Max= 7.73D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 99, NOld= 90, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 8.316198542721 Root 2 = 8.435505737304 Root 3 = 12.932505692696 Root 4 = 13.120154842244 Root 5 = 16.228349796949 Root 6 = 16.228349796949 Root 7 = 16.412478957170 Root 8 = 16.412478957170 Root 9 = 16.704798650032 Root 10 = 16.838750869492 Norms of the Right Residuals Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 Root I= 2 Norm= 6.05D-06 Max= 1.06D-06 Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 Root I= 4 Norm= 1.64D-05 Max= 3.02D-06 Root I= 5 Norm= 3.65D-06 Max= 8.14D-07 Root I= 6 Norm= 3.65D-06 Max= 7.89D-07 Root I= 7 Norm= 4.58D-06 Max= 7.55D-07 Root I= 8 Norm= 4.59D-06 Max= 6.57D-07 Root I= 9 Norm= 2.05D-05 Max= 5.58D-06 Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 New vectors created: 7 Right Eigenvector. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 99, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 8.316198542722 Root 2 = 8.435506539705 Root 3 = 12.932505692696 Root 4 = 13.120155189546 Root 5 = 16.228349529066 Root 6 = 16.228349530068 Root 7 = 16.412479287502 Root 8 = 16.412479287502 Root 9 = 16.704800355336 Root 10 = 16.838750869492 Norms of the Right Residuals Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 Root I= 5 Norm= 5.68D-07 Max= 9.60D-08 Root I= 6 Norm= 5.68D-07 Max= 1.23D-07 Root I= 7 Norm= 6.13D-07 Max= 7.78D-08 Root I= 8 Norm= 5.90D-07 Max= 9.00D-08 Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 110, NOld= 106, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 8.316198542721 Root 2 = 8.435506539705 Root 3 = 12.932505692696 Root 4 = 13.120155189546 Root 5 = 16.228349543323 Root 6 = 16.228349544190 Root 7 = 16.412479207375 Root 8 = 16.412479210212 Root 9 = 16.704800355336 Root 10 = 16.838750869492 Norms of the Right Residuals Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 Root I= 5 Norm= 2.49D-07 Max= 3.38D-08 Root I= 6 Norm= 1.86D-07 Max= 2.22D-08 Root I= 7 Norm= 1.62D-07 Max= 2.88D-08 Root I= 8 Norm= 2.14D-07 Max= 2.69D-08 Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 110, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.316198542722 Root 2 = 8.435506539705 Root 3 = 12.932505692696 Root 4 = 13.120155189546 Root 5 = 16.228349527587 Root 6 = 16.228349537465 Root 7 = 16.412479203943 Root 8 = 16.412479204949 Root 9 = 16.704800355336 Root 10 = 16.838750869492 Norms of the Right Residuals Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 Root I= 5 Norm= 1.07D-07 Max= 1.69D-08 Root I= 6 Norm= 1.54D-07 Max= 2.36D-08 Root I= 7 Norm= 2.15D-07 Max= 4.14D-08 Root I= 8 Norm= 2.34D-07 Max= 3.47D-08 Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 114, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 8.316198542722 Root 2 = 8.435506539705 Root 3 = 12.932505692696 Root 4 = 13.120155189546 Root 5 = 16.228349526500 Root 6 = 16.228349530946 Root 7 = 16.412479202423 Root 8 = 16.412479202984 Root 9 = 16.704800355336 Root 10 = 16.838750869492 Norms of the Right Residuals Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 Root I= 5 Norm= 1.30D-07 Max= 1.96D-08 Root I= 6 Norm= 1.18D-07 Max= 1.79D-08 Root I= 7 Norm= 1.91D-07 Max= 3.57D-08 Root I= 8 Norm= 2.13D-07 Max= 4.10D-08 Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 117, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 8.316198542722 Root 2 = 8.435506539705 Root 3 = 12.932505692696 Root 4 = 13.120155189546 Root 5 = 16.228349527377 Root 6 = 16.228349530891 Root 7 = 16.412479201864 Root 8 = 16.412479202641 Root 9 = 16.704800355336 Root 10 = 16.838750869492 Norms of the Right Residuals Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 Root I= 5 Norm= 1.28D-07 Max= 1.98D-08 Root I= 6 Norm= 1.18D-07 Max= 1.81D-08 Root I= 7 Norm= 1.11D-07 Max= 1.86D-08 Root I= 8 Norm= 1.29D-07 Max= 2.12D-08 Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 120, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 8.316198542722 Root 2 = 8.435506539705 Root 3 = 12.932505692696 Root 4 = 13.120155189545 Root 5 = 16.228349527377 Root 6 = 16.228349530891 Root 7 = 16.412479202184 Root 8 = 16.412479202184 Root 9 = 16.704800355336 Root 10 = 16.838750869492 Norms of the Right Residuals Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 Root I= 5 Norm= 1.28D-07 Max= 1.98D-08 Root I= 6 Norm= 1.18D-07 Max= 1.81D-08 Root I= 7 Norm= 1.45D-07 Max= 2.35D-08 Root I= 8 Norm= 1.64D-07 Max= 3.12D-08 Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 8.316198542722 Root 2 = 8.435506539705 Root 3 = 12.932505692696 Root 4 = 13.120155189546 Root 5 = 16.228349527377 Root 6 = 16.228349530891 Root 7 = 16.412479202007 Root 8 = 16.412479202272 Root 9 = 16.704800355336 Root 10 = 16.838750869492 Norms of the Right Residuals Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 Root I= 5 Norm= 1.28D-07 Max= 1.98D-08 Root I= 6 Norm= 1.18D-07 Max= 1.81D-08 Root I= 7 Norm= 1.52D-07 Max= 2.34D-08 Root I= 8 Norm= 1.63D-07 Max= 2.80D-08 Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 124, NOld= 123, NNew= 1 Right eigenvalues (eV) at iteration 16 Root 1 = 8.316198542722 Root 2 = 8.435506539705 Root 3 = 12.932505692696 Root 4 = 13.120155189546 Root 5 = 16.228349527377 Root 6 = 16.228349530891 Root 7 = 16.412479202078 Root 8 = 16.412479202078 Root 9 = 16.704800355336 Root 10 = 16.838750869492 Norms of the Right Residuals Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 Root I= 5 Norm= 1.28D-07 Max= 1.98D-08 Root I= 6 Norm= 1.18D-07 Max= 1.81D-08 Root I= 7 Norm= 1.01D-07 Max= 1.99D-08 Root I= 8 Norm= 8.93D-08 Max= 1.25D-08 Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.305614686315 8.316198542722 149.087575176415 2 0.309999174719 8.435506539705 146.978947806423 3 0.475260859903 12.932505692696 95.870197537995 4 0.482156852324 13.120155189546 94.499025164575 5 0.596380897443 16.228349527377 76.399751763318 6 0.596380897572 16.228349530891 76.399751746778 7 0.603147538774 16.412479202078 75.542631929917 8 0.603147538774 16.412479202078 75.542631929917 9 0.613890143955 16.704800355336 74.220693994943 10 0.618812734987 16.838750869492 73.630276083381 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.3162 eV 149.09 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.650864 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.650864 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.207971 1 1 1 1 2 1 5 1 0.145010 1 1 1 1 3 1 2 1 0.207971 1 1 1 1 5 1 2 1 0.145010 ---------------------------------------------- Excited State 2: Singlet-A 8.4355 eV 146.98 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.201214 1 1 5 1 0.101403 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.201214 1 1 5 1 0.101403 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.933768 ---------------------------------------------- Excited State 3: Singlet-A 12.9325 eV 95.87 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.529539 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.529539 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.439549 1 1 1 1 2 1 5 1 -0.106201 1 1 1 1 3 1 2 1 0.439549 1 1 1 1 5 1 2 1 -0.106201 ---------------------------------------------- Excited State 4: Singlet-A 13.1202 eV 94.50 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.496454 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.496454 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.254142 1 1 1 1 2 1 4 1 0.436025 1 1 1 1 4 1 2 1 0.436025 1 1 1 1 4 1 4 1 0.180899 ---------------------------------------------- Excited State 5: Singlet-A 16.2283 eV 76.40 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.116946 1 1 9 1 0.467833 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.116946 1 1 9 1 0.467833 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.251995 1 1 1 1 2 1 7 1 -0.440672 1 1 1 1 6 1 2 1 0.251995 1 1 1 1 7 1 2 1 -0.440672 ---------------------------------------------- Excited State 6: Singlet-A 16.2283 eV 76.40 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.363323 1 1 9 1 0.317082 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.363323 1 1 9 1 0.317082 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.277666 1 1 1 1 2 1 7 1 -0.424965 1 1 1 1 6 1 2 1 -0.277666 1 1 1 1 7 1 2 1 -0.424965 ---------------------------------------------- Excited State 7: Singlet-A 16.4125 eV 75.54 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.520105 1 1 7 1 0.206258 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.520105 1 1 7 1 0.206258 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.420383 1 1 1 1 8 1 2 1 -0.420383 ---------------------------------------------- Excited State 8: Singlet-A 16.4125 eV 75.54 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.256860 1 1 7 1 -0.497066 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.256860 1 1 7 1 -0.497066 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 0.413993 1 1 1 1 9 1 2 1 0.413993 ---------------------------------------------- Excited State 9: Singlet-A 16.7048 eV 74.22 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.618910 Beta Singles Amplitudes I SymI A SymA Value 1 1 5 1 0.618910 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.220956 1 1 1 1 2 1 10 1 -0.270694 1 1 1 1 10 1 2 1 -0.270694 ---------------------------------------------- Excited State 10: Singlet-A 16.8388 eV 73.63 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.128456 1 1 10 1 0.315484 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.128456 1 1 10 1 0.315484 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.116946 1 1 1 1 2 1 5 1 -0.595498 1 1 1 1 3 1 2 1 -0.116946 1 1 1 1 5 1 2 1 -0.595498 Total Energy, E(EOM-CCSD) = -0.383304993266 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:04:22 2020, MaxMem= 33554432 cpu: 8.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 47 5.385719 Leave Link 108 at Fri Dec 4 13:04:22 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.850000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.850000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 123.4730933 123.4730933 Leave Link 202 at Fri Dec 4 13:04:22 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1856762135 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:04:22 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.75D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:04:23 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:04:23 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:04:23 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.956689231739767 Leave Link 401 at Fri Dec 4 13:04:24 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071654. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.843294282050271 DIIS: error= 4.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.843294282050271 IErMin= 1 ErrMin= 4.54D-04 ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 1.78D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.307 Goal= None Shift= 0.000 RMSDP=4.92D-05 MaxDP=1.14D-03 OVMax= 1.57D-03 Cycle 2 Pass 1 IDiag 1: E=-0.843298579470157 Delta-E= -0.000004297420 Rises=F Damp=F DIIS: error= 6.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.843298579470157 IErMin= 2 ErrMin= 6.33D-05 ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-08 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D+00 0.117D+01 Coeff: -0.171D+00 0.117D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=3.43D-04 DE=-4.30D-06 OVMax= 4.18D-04 Cycle 3 Pass 1 IDiag 1: E=-0.843298790645884 Delta-E= -0.000000211176 Rises=F Damp=F DIIS: error= 6.87D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.843298790645884 IErMin= 3 ErrMin= 6.87D-06 ErrMax= 6.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-10 BMatP= 5.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-01-0.235D+00 0.121D+01 Coeff: 0.262D-01-0.235D+00 0.121D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=4.88D-05 DE=-2.11D-07 OVMax= 5.21D-05 Cycle 4 Pass 1 IDiag 1: E=-0.843298793460005 Delta-E= -0.000000002814 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.843298793460005 IErMin= 4 ErrMin= 3.86D-07 ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-12 BMatP= 7.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-02 0.251D-01-0.163D+00 0.114D+01 Coeff: -0.251D-02 0.251D-01-0.163D+00 0.114D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=2.75D-06 DE=-2.81D-09 OVMax= 2.24D-06 Cycle 5 Pass 1 IDiag 1: E=-0.843298793466649 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.84D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.843298793466649 IErMin= 5 ErrMin= 2.84D-08 ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-15 BMatP= 2.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.313D-02 0.208D-01-0.170D+00 0.115D+01 Coeff: 0.303D-03-0.313D-02 0.208D-01-0.170D+00 0.115D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=6.48D-09 MaxDP=8.49D-08 DE=-6.64D-12 OVMax= 1.40D-07 SCF Done: E(RHF) = -0.843298793467 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.2828 KE= 6.573907353818D-01 PE=-2.041064776770D+00 EE= 3.546990343813D-01 Leave Link 502 at Fri Dec 4 13:04:25 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12352206D+02 Leave Link 801 at Fri Dec 4 13:04:25 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.438673173007802 Root 2 : 11.574415939855700 Root 3 : 12.243215708759830 Root 4 : 14.275963055144140 Root 5 : 15.787482564462510 Root 6 : 15.787482564462530 Root 7 : 16.881891173541000 Root 8 : 16.881891173541050 Root 9 : 20.680108388680900 Root 10 : 32.392029622018920 Root 11 : 34.414027905683870 Root 12 : 49.944012104543900 Root 13 : 50.133965489711170 Root 14 : 50.133965489711220 Root 15 : 51.705903204023250 Root 16 : 51.705903204023520 Root 17 : 52.172272158173240 Root 18 : 56.481252571049830 Root 19 : 56.481252571049850 Root 20 : 56.602427403512290 Root 21 : 56.602435058360500 Root 22 : 56.620303142170770 Root 23 : 56.620303142171170 Root 24 : 56.690713917332200 Root 25 : 56.887337949960770 Root 26 : 56.887337949960840 Root 27 : 61.859870612338900 Root 28 : 82.599995354621260 Root 29 : 84.392650601617720 Root 30 : 119.345536529079900 Root 31 : 119.345536529082400 Root 32 : 120.656143618453000 Root 33 : 120.656143618456100 Root 34 : 121.196990272492700 Root 35 : 122.853068369338300 Root 36 : 162.749620045785600 Root 37 : 162.749620045785700 Root 38 : 162.749777523342200 Root 39 : 162.749777523342200 Root 40 : 162.756579031405200 Iteration 2 Dimension 62 NMult 40 NNew 22 CISAX will form 22 AO SS matrices at one time. NMat= 22 NSing= 22 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.482448540141897 Root 6 not converged, maximum delta is 0.482448540141897 New state 7 was old state 8 Root 7 not converged, maximum delta is 0.198484424531415 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.198484424531415 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.438636334732469 Change is -0.000036838275333 Root 2 : 11.574370513711360 Change is -0.000045426144343 Root 3 : 12.243162277401670 Change is -0.000053431358153 Root 4 : 14.275945758033000 Change is -0.000017297111136 Root 5 : 15.787475220109670 Change is -0.000007344352837 Root 6 : 15.787475220109700 Change is -0.000007344352834 Root 7 : 16.881882692593270 Change is -0.000008480947777 Root 8 : 16.881882692593280 Change is -0.000008480947722 Root 9 : 20.680095560299620 Change is -0.000012828381274 Root 10 : 32.391916232228740 Change is -0.000113389790172 Root 11 : 34.413903689274040 Change is -0.000124216409826 Root 12 : 49.943952477130420 Change is -0.000059627413480 Root 13 : 50.133903256028530 Change is -0.000062233682689 Root 14 : 50.133903256028560 Change is -0.000062233682604 Root 15 : 51.705837162668810 Change is -0.000066041354437 Root 16 : 51.705837162668840 Change is -0.000066041354685 Root 17 : 52.172174772775440 Change is -0.000097385397793 Root 18 : 56.481136452446000 Change is -0.000116118603825 Root 19 : 56.481136452446090 Change is -0.000116118603764 Root 20 : 56.602299155495800 Change is -0.000128248016491 Root 21 : 56.602299161097200 Change is -0.000135897263299 Root 22 : 56.620164653583740 Change is -0.000138488587031 Root 23 : 56.620164653584020 Change is -0.000138488587151 Root 24 : 56.690570893662150 Change is -0.000143023670053 Root 25 : 56.887209386869860 Change is -0.000128563090917 Root 26 : 56.887209386869980 Change is -0.000128563090856 Root 27 : 61.859742704304200 Change is -0.000127908034692 Root 28 : 82.599350584729050 Change is -0.000644769892198 Root 29 : 84.392015402910600 Change is -0.000635198707123 Root 30 : 119.345108819547700 Change is -0.000427709532152 Root 31 : 119.345108819550300 Change is -0.000427709532128 Root 32 : 120.655710684453700 Change is -0.000432933999279 Root 33 : 120.655710684456900 Change is -0.000432933999231 Root 34 : 121.196569029810500 Change is -0.000421242682196 Root 35 : 122.852645005856900 Change is -0.000423363481462 Root 36 : 162.749618397044000 Change is -0.000001648741582 Root 37 : 162.749618397044100 Change is -0.000001648741679 Root 38 : 162.749776676354700 Change is -0.000000846987564 Root 39 : 162.749776676354700 Change is -0.000000846987516 Root 40 : 162.756578343005500 Change is -0.000000688399732 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.8144 14.5498 1.9387 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1592 0.0254 0.0076 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.3922 -0.5899 0.0000 2.2864 0.8843 6 0.5899 1.3922 0.0000 2.2864 0.8843 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.7327 0.5369 0.2720 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1704 0.0290 0.0968 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1646 0.0271 0.0401 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5350 0.2267 0.0000 0.3376 0.3880 6 -0.2267 -0.5350 0.0000 0.3376 0.3880 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4460 0.1989 0.1745 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 -0.6105 -1.4407 0.0000 6 1.4407 -0.6105 0.0000 7 -1.0657 -0.9245 0.0000 8 -0.9245 1.0657 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.9177 0.0000 0.0000 0.0000 2 -0.8130 -0.8130 -0.1586 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.8865 0.0000 0.0000 0.0000 4 0.1833 0.1833 2.8976 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.4407 0.6105 6 0.0000 0.0000 0.0000 0.0000 -0.6105 -1.4407 7 0.0000 0.0000 0.0000 0.0000 -1.1028 1.2712 8 0.0000 0.0000 0.0000 0.0000 1.2712 1.1028 9 0.0000 0.0000 -2.4020 0.0000 0.0000 0.0000 10 0.0191 0.0191 0.6702 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 601.0384 -601.0384 0.0000 0.0000 6 -601.0384 601.0384 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6500 0.6500 0.4333 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0262 -0.0262 -0.0175 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.7449 -0.1337 0.0000 0.8786 0.5857 6 -0.1337 -0.7449 0.0000 0.8786 0.5857 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3268 0.3268 0.2179 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.4386 eV 227.97 nm f=1.9387 =0.000 1 -> 2 0.69720 1 -> 4 -0.11424 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.5744 eV 107.12 nm f=0.0000 =0.000 1 -> 3 0.70306 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.2432 eV 101.27 nm f=0.0076 =0.000 1 -> 2 0.11368 1 -> 4 0.69735 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.2759 eV 86.85 nm f=0.0000 =0.000 1 -> 5 0.70304 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.7875 eV 78.53 nm f=0.8843 =0.000 1 -> 6 -0.42732 1 -> 7 0.56334 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.7875 eV 78.53 nm f=0.8843 =0.000 1 -> 6 0.56334 1 -> 7 0.42732 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.8819 eV 73.44 nm f=0.0000 =0.000 1 -> 8 0.53527 1 -> 9 -0.46196 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.8819 eV 73.44 nm f=0.0000 =0.000 1 -> 8 0.46196 1 -> 9 0.53527 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 20.6801 eV 59.95 nm f=0.2720 =0.000 1 -> 10 0.70578 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.3919 eV 38.28 nm f=0.0000 =0.000 1 -> 11 0.70684 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.347082276394 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:04:26 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12352206D+02 Leave Link 801 at Fri Dec 4 13:04:26 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276125 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1597760410D+00 E2= -0.8788062256D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1076928986D+01 E2 = -0.8788062256D-01 EUMP2 = -0.93117941602196D+00 Leave Link 804 at Fri Dec 4 13:04:26 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.14041218D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.2311338D-01 conv= 1.00D-06. RLE energy= -0.1327867737 E3= -0.44071794D-01 EUMP3= -0.97525120960D+00 E4(DQ)= -0.24584967D-01 UMP4(DQ)= -0.99983617673D+00 E4(SDQ)= -0.32119362D-01 UMP4(SDQ)= -0.10073705715D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11760197 E(Corr)= -0.96090075863 NORM(A)= 0.12303318D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.9775293D-02 conv= 1.00D-06. RLE energy= -0.1731349230 DE(Corr)= -0.15161759 E(CORR)= -0.99491638687 Delta=-3.40D-02 NORM(A)= 0.13826214D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.1397626D-02 conv= 1.00D-06. RLE energy= -0.1501235854 DE(Corr)= -0.16047561 E(CORR)= -1.0037744027 Delta=-8.86D-03 NORM(A)= 0.12900816D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.4498564D-02 conv= 1.00D-06. RLE energy= -0.1612861802 DE(Corr)= -0.15616443 E(CORR)= -0.99946322246 Delta= 4.31D-03 NORM(A)= 0.13350208D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2397572D-02 conv= 1.00D-06. RLE energy= -0.1584920927 DE(Corr)= -0.15928497 E(CORR)= -1.0025837614 Delta=-3.12D-03 NORM(A)= 0.13231047D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6514812D-04 conv= 1.00D-06. RLE energy= -0.1585123223 DE(Corr)= -0.15848483 E(CORR)= -1.0017836261 Delta= 8.00D-04 NORM(A)= 0.13232155D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.1201423D-05 conv= 1.00D-06. RLE energy= -0.1585016706 DE(Corr)= -0.15850965 E(CORR)= -1.0018084442 Delta=-2.48D-05 NORM(A)= 0.13231701D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.4649060D-05 conv= 1.00D-06. RLE energy= -0.1585113617 DE(Corr)= -0.15850759 E(CORR)= -1.0018063835 Delta= 2.06D-06 NORM(A)= 0.13232092D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.4503948D-06 conv= 1.00D-06. RLE energy= -0.1585090131 DE(Corr)= -0.15850990 E(CORR)= -1.0018086928 Delta=-2.31D-06 NORM(A)= 0.13231997D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1320246D-06 conv= 1.00D-06. RLE energy= -0.1585095321 DE(Corr)= -0.15850939 E(CORR)= -1.0018081834 Delta= 5.09D-07 NORM(A)= 0.13232018D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7917019D-07 conv= 1.00D-06. RLE energy= -0.1585095048 DE(Corr)= -0.15850951 E(CORR)= -1.0018082988 Delta=-1.15D-07 NORM(A)= 0.13232016D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.9502345D-08 conv= 1.00D-06. RLE energy= -0.1585094965 DE(Corr)= -0.15850950 E(CORR)= -1.0018082909 Delta= 7.88D-09 NORM(A)= 0.13232016D+01 CI/CC converged in 12 iterations to DelEn= 7.88D-09 Conv= 1.00D-08 ErrA1= 4.95D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.137178D+00 ABAB 1 1 2 2 -0.810463D+00 ABAB 1 1 2 4 -0.147195D+00 ABAB 1 1 4 2 -0.147195D+00 Largest amplitude= 8.10D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 9.957409462274 Root 2 = 15.598918035114 Root 3 = 16.694781098986 Root 4 = 18.349884884535 Root 5 = 19.914093005860 Root 6 = 19.914093005860 Root 7 = 21.057599273530 Root 8 = 21.057599273530 Root 9 = 24.910448437739 Root 10 = 36.744950455289 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.34D-01 Max= 7.89D-02 Root I= 2 Norm= 4.52D-01 Max= 1.75D-01 Root I= 3 Norm= 4.76D-01 Max= 1.37D-01 Root I= 4 Norm= 3.30D-01 Max= 1.42D-01 Root I= 5 Norm= 3.46D-01 Max= 1.57D-01 Root I= 6 Norm= 3.47D-01 Max= 1.61D-01 Root I= 7 Norm= 3.71D-01 Max= 1.36D-01 Root I= 8 Norm= 3.71D-01 Max= 1.54D-01 Root I= 9 Norm= 3.98D-01 Max= 1.55D-01 Root I= 10 Norm= 5.59D-01 Max= 1.89D-01 Root I= 11 Norm= 8.66D-01 Max= 7.21D-01 Root I= 12 Norm= 8.66D-01 Max= 7.68D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 8.469231062203 Root 2 = 10.443373300975 Root 3 = 13.319129710838 Root 4 = 14.604881029363 Root 5 = 16.475444472689 Root 6 = 16.475444472689 Root 7 = 16.885356379450 Root 8 = 16.885356379450 Root 9 = 17.076040397169 Root 10 = 17.120653810891 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.59D-01 Max= 4.13D-02 Root I= 2 Norm= 2.87D-01 Max= 7.60D-02 Root I= 3 Norm= 2.12D-01 Max= 6.57D-02 Root I= 4 Norm= 3.52D-01 Max= 8.81D-02 Root I= 5 Norm= 1.01D-01 Max= 4.75D-02 Root I= 6 Norm= 1.01D-01 Max= 4.65D-02 Root I= 7 Norm= 2.32D-01 Max= 4.27D-02 Root I= 8 Norm= 2.17D-01 Max= 4.24D-02 Root I= 9 Norm= 1.52D-01 Max= 3.29D-02 Root I= 10 Norm= 2.34D-01 Max= 4.81D-02 Root I= 11 Norm= 6.35D-01 Max= 3.59D-01 Root I= 12 Norm= 6.35D-01 Max= 3.61D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 8.372094061558 Root 2 = 8.725040000350 Root 3 = 12.957385541827 Root 4 = 13.281216238058 Root 5 = 16.247920190244 Root 6 = 16.247920190244 Root 7 = 16.455943028519 Root 8 = 16.455943028519 Root 9 = 16.669037938684 Root 10 = 16.746144217450 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.01D-02 Max= 6.88D-03 Root I= 2 Norm= 1.48D-01 Max= 2.55D-02 Root I= 3 Norm= 4.91D-02 Max= 1.08D-02 Root I= 4 Norm= 1.22D-01 Max= 2.47D-02 Root I= 5 Norm= 2.66D-02 Max= 6.38D-03 Root I= 6 Norm= 2.66D-02 Max= 7.38D-03 Root I= 7 Norm= 4.97D-02 Max= 8.57D-03 Root I= 8 Norm= 4.64D-02 Max= 7.35D-03 Root I= 9 Norm= 8.46D-02 Max= 1.34D-02 Root I= 10 Norm= 3.79D-02 Max= 6.67D-03 Root I= 11 Norm= 6.39D-01 Max= 3.12D-01 Root I= 12 Norm= 6.39D-01 Max= 3.27D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 8.370980415049 Root 2 = 8.487147467590 Root 3 = 12.947131791591 Root 4 = 13.140547177896 Root 5 = 16.227154275304 Root 6 = 16.227154275304 Root 7 = 16.429042713271 Root 8 = 16.429042713271 Root 9 = 16.641363822764 Root 10 = 16.726387598436 Norms of the Right Residuals Root I= 1 Norm= 3.97D-03 Max= 9.83D-04 Root I= 2 Norm= 2.29D-02 Max= 3.70D-03 Root I= 3 Norm= 7.69D-03 Max= 1.76D-03 Root I= 4 Norm= 2.67D-02 Max= 4.74D-03 Root I= 5 Norm= 5.74D-03 Max= 1.63D-03 Root I= 6 Norm= 5.74D-03 Max= 1.56D-03 Root I= 7 Norm= 1.38D-02 Max= 2.60D-03 Root I= 8 Norm= 1.38D-02 Max= 2.55D-03 Root I= 9 Norm= 1.57D-02 Max= 2.63D-03 Root I= 10 Norm= 9.66D-03 Max= 1.86D-03 New vectors created: 10 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 56, NOld= 46, NNew= 10 Right eigenvalues (eV) at iteration 5 Root 1 = 8.371039700986 Root 2 = 8.475963294342 Root 3 = 12.943435953618 Root 4 = 13.119469136333 Root 5 = 16.224766844025 Root 6 = 16.224766844025 Root 7 = 16.415073037615 Root 8 = 16.415073037615 Root 9 = 16.635092269176 Root 10 = 16.720453558512 Norms of the Right Residuals Root I= 1 Norm= 5.46D-04 Max= 8.45D-05 Root I= 2 Norm= 2.86D-03 Max= 5.05D-04 Root I= 3 Norm= 1.30D-03 Max= 3.01D-04 Root I= 4 Norm= 4.81D-03 Max= 1.10D-03 Root I= 5 Norm= 1.36D-03 Max= 2.13D-04 Root I= 6 Norm= 1.36D-03 Max= 1.87D-04 Root I= 7 Norm= 3.28D-03 Max= 6.43D-04 Root I= 8 Norm= 2.19D-03 Max= 3.24D-04 Root I= 9 Norm= 3.60D-03 Max= 5.54D-04 Root I= 10 Norm= 2.28D-03 Max= 3.14D-04 New vectors created: 10 Right Eigenvector. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 56, NNew= 10 Right eigenvalues (eV) at iteration 6 Root 1 = 8.371037777403 Root 2 = 8.474953590133 Root 3 = 12.942869567880 Root 4 = 13.117918526446 Root 5 = 16.224505175749 Root 6 = 16.224505175749 Root 7 = 16.414290787123 Root 8 = 16.414290787170 Root 9 = 16.632756857344 Root 10 = 16.720317963591 Norms of the Right Residuals Root I= 1 Norm= 6.45D-05 Max= 1.09D-05 Root I= 2 Norm= 5.04D-04 Max= 1.28D-04 Root I= 3 Norm= 2.02D-04 Max= 2.74D-05 Root I= 4 Norm= 8.24D-04 Max= 1.72D-04 Root I= 5 Norm= 1.57D-04 Max= 2.18D-05 Root I= 6 Norm= 1.57D-04 Max= 2.76D-05 Root I= 7 Norm= 4.26D-04 Max= 4.83D-05 Root I= 8 Norm= 4.26D-04 Max= 5.70D-05 Root I= 9 Norm= 8.70D-04 Max= 2.25D-04 Root I= 10 Norm= 3.58D-04 Max= 5.54D-05 New vectors created: 10 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 76, NOld= 66, NNew= 10 Right eigenvalues (eV) at iteration 7 Root 1 = 8.371038016378 Root 2 = 8.474903469227 Root 3 = 12.942829799581 Root 4 = 13.117727894230 Root 5 = 16.224525760122 Root 6 = 16.224525760122 Root 7 = 16.414245942961 Root 8 = 16.414245943234 Root 9 = 16.632542369189 Root 10 = 16.720340548014 Norms of the Right Residuals Root I= 1 Norm= 6.21D-06 Max= 1.05D-06 Root I= 2 Norm= 4.35D-05 Max= 1.15D-05 Root I= 3 Norm= 2.20D-05 Max= 3.97D-06 Root I= 4 Norm= 8.05D-05 Max= 1.76D-05 Root I= 5 Norm= 3.82D-05 Max= 6.17D-06 Root I= 6 Norm= 4.10D-05 Max= 8.28D-06 Root I= 7 Norm= 6.89D-05 Max= 8.05D-06 Root I= 8 Norm= 6.89D-05 Max= 1.02D-05 Root I= 9 Norm= 9.84D-05 Max= 3.31D-05 Root I= 10 Norm= 4.34D-05 Max= 7.18D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 85, NOld= 76, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 8.371037991439 Root 2 = 8.474911400209 Root 3 = 12.942829355692 Root 4 = 13.117722916197 Root 5 = 16.224527310978 Root 6 = 16.224527310978 Root 7 = 16.414243155844 Root 8 = 16.414243156019 Root 9 = 16.632561770838 Root 10 = 16.720338560688 Norms of the Right Residuals Root I= 1 Norm= 4.24D-06 Max= 9.76D-07 Root I= 2 Norm= 7.20D-06 Max= 1.51D-06 Root I= 3 Norm= 2.49D-06 Max= 5.32D-07 Root I= 4 Norm= 1.36D-05 Max= 2.83D-06 Root I= 5 Norm= 5.73D-06 Max= 1.10D-06 Root I= 6 Norm= 5.58D-06 Max= 8.28D-07 Root I= 7 Norm= 5.77D-06 Max= 8.35D-07 Root I= 8 Norm= 5.77D-06 Max= 7.79D-07 Root I= 9 Norm= 1.73D-05 Max= 5.15D-06 Root I= 10 Norm= 5.71D-06 Max= 1.24D-06 New vectors created: 7 Right Eigenvector. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 85, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 8.371037991439 Root 2 = 8.474912298923 Root 3 = 12.942829355692 Root 4 = 13.117723278009 Root 5 = 16.224528362821 Root 6 = 16.224528364340 Root 7 = 16.414243399836 Root 8 = 16.414243399836 Root 9 = 16.632563690014 Root 10 = 16.720338560688 Norms of the Right Residuals Root I= 1 Norm= 4.24D-06 Max= 9.76D-07 Root I= 2 Norm= 8.72D-07 Max= 1.45D-07 Root I= 3 Norm= 2.49D-06 Max= 5.32D-07 Root I= 4 Norm= 2.05D-06 Max= 3.14D-07 Root I= 5 Norm= 7.66D-07 Max= 1.26D-07 Root I= 6 Norm= 7.60D-07 Max= 1.20D-07 Root I= 7 Norm= 1.43D-06 Max= 2.23D-07 Root I= 8 Norm= 1.42D-06 Max= 2.76D-07 Root I= 9 Norm= 2.55D-06 Max= 3.55D-07 Root I= 10 Norm= 5.71D-06 Max= 1.24D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 96, NOld= 92, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 8.371037991439 Root 2 = 8.474912298923 Root 3 = 12.942829355691 Root 4 = 13.117723278009 Root 5 = 16.224528551525 Root 6 = 16.224528554795 Root 7 = 16.414243503937 Root 8 = 16.414243504857 Root 9 = 16.632563690014 Root 10 = 16.720338560688 Norms of the Right Residuals Root I= 1 Norm= 4.24D-06 Max= 9.76D-07 Root I= 2 Norm= 8.72D-07 Max= 1.45D-07 Root I= 3 Norm= 2.49D-06 Max= 5.32D-07 Root I= 4 Norm= 2.05D-06 Max= 3.14D-07 Root I= 5 Norm= 1.94D-07 Max= 2.74D-08 Root I= 6 Norm= 1.66D-07 Max= 2.80D-08 Root I= 7 Norm= 4.30D-07 Max= 7.95D-08 Root I= 8 Norm= 4.04D-07 Max= 6.78D-08 Root I= 9 Norm= 2.55D-06 Max= 3.55D-07 Root I= 10 Norm= 5.71D-06 Max= 1.24D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 100, NOld= 96, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.371037991439 Root 2 = 8.474912298923 Root 3 = 12.942829355692 Root 4 = 13.117723278009 Root 5 = 16.224528552272 Root 6 = 16.224528554142 Root 7 = 16.414243517817 Root 8 = 16.414243523527 Root 9 = 16.632563690014 Root 10 = 16.720338560688 Norms of the Right Residuals Root I= 1 Norm= 4.24D-06 Max= 9.76D-07 Root I= 2 Norm= 8.72D-07 Max= 1.45D-07 Root I= 3 Norm= 2.49D-06 Max= 5.32D-07 Root I= 4 Norm= 2.05D-06 Max= 3.14D-07 Root I= 5 Norm= 1.62D-07 Max= 2.78D-08 Root I= 6 Norm= 1.42D-07 Max= 2.67D-08 Root I= 7 Norm= 2.27D-07 Max= 3.46D-08 Root I= 8 Norm= 1.09D-07 Max= 1.60D-08 Root I= 9 Norm= 2.55D-06 Max= 3.55D-07 Root I= 10 Norm= 5.71D-06 Max= 1.24D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 103, NOld= 100, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 8.371037991439 Root 2 = 8.474912298923 Root 3 = 12.942829355692 Root 4 = 13.117723278009 Root 5 = 16.224528554115 Root 6 = 16.224528555672 Root 7 = 16.414243529193 Root 8 = 16.414243530758 Root 9 = 16.632563690014 Root 10 = 16.720338560688 Norms of the Right Residuals Root I= 1 Norm= 4.24D-06 Max= 9.76D-07 Root I= 2 Norm= 8.72D-07 Max= 1.45D-07 Root I= 3 Norm= 2.49D-06 Max= 5.32D-07 Root I= 4 Norm= 2.05D-06 Max= 3.14D-07 Root I= 5 Norm= 1.55D-07 Max= 2.84D-08 Root I= 6 Norm= 1.60D-07 Max= 2.84D-08 Root I= 7 Norm= 1.44D-07 Max= 2.31D-08 Root I= 8 Norm= 1.05D-07 Max= 1.66D-08 Root I= 9 Norm= 2.55D-06 Max= 3.55D-07 Root I= 10 Norm= 5.71D-06 Max= 1.24D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 103, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 8.371037991439 Root 2 = 8.474912298923 Root 3 = 12.942829355691 Root 4 = 13.117723278009 Root 5 = 16.224528555698 Root 6 = 16.224528556374 Root 7 = 16.414243529837 Root 8 = 16.414243530887 Root 9 = 16.632563690014 Root 10 = 16.720338560688 Norms of the Right Residuals Root I= 1 Norm= 4.24D-06 Max= 9.76D-07 Root I= 2 Norm= 8.72D-07 Max= 1.45D-07 Root I= 3 Norm= 2.49D-06 Max= 5.32D-07 Root I= 4 Norm= 2.05D-06 Max= 3.14D-07 Root I= 5 Norm= 1.49D-07 Max= 2.57D-08 Root I= 6 Norm= 1.57D-07 Max= 2.98D-08 Root I= 7 Norm= 1.28D-07 Max= 2.14D-08 Root I= 8 Norm= 1.15D-07 Max= 1.94D-08 Root I= 9 Norm= 2.55D-06 Max= 3.55D-07 Root I= 10 Norm= 5.71D-06 Max= 1.24D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 107, NOld= 106, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 8.371037991439 Root 2 = 8.474912298923 Root 3 = 12.942829355692 Root 4 = 13.117723278009 Root 5 = 16.224528555216 Root 6 = 16.224528556402 Root 7 = 16.414243529837 Root 8 = 16.414243530888 Root 9 = 16.632563690014 Root 10 = 16.720338560688 Norms of the Right Residuals Root I= 1 Norm= 4.24D-06 Max= 9.76D-07 Root I= 2 Norm= 8.72D-07 Max= 1.45D-07 Root I= 3 Norm= 2.49D-06 Max= 5.32D-07 Root I= 4 Norm= 2.05D-06 Max= 3.14D-07 Root I= 5 Norm= 1.38D-07 Max= 2.62D-08 Root I= 6 Norm= 1.53D-07 Max= 2.82D-08 Root I= 7 Norm= 1.28D-07 Max= 2.14D-08 Root I= 8 Norm= 1.15D-07 Max= 1.94D-08 Root I= 9 Norm= 2.55D-06 Max= 3.55D-07 Root I= 10 Norm= 5.71D-06 Max= 1.24D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.307629999061 8.371037991439 148.110888600423 2 0.311447309787 8.474912298923 146.295540495151 3 0.475640247554 12.942829355692 95.793728044074 4 0.482067481215 13.117723278009 94.516544460006 5 0.596240479294 16.224528555216 76.417744355437 6 0.596240479337 16.224528556402 76.417744349851 7 0.603212376629 16.414243529837 75.534512033181 8 0.603212376667 16.414243530888 75.534512028344 9 0.611235495236 16.632563690014 74.543040900206 10 0.614461162520 16.720338560688 74.151720727419 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.3710 eV 148.11 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.649353 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.649353 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.217512 1 1 1 1 2 1 5 1 0.137878 1 1 1 1 3 1 2 1 0.217512 1 1 1 1 5 1 2 1 0.137878 ---------------------------------------------- Excited State 2: Singlet-A 8.4749 eV 146.30 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.204791 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.204791 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.934106 ---------------------------------------------- Excited State 3: Singlet-A 12.9428 eV 95.79 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.529375 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.529375 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.438187 1 1 1 1 2 1 5 1 -0.111628 1 1 1 1 3 1 2 1 0.438187 1 1 1 1 5 1 2 1 -0.111628 ---------------------------------------------- Excited State 4: Singlet-A 13.1177 eV 94.52 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.491217 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.491217 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.254909 1 1 1 1 2 1 4 1 -0.441114 1 1 1 1 4 1 2 1 -0.441114 1 1 1 1 4 1 4 1 -0.179996 ---------------------------------------------- Excited State 5: Singlet-A 16.2245 eV 76.42 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.460724 1 1 9 1 0.148516 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.460724 1 1 9 1 0.148516 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.429502 1 1 1 1 2 1 7 1 -0.267741 1 1 1 1 6 1 2 1 -0.429502 1 1 1 1 7 1 2 1 -0.267741 ---------------------------------------------- Excited State 6: Singlet-A 16.2245 eV 76.42 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.482093 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.482093 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.166876 1 1 1 1 2 1 7 1 -0.477818 1 1 1 1 6 1 2 1 0.166876 1 1 1 1 7 1 2 1 -0.477818 ---------------------------------------------- Excited State 7: Singlet-A 16.4142 eV 75.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.301038 1 1 7 1 0.465614 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.301038 1 1 7 1 0.465614 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.138428 1 1 1 1 2 1 9 1 -0.406332 1 1 1 1 8 1 2 1 0.138428 1 1 1 1 9 1 2 1 -0.406332 ---------------------------------------------- Excited State 8: Singlet-A 16.4142 eV 75.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.487720 1 1 7 1 0.263723 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.487720 1 1 7 1 0.263723 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.415909 1 1 1 1 2 1 9 1 -0.106245 1 1 1 1 8 1 2 1 -0.415909 1 1 1 1 9 1 2 1 -0.106245 ---------------------------------------------- Excited State 9: Singlet-A 16.6326 eV 74.54 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.116027 1 1 5 1 0.611398 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.116027 1 1 5 1 0.611398 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.220090 1 1 1 1 2 1 10 1 -0.278216 1 1 1 1 10 1 2 1 -0.278216 ---------------------------------------------- Excited State 10: Singlet-A 16.7203 eV 74.15 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.129711 1 1 10 1 0.320560 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.129711 1 1 10 1 0.320560 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.138657 1 1 1 1 2 1 5 1 -0.588678 1 1 1 1 3 1 2 1 -0.138657 1 1 1 1 5 1 2 1 -0.588678 Total Energy, E(EOM-CCSD) = -0.387347128414 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:05:44 2020, MaxMem= 33554432 cpu: 7.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 48 5.480206 Leave Link 108 at Fri Dec 4 13:05:45 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.900000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.900000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 119.2521047 119.2521047 Leave Link 202 at Fri Dec 4 13:05:45 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1824748995 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:05:45 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.76D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:05:46 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:05:46 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:05:46 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.954769342702031 Leave Link 401 at Fri Dec 4 13:05:47 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071600. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.839921154224247 DIIS: error= 4.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.839921154224247 IErMin= 1 ErrMin= 4.20D-04 ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 1.59D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.292 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=1.11D-03 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: E=-0.839925035752307 Delta-E= -0.000003881528 Rises=F Damp=F DIIS: error= 5.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.839925035752307 IErMin= 2 ErrMin= 5.77D-05 ErrMax= 5.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-08 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D+00 0.117D+01 Coeff: -0.171D+00 0.117D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=3.32D-04 DE=-3.88D-06 OVMax= 3.98D-04 Cycle 3 Pass 1 IDiag 1: E=-0.839925226403720 Delta-E= -0.000000190651 Rises=F Damp=F DIIS: error= 6.57D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.839925226403720 IErMin= 3 ErrMin= 6.57D-06 ErrMax= 6.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-10 BMatP= 5.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-01-0.233D+00 0.121D+01 Coeff: 0.258D-01-0.233D+00 0.121D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=4.65D-05 DE=-1.91D-07 OVMax= 4.90D-05 Cycle 4 Pass 1 IDiag 1: E=-0.839925228891442 Delta-E= -0.000000002488 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.839925228891442 IErMin= 4 ErrMin= 3.48D-07 ErrMax= 3.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 6.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-02 0.249D-01-0.161D+00 0.114D+01 Coeff: -0.248D-02 0.249D-01-0.161D+00 0.114D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.45D-06 DE=-2.49D-09 OVMax= 2.06D-06 Cycle 5 Pass 1 IDiag 1: E=-0.839925228897090 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.85D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.839925228897090 IErMin= 5 ErrMin= 2.85D-08 ErrMax= 2.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-15 BMatP= 2.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.326D-02 0.216D-01-0.178D+00 0.116D+01 Coeff: 0.315D-03-0.326D-02 0.216D-01-0.178D+00 0.116D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=6.59D-09 MaxDP=8.90D-08 DE=-5.65D-12 OVMax= 1.43D-07 SCF Done: E(RHF) = -0.839925228897 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.2754 KE= 6.585478523654D-01 PE=-2.033406347051D+00 EE= 3.524583662745D-01 Leave Link 502 at Fri Dec 4 13:05:48 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12355751D+02 Leave Link 801 at Fri Dec 4 13:05:48 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 5.408697436066062 Root 2 : 11.515470968598720 Root 3 : 12.208615380490980 Root 4 : 14.274956781143490 Root 5 : 15.808222466836700 Root 6 : 15.808222466836740 Root 7 : 16.797335995865530 Root 8 : 16.797335995865620 Root 9 : 20.432311370339300 Root 10 : 32.449472421361410 Root 11 : 34.313657518540300 Root 12 : 49.650397221688840 Root 13 : 50.153069245033290 Root 14 : 50.153069245033930 Root 15 : 51.654828802209270 Root 16 : 51.654828802209930 Root 17 : 52.457749757624770 Root 18 : 56.479751435077160 Root 19 : 56.479751435077330 Root 20 : 56.578374387932210 Root 21 : 56.578381289565860 Root 22 : 56.590194109074400 Root 23 : 56.590194109074450 Root 24 : 56.679430159932110 Root 25 : 56.784542177468570 Root 26 : 56.784542177468750 Root 27 : 61.215733930090520 Root 28 : 82.468732767235680 Root 29 : 84.366939507675550 Root 30 : 119.317667204565400 Root 31 : 119.317667204566500 Root 32 : 120.609287470636900 Root 33 : 120.609287470638300 Root 34 : 120.680489174666600 Root 35 : 123.099640939921300 Root 36 : 162.723097433594600 Root 37 : 162.723097433595700 Root 38 : 162.723868864059200 Root 39 : 162.723868864059500 Root 40 : 162.731302785730800 Iteration 2 Dimension 62 NMult 40 NNew 22 CISAX will form 22 AO SS matrices at one time. NMat= 22 NSing= 22 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.133658842457494 Root 6 not converged, maximum delta is 0.133658842457495 Root 7 not converged, maximum delta is 0.109991513648485 Root 8 not converged, maximum delta is 0.109991513648486 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.408660893585657 Change is -0.000036542480405 Root 2 : 11.515424917878130 Change is -0.000046050720593 Root 3 : 12.208562216368620 Change is -0.000053164122360 Root 4 : 14.274941098912840 Change is -0.000015682230651 Root 5 : 15.808215352191470 Change is -0.000007114645225 Root 6 : 15.808215352191600 Change is -0.000007114645135 Root 7 : 16.797327614171570 Change is -0.000008381693965 Root 8 : 16.797327614171730 Change is -0.000008381693892 Root 9 : 20.432298476329510 Change is -0.000012894009792 Root 10 : 32.449358948152120 Change is -0.000113473209287 Root 11 : 34.313533434458850 Change is -0.000124084081446 Root 12 : 49.650337624964290 Change is -0.000059596724557 Root 13 : 50.153006766754470 Change is -0.000062478278815 Root 14 : 50.153006766754920 Change is -0.000062478279015 Root 15 : 51.654763265167990 Change is -0.000065537041286 Root 16 : 51.654763265168360 Change is -0.000065537041570 Root 17 : 52.457652947795300 Change is -0.000096809829467 Root 18 : 56.479634315273880 Change is -0.000117119803285 Root 19 : 56.479634315273980 Change is -0.000117119803346 Root 20 : 56.578245672509910 Change is -0.000128715422306 Root 21 : 56.578245677570860 Change is -0.000135611995008 Root 22 : 56.590056077343820 Change is -0.000138031730576 Root 23 : 56.590056077343920 Change is -0.000138031730540 Root 24 : 56.679289628173950 Change is -0.000140531758162 Root 25 : 56.784413132634680 Change is -0.000129044833886 Root 26 : 56.784413132634820 Change is -0.000129044833935 Root 27 : 61.215609352447680 Change is -0.000124577642837 Root 28 : 82.468086042271140 Change is -0.000646724964528 Root 29 : 84.366302013793330 Change is -0.000637493882227 Root 30 : 119.317239134466300 Change is -0.000428070099018 Root 31 : 119.317239134467500 Change is -0.000428070099042 Root 32 : 120.608854315058100 Change is -0.000433155578728 Root 33 : 120.608854315059700 Change is -0.000433155578655 Root 34 : 120.680067002990800 Change is -0.000422171675800 Root 35 : 123.099217156470200 Change is -0.000423783451104 Root 36 : 162.723095987640100 Change is -0.000001445954449 Root 37 : 162.723095987641200 Change is -0.000001445954570 Root 38 : 162.723868081161700 Change is -0.000000782897511 Root 39 : 162.723868081161900 Change is -0.000000782897656 Root 40 : 162.731302156062600 Change is -0.000000629668284 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.8772 15.0327 1.9920 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1649 0.0272 0.0081 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.3407 -1.4725 0.0000 2.2844 0.8847 6 1.4725 0.3407 0.0000 2.2844 0.8847 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.7587 0.5756 0.2881 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1639 0.0269 0.0901 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1670 0.0279 0.0414 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.1309 0.5656 0.0000 0.3370 0.3867 6 -0.5656 -0.1309 0.0000 0.3370 0.3867 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4509 0.2033 0.1805 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 -1.5497 -0.3586 0.0000 6 0.3586 -1.5497 0.0000 7 -0.0455 1.4418 0.0000 8 -1.4418 -0.0455 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.8981 0.0000 0.0000 0.0000 2 -0.8002 -0.8002 -0.0893 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.9152 0.0000 0.0000 0.0000 4 0.2036 0.2036 2.9547 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -0.3586 1.5497 6 0.0000 0.0000 0.0000 0.0000 -1.5497 -0.3586 7 0.0000 0.0000 0.0000 0.0000 1.7001 0.0537 8 0.0000 0.0000 0.0000 0.0000 -0.0537 1.7001 9 0.0000 0.0000 -2.4711 0.0000 0.0000 0.0000 10 0.0236 0.0236 0.6496 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 373.3991 -373.4007 0.0000 -0.0005 6 -373.4007 373.3991 0.0000 -0.0005 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6354 0.6354 0.4236 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0275 -0.0275 -0.0184 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.0446 -0.8328 0.0000 0.8774 0.5849 6 -0.8328 -0.0446 0.0000 0.8774 0.5849 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3421 0.3421 0.2281 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.4087 eV 229.23 nm f=1.9920 =0.000 1 -> 2 0.69692 1 -> 4 -0.11569 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.5154 eV 107.67 nm f=0.0000 =0.000 1 -> 3 0.70287 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.2086 eV 101.56 nm f=0.0081 =0.000 1 -> 2 0.11507 1 -> 4 0.69710 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.2749 eV 86.85 nm f=0.0000 =0.000 1 -> 5 0.70287 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.8082 eV 78.43 nm f=0.8847 =0.000 1 -> 6 0.49540 1 -> 7 -0.50451 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.8082 eV 78.43 nm f=0.8847 =0.000 1 -> 6 0.50451 1 -> 7 0.49540 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.7973 eV 73.81 nm f=0.0000 =0.000 1 -> 8 0.65433 1 -> 9 -0.26791 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.7973 eV 73.81 nm f=0.0000 =0.000 1 -> 8 0.26791 1 -> 9 0.65433 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 20.4323 eV 60.68 nm f=0.2881 =0.000 1 -> 10 0.70577 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.4494 eV 38.21 nm f=0.0000 =0.000 1 -> 11 0.70687 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.352566822023 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:05:53 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12355751D+02 Leave Link 801 at Fri Dec 4 13:05:53 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276201 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1689875589D+00 E2= -0.9045094851D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1081197280D+01 E2 = -0.9045094851D-01 EUMP2 = -0.93037617740410D+00 Leave Link 804 at Fri Dec 4 13:05:53 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.15285085D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.2846523D-01 conv= 1.00D-06. RLE energy= -0.1363550987 E3= -0.46068236D-01 EUMP3= -0.97644441344D+00 E4(DQ)= -0.25465126D-01 UMP4(DQ)= -0.10019095394D+01 E4(SDQ)= -0.33456998D-01 UMP4(SDQ)= -0.10099014112D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.12090324 E(Corr)= -0.96082847084 NORM(A)= 0.12411303D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0019586D-01 conv= 1.00D-06. RLE energy= -0.1767011717 DE(Corr)= -0.15554478 E(CORR)= -0.99547000848 Delta=-3.46D-02 NORM(A)= 0.13935923D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.5384574D-02 conv= 1.00D-06. RLE energy= -0.1526693380 DE(Corr)= -0.16332043 E(CORR)= -1.0032456565 Delta=-7.78D-03 NORM(A)= 0.12965457D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.7552379D-02 conv= 1.00D-06. RLE energy= -0.1645908987 DE(Corr)= -0.15928655 E(CORR)= -0.99921177720 Delta= 4.03D-03 NORM(A)= 0.13446084D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3557561D-02 conv= 1.00D-06. RLE energy= -0.1615825087 DE(Corr)= -0.16238368 E(CORR)= -1.0023089099 Delta=-3.10D-03 NORM(A)= 0.13317575D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7945570D-04 conv= 1.00D-06. RLE energy= -0.1616197163 DE(Corr)= -0.16158634 E(CORR)= -1.0015115665 Delta= 7.97D-04 NORM(A)= 0.13319418D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.3768131D-05 conv= 1.00D-06. RLE energy= -0.1616075346 DE(Corr)= -0.16161627 E(CORR)= -1.0015414957 Delta=-2.99D-05 NORM(A)= 0.13318905D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.8840670D-05 conv= 1.00D-06. RLE energy= -0.1616181672 DE(Corr)= -0.16161422 E(CORR)= -1.0015394450 Delta= 2.05D-06 NORM(A)= 0.13319336D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.4330852D-06 conv= 1.00D-06. RLE energy= -0.1616156157 DE(Corr)= -0.16161652 E(CORR)= -1.0015417478 Delta=-2.30D-06 NORM(A)= 0.13319233D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2719074D-06 conv= 1.00D-06. RLE energy= -0.1616161524 DE(Corr)= -0.16161602 E(CORR)= -1.0015412478 Delta= 5.00D-07 NORM(A)= 0.13319255D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7374564D-07 conv= 1.00D-06. RLE energy= -0.1616161292 DE(Corr)= -0.16161613 E(CORR)= -1.0015413557 Delta=-1.08D-07 NORM(A)= 0.13319253D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.9040280D-08 conv= 1.00D-06. RLE energy= -0.1616161188 DE(Corr)= -0.16161612 E(CORR)= -1.0015413490 Delta= 6.74D-09 NORM(A)= 0.13319253D+01 CI/CC converged in 12 iterations to DelEn= 6.74D-09 Conv= 1.00D-08 ErrA1= 5.90D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.141292D+00 ABAB 1 1 2 2 -0.823727D+00 ABAB 1 1 2 4 -0.147203D+00 ABAB 1 1 4 2 -0.147203D+00 Largest amplitude= 8.24D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.010185229144 Root 2 = 15.617400558640 Root 3 = 16.746386928043 Root 4 = 18.428935215948 Root 5 = 20.018738855829 Root 6 = 20.018738855829 Root 7 = 21.053948048366 Root 8 = 21.053948048366 Root 9 = 24.744179271143 Root 10 = 36.885994290043 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.31D-01 Max= 7.44D-02 Root I= 2 Norm= 4.57D-01 Max= 1.79D-01 Root I= 3 Norm= 4.77D-01 Max= 1.37D-01 Root I= 4 Norm= 3.27D-01 Max= 1.43D-01 Root I= 5 Norm= 3.76D-01 Max= 1.31D-01 Root I= 6 Norm= 3.76D-01 Max= 1.70D-01 Root I= 7 Norm= 3.68D-01 Max= 1.23D-01 Root I= 8 Norm= 3.70D-01 Max= 1.29D-01 Root I= 9 Norm= 3.99D-01 Max= 1.55D-01 Root I= 10 Norm= 5.61D-01 Max= 1.92D-01 Root I= 11 Norm= 8.81D-01 Max= 7.90D-01 Root I= 12 Norm= 8.81D-01 Max= 6.19D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 8.525727483229 Root 2 = 10.827651906124 Root 3 = 13.311798802308 Root 4 = 14.454579633804 Root 5 = 16.664276943589 Root 6 = 16.664276943589 Root 7 = 16.707269723157 Root 8 = 16.707269723157 Root 9 = 16.982412832100 Root 10 = 17.194447124129 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.59D-01 Max= 4.21D-02 Root I= 2 Norm= 3.09D-01 Max= 7.78D-02 Root I= 3 Norm= 2.07D-01 Max= 6.60D-02 Root I= 4 Norm= 3.36D-01 Max= 8.61D-02 Root I= 5 Norm= 1.05D-01 Max= 5.68D-02 Root I= 6 Norm= 1.05D-01 Max= 5.04D-02 Root I= 7 Norm= 2.31D-01 Max= 4.90D-02 Root I= 8 Norm= 2.32D-01 Max= 5.05D-02 Root I= 9 Norm= 1.55D-01 Max= 3.14D-02 Root I= 10 Norm= 2.52D-01 Max= 5.28D-02 Root I= 11 Norm= 6.72D-01 Max= 4.01D-01 Root I= 12 Norm= 6.72D-01 Max= 4.53D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 8.427850645380 Root 2 = 8.796053260951 Root 3 = 12.967014105958 Root 4 = 13.315349132066 Root 5 = 16.264741473764 Root 6 = 16.264741473764 Root 7 = 16.439119300421 Root 8 = 16.439119300421 Root 9 = 16.626801670980 Root 10 = 16.639552802327 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 2.98D-02 Max= 6.90D-03 Root I= 2 Norm= 1.57D-01 Max= 2.59D-02 Root I= 3 Norm= 4.67D-02 Max= 1.04D-02 Root I= 4 Norm= 1.20D-01 Max= 2.25D-02 Root I= 5 Norm= 4.81D-02 Max= 8.46D-03 Root I= 6 Norm= 4.97D-02 Max= 7.79D-03 Root I= 7 Norm= 3.03D-02 Max= 1.00D-02 Root I= 8 Norm= 3.03D-02 Max= 9.31D-03 Root I= 9 Norm= 9.50D-02 Max= 1.48D-02 Root I= 10 Norm= 3.78D-02 Max= 6.68D-03 Root I= 11 Norm= 7.27D-01 Max= 3.68D-01 Root I= 12 Norm= 7.27D-01 Max= 4.78D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 8.426826545097 Root 2 = 8.527029683029 Root 3 = 12.957183964816 Root 4 = 13.138659097900 Root 5 = 16.236418937808 Root 6 = 16.236418937808 Root 7 = 16.418747505107 Root 8 = 16.418747505107 Root 9 = 16.574381001919 Root 10 = 16.619825396813 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.92D-03 Max= 9.76D-04 Root I= 2 Norm= 2.39D-02 Max= 3.75D-03 Root I= 3 Norm= 7.03D-03 Max= 1.65D-03 Root I= 4 Norm= 2.83D-02 Max= 5.83D-03 Root I= 5 Norm= 1.44D-02 Max= 3.04D-03 Root I= 6 Norm= 1.44D-02 Max= 3.05D-03 Root I= 7 Norm= 6.25D-03 Max= 1.57D-03 Root I= 8 Norm= 6.25D-03 Max= 1.47D-03 Root I= 9 Norm= 1.68D-02 Max= 2.93D-03 Root I= 10 Norm= 9.00D-03 Max= 1.84D-03 Root I= 11 Norm= 6.37D-01 Max= 4.12D-01 Root I= 12 Norm= 6.37D-01 Max= 3.70D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 8.426888652413 Root 2 = 8.517412243760 Root 3 = 12.953774888333 Root 4 = 13.115672586401 Root 5 = 16.222754882883 Root 6 = 16.222754882883 Root 7 = 16.415388826479 Root 8 = 16.415388826479 Root 9 = 16.569808960551 Root 10 = 16.613955615622 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.46D-04 Max= 7.71D-05 Root I= 2 Norm= 2.53D-03 Max= 3.93D-04 Root I= 3 Norm= 1.19D-03 Max= 2.66D-04 Root I= 4 Norm= 4.90D-03 Max= 9.99D-04 Root I= 5 Norm= 2.89D-03 Max= 4.68D-04 Root I= 6 Norm= 2.89D-03 Max= 4.21D-04 Root I= 7 Norm= 1.03D-03 Max= 2.69D-04 Root I= 8 Norm= 1.03D-03 Max= 2.66D-04 Root I= 9 Norm= 2.33D-03 Max= 5.39D-04 Root I= 10 Norm= 2.14D-03 Max= 3.00D-04 Root I= 11 Norm= 6.23D-01 Max= 3.53D-01 Root I= 12 Norm= 6.23D-01 Max= 3.66D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 8.426887263472 Root 2 = 8.517293093953 Root 3 = 12.953245251882 Root 4 = 13.114843743352 Root 5 = 16.222070802493 Root 6 = 16.222070802502 Root 7 = 16.415252870699 Root 8 = 16.415252870699 Root 9 = 16.569115447415 Root 10 = 16.613718804595 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.34D-05 Max= 1.07D-05 Root I= 2 Norm= 3.67D-04 Max= 6.74D-05 Root I= 3 Norm= 1.86D-04 Max= 2.64D-05 Root I= 4 Norm= 8.81D-04 Max= 1.60D-04 Root I= 5 Norm= 4.04D-04 Max= 5.79D-05 Root I= 6 Norm= 4.05D-04 Max= 6.47D-05 Root I= 7 Norm= 1.21D-04 Max= 2.22D-05 Root I= 8 Norm= 1.21D-04 Max= 1.86D-05 Root I= 9 Norm= 4.47D-04 Max= 1.12D-04 Root I= 10 Norm= 3.35D-04 Max= 5.32D-05 Root I= 11 Norm= 6.69D-01 Max= 3.67D-01 Root I= 12 Norm= 6.69D-01 Max= 4.40D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 8.426887472903 Root 2 = 8.517280701661 Root 3 = 12.953205948198 Root 4 = 13.114740961564 Root 5 = 16.222019121743 Root 6 = 16.222019121743 Root 7 = 16.415296028443 Root 8 = 16.415296028443 Root 9 = 16.568968821282 Root 10 = 16.613733048935 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.13D-06 Max= 1.06D-06 Root I= 2 Norm= 4.13D-05 Max= 9.07D-06 Root I= 3 Norm= 1.99D-05 Max= 3.59D-06 Root I= 4 Norm= 1.07D-04 Max= 2.24D-05 Root I= 5 Norm= 5.25D-05 Max= 6.90D-06 Root I= 6 Norm= 5.37D-05 Max= 7.78D-06 Root I= 7 Norm= 1.59D-05 Max= 3.05D-06 Root I= 8 Norm= 1.59D-05 Max= 3.03D-06 Root I= 9 Norm= 1.18D-04 Max= 2.26D-05 Root I= 10 Norm= 3.98D-05 Max= 6.62D-06 Root I= 11 Norm= 6.29D-01 Max= 3.83D-01 Root I= 12 Norm= 6.29D-01 Max= 4.07D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 93, NOld= 82, NNew= 11 Right eigenvalues (eV) at iteration 8 Root 1 = 8.426887439359 Root 2 = 8.517280123966 Root 3 = 12.953205553707 Root 4 = 13.114740799865 Root 5 = 16.222013688086 Root 6 = 16.222013688086 Root 7 = 16.415295819785 Root 8 = 16.415295819785 Root 9 = 16.568961571421 Root 10 = 16.613730687173 Norms of the Right Residuals Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 Root I= 2 Norm= 4.67D-06 Max= 7.60D-07 Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 Root I= 4 Norm= 1.35D-05 Max= 2.31D-06 Root I= 5 Norm= 6.48D-06 Max= 9.38D-07 Root I= 6 Norm= 7.41D-06 Max= 1.20D-06 Root I= 7 Norm= 2.42D-06 Max= 4.39D-07 Root I= 8 Norm= 2.42D-06 Max= 5.56D-07 Root I= 9 Norm= 1.87D-05 Max= 2.78D-06 Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 New vectors created: 6 Right Eigenvector. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 99, NOld= 93, NNew= 6 Right eigenvalues (eV) at iteration 9 Root 1 = 8.426887439359 Root 2 = 8.517280500196 Root 3 = 12.953205553707 Root 4 = 13.114741829579 Root 5 = 16.222013450187 Root 6 = 16.222013450498 Root 7 = 16.415295487673 Root 8 = 16.415295488517 Root 9 = 16.568964295893 Root 10 = 16.613730687173 Norms of the Right Residuals Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 Root I= 2 Norm= 1.79D-06 Max= 2.97D-07 Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 Root I= 4 Norm= 1.67D-06 Max= 2.20D-07 Root I= 5 Norm= 8.80D-07 Max= 1.50D-07 Root I= 6 Norm= 8.67D-07 Max= 1.34D-07 Root I= 7 Norm= 3.62D-07 Max= 5.59D-08 Root I= 8 Norm= 3.97D-07 Max= 5.72D-08 Root I= 9 Norm= 2.21D-06 Max= 3.49D-07 Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 104, NOld= 99, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 8.426887439359 Root 2 = 8.517280501487 Root 3 = 12.953205553707 Root 4 = 13.114741858556 Root 5 = 16.222013458744 Root 6 = 16.222013460123 Root 7 = 16.415295481035 Root 8 = 16.415295481339 Root 9 = 16.568964430441 Root 10 = 16.613730687173 Norms of the Right Residuals Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 Root I= 2 Norm= 1.75D-06 Max= 3.16D-07 Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 Root I= 4 Norm= 1.17D-06 Max= 1.57D-07 Root I= 5 Norm= 2.05D-07 Max= 3.40D-08 Root I= 6 Norm= 2.42D-07 Max= 3.15D-08 Root I= 7 Norm= 2.10D-07 Max= 3.59D-08 Root I= 8 Norm= 2.27D-07 Max= 3.63D-08 Root I= 9 Norm= 3.86D-07 Max= 7.69D-08 Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 New vectors created: 4 Right Eigenvector. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 104, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.426887439359 Root 2 = 8.517280501487 Root 3 = 12.953205553707 Root 4 = 13.114741858556 Root 5 = 16.222013478277 Root 6 = 16.222013480336 Root 7 = 16.415295475200 Root 8 = 16.415295479105 Root 9 = 16.568964430441 Root 10 = 16.613730687173 Norms of the Right Residuals Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 Root I= 2 Norm= 1.75D-06 Max= 3.16D-07 Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 Root I= 4 Norm= 1.17D-06 Max= 1.57D-07 Root I= 5 Norm= 1.70D-07 Max= 2.60D-08 Root I= 6 Norm= 1.53D-07 Max= 2.02D-08 Root I= 7 Norm= 1.22D-07 Max= 1.50D-08 Root I= 8 Norm= 1.25D-07 Max= 2.08D-08 Root I= 9 Norm= 3.86D-07 Max= 7.69D-08 Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 New vectors created: 3 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 108, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 8.426887439359 Root 2 = 8.517280501487 Root 3 = 12.953205553707 Root 4 = 13.114741858556 Root 5 = 16.222013487194 Root 6 = 16.222013488813 Root 7 = 16.415295475028 Root 8 = 16.415295475660 Root 9 = 16.568964430441 Root 10 = 16.613730687173 Norms of the Right Residuals Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 Root I= 2 Norm= 1.75D-06 Max= 3.16D-07 Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 Root I= 4 Norm= 1.17D-06 Max= 1.57D-07 Root I= 5 Norm= 1.72D-07 Max= 2.79D-08 Root I= 6 Norm= 1.72D-07 Max= 2.82D-08 Root I= 7 Norm= 1.32D-07 Max= 1.70D-08 Root I= 8 Norm= 1.29D-07 Max= 2.01D-08 Root I= 9 Norm= 3.86D-07 Max= 7.69D-08 Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 113, NOld= 111, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 8.426887439359 Root 2 = 8.517280501487 Root 3 = 12.953205553707 Root 4 = 13.114741858556 Root 5 = 16.222013489054 Root 6 = 16.222013489054 Root 7 = 16.415295475028 Root 8 = 16.415295475660 Root 9 = 16.568964430441 Root 10 = 16.613730687173 Norms of the Right Residuals Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 Root I= 2 Norm= 1.75D-06 Max= 3.16D-07 Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 Root I= 4 Norm= 1.17D-06 Max= 1.57D-07 Root I= 5 Norm= 1.77D-07 Max= 2.55D-08 Root I= 6 Norm= 1.66D-07 Max= 2.30D-08 Root I= 7 Norm= 1.32D-07 Max= 1.70D-08 Root I= 8 Norm= 1.30D-07 Max= 2.01D-08 Root I= 9 Norm= 3.86D-07 Max= 7.69D-08 Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 New vectors created: 2 Right Eigenvector. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 113, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 8.426887439359 Root 2 = 8.517280501487 Root 3 = 12.953205553707 Root 4 = 13.114741858556 Root 5 = 16.222013488504 Root 6 = 16.222013489958 Root 7 = 16.415295475028 Root 8 = 16.415295475660 Root 9 = 16.568964430441 Root 10 = 16.613730687173 Norms of the Right Residuals Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 Root I= 2 Norm= 1.75D-06 Max= 3.16D-07 Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 Root I= 4 Norm= 1.17D-06 Max= 1.57D-07 Root I= 5 Norm= 1.44D-07 Max= 2.21D-08 Root I= 6 Norm= 1.52D-07 Max= 2.35D-08 Root I= 7 Norm= 1.32D-07 Max= 1.70D-08 Root I= 8 Norm= 1.29D-07 Max= 2.01D-08 Root I= 9 Norm= 3.86D-07 Max= 7.69D-08 Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 New vectors created: 1 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 115, NNew= 1 Right eigenvalues (eV) at iteration 15 Root 1 = 8.426887439359 Root 2 = 8.517280501487 Root 3 = 12.953205553707 Root 4 = 13.114741858556 Root 5 = 16.222013488487 Root 6 = 16.222013490563 Root 7 = 16.415295475028 Root 8 = 16.415295475660 Root 9 = 16.568964430441 Root 10 = 16.613730687173 Norms of the Right Residuals Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 Root I= 2 Norm= 1.75D-06 Max= 3.16D-07 Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 Root I= 4 Norm= 1.17D-06 Max= 1.57D-07 Root I= 5 Norm= 1.31D-07 Max= 2.21D-08 Root I= 6 Norm= 1.37D-07 Max= 2.14D-08 Root I= 7 Norm= 1.32D-07 Max= 1.70D-08 Root I= 8 Norm= 1.30D-07 Max= 2.01D-08 Root I= 9 Norm= 3.86D-07 Max= 7.69D-08 Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.309682428595 8.426887439359 147.129279267356 2 0.313004312649 8.517280501487 145.567810664868 3 0.476021565831 12.953205553707 95.716992236346 4 0.481957916062 13.114741858556 94.538031231715 5 0.596148052288 16.222013488487 76.429592189647 6 0.596148052364 16.222013490563 76.429592179865 7 0.603251034905 16.415295475028 75.529671537508 8 0.603251034928 16.415295475660 75.529671534600 9 0.608898265351 16.568964430441 74.829171166673 10 0.610543395086 16.613730687173 74.627541445416 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.4269 eV 147.13 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.647907 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.647907 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.226632 1 1 1 1 2 1 5 1 -0.130040 1 1 1 1 3 1 2 1 -0.226632 1 1 1 1 5 1 2 1 -0.130040 ---------------------------------------------- Excited State 2: Singlet-A 8.5173 eV 145.57 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.208220 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.208220 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.934401 ---------------------------------------------- Excited State 3: Singlet-A 12.9532 eV 95.72 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.529144 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.529144 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.436917 1 1 1 1 2 1 5 1 0.116486 1 1 1 1 3 1 2 1 -0.436917 1 1 1 1 5 1 2 1 0.116486 ---------------------------------------------- Excited State 4: Singlet-A 13.1147 eV 94.54 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.486385 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.486385 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.256111 1 1 1 1 2 1 4 1 0.445539 1 1 1 1 4 1 2 1 0.445539 1 1 1 1 4 1 4 1 0.179014 ---------------------------------------------- Excited State 5: Singlet-A 16.2220 eV 76.43 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.174373 1 1 9 1 -0.453432 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.174373 1 1 9 1 -0.453432 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.285774 1 1 1 1 2 1 7 1 0.415969 1 1 1 1 6 1 2 1 -0.285774 1 1 1 1 7 1 2 1 0.415969 ---------------------------------------------- Excited State 6: Singlet-A 16.2220 eV 76.43 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.456049 1 1 9 1 0.167409 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.456049 1 1 9 1 0.167409 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.124811 1 1 1 1 2 1 7 1 -0.488998 1 1 1 1 6 1 2 1 -0.124811 1 1 1 1 7 1 2 1 -0.488998 ---------------------------------------------- Excited State 7: Singlet-A 16.4153 eV 75.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.295624 1 1 7 1 -0.463369 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.295624 1 1 7 1 -0.463369 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.170048 1 1 1 1 2 1 9 1 0.400865 1 1 1 1 8 1 2 1 0.170048 1 1 1 1 9 1 2 1 0.400865 ---------------------------------------------- Excited State 8: Singlet-A 16.4153 eV 75.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.549523 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.549523 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.253832 1 1 1 1 2 1 9 1 -0.353806 1 1 1 1 8 1 2 1 0.253832 1 1 1 1 9 1 2 1 -0.353806 ---------------------------------------------- Excited State 9: Singlet-A 16.5690 eV 74.83 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.132722 1 1 5 1 0.603028 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.132722 1 1 5 1 0.603028 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.218822 1 1 1 1 2 1 10 1 -0.285791 1 1 1 1 10 1 2 1 -0.285791 ---------------------------------------------- Excited State 10: Singlet-A 16.6137 eV 74.63 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.130420 1 1 10 1 0.325840 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.130420 1 1 10 1 0.325840 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.158479 1 1 1 1 2 1 5 1 -0.580903 1 1 1 1 3 1 2 1 -0.158479 1 1 1 1 5 1 2 1 -0.580903 Total Energy, E(EOM-CCSD) = -0.390997953919 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:06:45 2020, MaxMem= 33554432 cpu: 7.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 49 5.574692 Leave Link 108 at Fri Dec 4 13:06:45 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.950000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.950000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 115.2439185 115.2439185 Leave Link 202 at Fri Dec 4 13:06:45 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1793821046 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:06:45 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.77D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:06:45 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:06:45 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:06:46 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.952957042810103 Leave Link 401 at Fri Dec 4 13:06:46 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071600. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.836676519190978 DIIS: error= 3.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.836676519190978 IErMin= 1 ErrMin= 3.88D-04 ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 1.41D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.278 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 106 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV. RMSDP=4.70D-05 MaxDP=1.08D-03 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: E=-0.836680021773554 Delta-E= -0.000003502583 Rises=F Damp=F DIIS: error= 5.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.836680021773554 IErMin= 2 ErrMin= 5.25D-05 ErrMax= 5.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-08 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D+00 0.117D+01 Coeff: -0.172D+00 0.117D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=3.22D-04 DE=-3.50D-06 OVMax= 3.79D-04 Cycle 3 Pass 1 IDiag 1: E=-0.836680193701790 Delta-E= -0.000000171928 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.836680193701790 IErMin= 3 ErrMin= 6.26D-06 ErrMax= 6.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-10 BMatP= 4.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-01-0.231D+00 0.121D+01 Coeff: 0.255D-01-0.231D+00 0.121D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=4.41D-05 DE=-1.72D-07 OVMax= 4.60D-05 Cycle 4 Pass 1 IDiag 1: E=-0.836680195888857 Delta-E= -0.000000002187 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.836680195888857 IErMin= 4 ErrMin= 3.12D-07 ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 6.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-02 0.248D-01-0.160D+00 0.114D+01 Coeff: -0.246D-02 0.248D-01-0.160D+00 0.114D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.18D-06 DE=-2.19D-09 OVMax= 1.89D-06 Cycle 5 Pass 1 IDiag 1: E=-0.836680195893653 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.836680195893653 IErMin= 5 ErrMin= 2.86D-08 ErrMax= 2.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-15 BMatP= 1.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-03-0.339D-02 0.224D-01-0.187D+00 0.117D+01 Coeff: 0.328D-03-0.339D-02 0.224D-01-0.187D+00 0.117D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.72D-09 MaxDP=9.31D-08 DE=-4.80D-12 OVMax= 1.45D-07 SCF Done: E(RHF) = -0.836680195894 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.2681 KE= 6.597905152296D-01 PE=-2.026171348160D+00 EE= 3.503185324296D-01 Leave Link 502 at Fri Dec 4 13:06:47 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12366330D+02 Leave Link 801 at Fri Dec 4 13:06:47 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 5.381268709367490 Root 2 : 11.452936342806380 Root 3 : 12.176145140777300 Root 4 : 14.295319428061330 Root 5 : 15.828032343894630 Root 6 : 15.828032343894640 Root 7 : 16.717490993536640 Root 8 : 16.717490993536670 Root 9 : 20.186702518778570 Root 10 : 32.518415432371260 Root 11 : 34.209407095842780 Root 12 : 49.392213205565710 Root 13 : 50.175588661129700 Root 14 : 50.175588661130930 Root 15 : 51.597355298971680 Root 16 : 51.597355298972050 Root 17 : 52.731573575739890 Root 18 : 56.474193110827720 Root 19 : 56.474193110827910 Root 20 : 56.554891634029740 Root 21 : 56.554897862068150 Root 22 : 56.562262022911360 Root 23 : 56.562262022911560 Root 24 : 56.657794590286170 Root 25 : 56.699834034493400 Root 26 : 56.699834034493680 Root 27 : 60.607402617508300 Root 28 : 82.369037278401270 Root 29 : 84.326957849845310 Root 30 : 119.299840703540900 Root 31 : 119.299840703544700 Root 32 : 120.184600277055400 Root 33 : 120.557885613982400 Root 34 : 120.557885613984300 Root 35 : 123.322001703675300 Root 36 : 162.698503201461000 Root 37 : 162.698503201461100 Root 38 : 162.699559629784200 Root 39 : 162.699559629784200 Root 40 : 162.707377328541500 Iteration 2 Dimension 62 NMult 40 NNew 22 CISAX will form 22 AO SS matrices at one time. NMat= 22 NSing= 22 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.089806778666002 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.089806778666002 Root 7 not converged, maximum delta is 0.283364343633464 Root 8 not converged, maximum delta is 0.283364343633464 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.381232445463938 Change is -0.000036263903552 Root 2 : 11.452889744925920 Change is -0.000046597880461 Root 3 : 12.176092207829180 Change is -0.000052932948118 Root 4 : 14.295305176093420 Change is -0.000014251967911 Root 5 : 15.828025431040140 Change is -0.000006912854499 Root 6 : 15.828025431040200 Change is -0.000006912854429 Root 7 : 16.717482707134670 Change is -0.000008286401976 Root 8 : 16.717482707134740 Change is -0.000008286401937 Root 9 : 20.186689543402830 Change is -0.000012975375737 Root 10 : 32.518301801369720 Change is -0.000113631001527 Root 11 : 34.209283138185270 Change is -0.000123957657519 Root 12 : 49.392153491562670 Change is -0.000059714003033 Root 13 : 50.175525961852760 Change is -0.000062699276937 Root 14 : 50.175525961853770 Change is -0.000062699277161 Root 15 : 51.597290190139390 Change is -0.000065108832289 Root 16 : 51.597290190139780 Change is -0.000065108832265 Root 17 : 52.731477305799370 Change is -0.000096269940528 Root 18 : 56.474074953803960 Change is -0.000118157023755 Root 19 : 56.474074953804010 Change is -0.000118157023900 Root 20 : 56.554762434699220 Change is -0.000129199330525 Root 21 : 56.554762439229950 Change is -0.000135422838196 Root 22 : 56.562124342404670 Change is -0.000137680506685 Root 23 : 56.562124342404860 Change is -0.000137680506697 Root 24 : 56.657656290746130 Change is -0.000138299540040 Root 25 : 56.699704485612760 Change is -0.000129548880634 Root 26 : 56.699704485612870 Change is -0.000129548880803 Root 27 : 60.607280853888920 Change is -0.000121763619372 Root 28 : 82.368388621757260 Change is -0.000648656643996 Root 29 : 84.326317975725960 Change is -0.000639874119353 Root 30 : 119.299412120725500 Change is -0.000428582815452 Root 31 : 119.299412120729300 Change is -0.000428582815404 Root 32 : 120.184177069167600 Change is -0.000423207887752 Root 33 : 120.557452082081400 Change is -0.000433531901008 Root 34 : 120.557452082083200 Change is -0.000433531901080 Root 35 : 123.321577256858400 Change is -0.000424446816892 Root 36 : 162.698501926359600 Change is -0.000001275101433 Root 37 : 162.698501926359700 Change is -0.000001275101312 Root 38 : 162.699558906283000 Change is -0.000000723501211 Root 39 : 162.699558906283000 Change is -0.000000723501187 Root 40 : 162.707376752378700 Change is -0.000000576162806 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 3.9401 15.5241 2.0467 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1715 0.0294 0.0088 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.4944 0.2212 0.0000 2.2821 0.8850 6 -0.2212 1.4944 0.0000 2.2821 0.8850 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.7850 0.6162 0.3048 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1575 0.0248 0.0837 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1692 0.0286 0.0427 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5738 -0.0849 0.0000 0.3365 0.3856 6 0.0849 -0.5738 0.0000 0.3365 0.3856 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4555 0.2075 0.1865 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.2367 -1.5994 0.0000 6 1.5994 0.2367 0.0000 7 0.8054 1.2348 0.0000 8 -1.2348 0.8054 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.8783 0.0000 0.0000 0.0000 2 -0.7875 -0.7875 -0.0233 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.9434 0.0000 0.0000 0.0000 4 0.2210 0.2210 3.0129 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.5994 -0.2367 6 0.0000 0.0000 0.0000 0.0000 0.2367 -1.5994 7 0.0000 0.0000 0.0000 0.0000 1.4402 -0.9393 8 0.0000 0.0000 0.0000 0.0000 0.9393 1.4402 9 0.0000 0.0000 -2.5394 0.0000 0.0000 0.0000 10 0.0286 0.0286 0.6237 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -250.1903 250.1894 0.0000 -0.0003 6 250.1894 -250.1903 0.0000 -0.0003 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6207 0.6207 0.4138 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0290 -0.0290 -0.0193 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8575 -0.0188 0.0000 0.8763 0.5842 6 -0.0188 -0.8575 0.0000 0.8763 0.5842 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3576 0.3576 0.2384 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.3812 eV 230.40 nm f=2.0467 =0.000 1 -> 2 0.69664 1 -> 4 -0.11713 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.4529 eV 108.26 nm f=0.0000 =0.000 1 -> 3 0.70284 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.1761 eV 101.83 nm f=0.0088 =0.000 1 -> 2 0.11644 1 -> 4 0.69685 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.2953 eV 86.73 nm f=0.0000 =0.000 1 -> 5 0.70285 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.8280 eV 78.33 nm f=0.8850 =0.000 1 -> 7 0.70593 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.8280 eV 78.33 nm f=0.8850 =0.000 1 -> 6 0.70593 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.7175 eV 74.16 nm f=0.0000 =0.000 1 -> 9 0.70448 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.7175 eV 74.16 nm f=0.0000 =0.000 1 -> 8 0.70448 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 20.1867 eV 61.42 nm f=0.3048 =0.000 1 -> 10 0.70575 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.5183 eV 38.13 nm f=0.0000 =0.000 1 -> 11 0.70689 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.358345458373 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:06:48 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12366330D+02 Leave Link 801 at Fri Dec 4 13:06:48 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276201 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1785916877D+00 E2= -0.9307459314D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1085629627D+01 E2 = -0.9307459314D-01 EUMP2 = -0.92975478903173D+00 Leave Link 804 at Fri Dec 4 13:06:48 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.16622349D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.3359189D-01 conv= 1.00D-06. RLE energy= -0.1398771928 E3= -0.48120208D-01 EUMP3= -0.97787499735D+00 E4(DQ)= -0.26323846D-01 UMP4(DQ)= -0.10041988430D+01 E4(SDQ)= -0.34788377D-01 UMP4(SDQ)= -0.10126633746D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.12421918 E(Corr)= -0.96089938066 NORM(A)= 0.12518126D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0043682D-01 conv= 1.00D-06. RLE energy= -0.1801148818 DE(Corr)= -0.15939725 E(CORR)= -0.99607744853 Delta=-3.52D-02 NORM(A)= 0.14038335D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.9196851D-02 conv= 1.00D-06. RLE energy= -0.1551226812 DE(Corr)= -0.16603363 E(CORR)= -1.0027138262 Delta=-6.64D-03 NORM(A)= 0.13026012D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.0721908D-02 conv= 1.00D-06. RLE energy= -0.1678012554 DE(Corr)= -0.16234346 E(CORR)= -0.99902365513 Delta= 3.69D-03 NORM(A)= 0.13537534D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4747755D-02 conv= 1.00D-06. RLE energy= -0.1645757492 DE(Corr)= -0.16537974 E(CORR)= -1.0020599382 Delta=-3.04D-03 NORM(A)= 0.13399635D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4133903D-04 conv= 1.00D-06. RLE energy= -0.1646351289 DE(Corr)= -0.16459562 E(CORR)= -1.0012758182 Delta= 7.84D-04 NORM(A)= 0.13402431D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.5710660D-05 conv= 1.00D-06. RLE energy= -0.1646217325 DE(Corr)= -0.16463109 E(CORR)= -1.0013112901 Delta=-3.55D-05 NORM(A)= 0.13401872D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.3114449D-05 conv= 1.00D-06. RLE energy= -0.1646332685 DE(Corr)= -0.16462920 E(CORR)= -1.0013093943 Delta= 1.90D-06 NORM(A)= 0.13402341D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0359938D-05 conv= 1.00D-06. RLE energy= -0.1646305429 DE(Corr)= -0.16463144 E(CORR)= -1.0013116372 Delta=-2.24D-06 NORM(A)= 0.13402231D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.3787302D-06 conv= 1.00D-06. RLE energy= -0.1646310885 DE(Corr)= -0.16463097 E(CORR)= -1.0013111624 Delta= 4.75D-07 NORM(A)= 0.13402253D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6463086D-07 conv= 1.00D-06. RLE energy= -0.1646310695 DE(Corr)= -0.16463106 E(CORR)= -1.0013112605 Delta=-9.81D-08 NORM(A)= 0.13402252D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.7538317D-08 conv= 1.00D-06. RLE energy= -0.1646310584 DE(Corr)= -0.16463106 E(CORR)= -1.0013112549 Delta= 5.69D-09 NORM(A)= 0.13402251D+01 CI/CC converged in 12 iterations to DelEn= 5.69D-09 Conv= 1.00D-08 ErrA1= 6.75D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.145134D+00 ABAB 1 1 2 2 -0.836238D+00 ABAB 1 1 2 4 -0.147190D+00 ABAB 1 1 4 2 -0.147190D+00 Largest amplitude= 8.36D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.062382416645 Root 2 = 15.629375914517 Root 3 = 16.797617702962 Root 4 = 18.528359140347 Root 5 = 20.120005165587 Root 6 = 20.120005165587 Root 7 = 21.052605916459 Root 8 = 21.052605916459 Root 9 = 24.577682036727 Root 10 = 37.036153216228 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.29D-01 Max= 7.61D-02 Root I= 2 Norm= 4.61D-01 Max= 1.83D-01 Root I= 3 Norm= 4.78D-01 Max= 1.37D-01 Root I= 4 Norm= 3.25D-01 Max= 1.44D-01 Root I= 5 Norm= 3.50D-01 Max= 1.29D-01 Root I= 6 Norm= 3.50D-01 Max= 1.20D-01 Root I= 7 Norm= 3.69D-01 Max= 1.48D-01 Root I= 8 Norm= 3.75D-01 Max= 1.59D-01 Root I= 9 Norm= 4.00D-01 Max= 1.56D-01 Root I= 10 Norm= 5.62D-01 Max= 1.94D-01 Root I= 11 Norm= 8.19D-01 Max= 7.26D-01 Root I= 12 Norm= 8.19D-01 Max= 7.35D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 8.583001022950 Root 2 = 10.829790689773 Root 3 = 13.305426950367 Root 4 = 14.372961868646 Root 5 = 16.664123153272 Root 6 = 16.664123153272 Root 7 = 16.685108931177 Root 8 = 16.685108931177 Root 9 = 16.908300517322 Root 10 = 17.106608604009 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.59D-01 Max= 4.28D-02 Root I= 2 Norm= 3.04D-01 Max= 8.41D-02 Root I= 3 Norm= 2.02D-01 Max= 6.66D-02 Root I= 4 Norm= 3.35D-01 Max= 9.10D-02 Root I= 5 Norm= 1.01D-01 Max= 5.27D-02 Root I= 6 Norm= 1.01D-01 Max= 4.64D-02 Root I= 7 Norm= 2.27D-01 Max= 4.85D-02 Root I= 8 Norm= 2.25D-01 Max= 5.12D-02 Root I= 9 Norm= 1.60D-01 Max= 3.09D-02 Root I= 10 Norm= 2.33D-01 Max= 5.09D-02 Root I= 11 Norm= 6.53D-01 Max= 4.35D-01 Root I= 12 Norm= 6.53D-01 Max= 4.14D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 8.484373577495 Root 2 = 8.857597096601 Root 3 = 12.976190205774 Root 4 = 13.291087087016 Root 5 = 16.262377355513 Root 6 = 16.262377355513 Root 7 = 16.439497789298 Root 8 = 16.439497789298 Root 9 = 16.545026807842 Root 10 = 16.582244688396 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 2.95D-02 Max= 6.86D-03 Root I= 2 Norm= 1.58D-01 Max= 2.60D-02 Root I= 3 Norm= 4.46D-02 Max= 9.93D-03 Root I= 4 Norm= 1.11D-01 Max= 2.17D-02 Root I= 5 Norm= 4.69D-02 Max= 8.71D-03 Root I= 6 Norm= 4.91D-02 Max= 9.75D-03 Root I= 7 Norm= 2.66D-02 Max= 9.23D-03 Root I= 8 Norm= 2.66D-02 Max= 8.25D-03 Root I= 9 Norm= 3.82D-02 Max= 6.72D-03 Root I= 10 Norm= 9.17D-02 Max= 1.37D-02 Root I= 11 Norm= 6.46D-01 Max= 3.94D-01 Root I= 12 Norm= 6.46D-01 Max= 3.41D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 8.483464185260 Root 2 = 8.576854308166 Root 3 = 12.966676096260 Root 4 = 13.142349604062 Root 5 = 16.234783283797 Root 6 = 16.234783283797 Root 7 = 16.418947879857 Root 8 = 16.418947879857 Root 9 = 16.524921779465 Root 10 = 16.533032556750 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.88D-03 Max= 9.66D-04 Root I= 2 Norm= 2.43D-02 Max= 3.55D-03 Root I= 3 Norm= 6.46D-03 Max= 1.55D-03 Root I= 4 Norm= 2.88D-02 Max= 6.30D-03 Root I= 5 Norm= 1.41D-02 Max= 2.98D-03 Root I= 6 Norm= 1.49D-02 Max= 2.89D-03 Root I= 7 Norm= 6.07D-03 Max= 1.23D-03 Root I= 8 Norm= 6.07D-03 Max= 1.13D-03 Root I= 9 Norm= 8.57D-03 Max= 1.83D-03 Root I= 10 Norm= 3.17D-02 Max= 1.28D-02 Root I= 11 Norm= 6.27D-01 Max= 3.82D-01 Root I= 12 Norm= 6.27D-01 Max= 3.52D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 8.483532579477 Root 2 = 8.563373411620 Root 3 = 12.963532954784 Root 4 = 13.113434346503 Root 5 = 16.221243828733 Root 6 = 16.221243828733 Root 7 = 16.415745942609 Root 8 = 16.415745942609 Root 9 = 16.518168935115 Root 10 = 16.519088745623 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.48D-04 Max= 6.89D-05 Root I= 2 Norm= 3.60D-03 Max= 4.90D-04 Root I= 3 Norm= 1.10D-03 Max= 2.30D-04 Root I= 4 Norm= 6.47D-03 Max= 1.51D-03 Root I= 5 Norm= 2.80D-03 Max= 5.31D-04 Root I= 6 Norm= 2.94D-03 Max= 5.23D-04 Root I= 7 Norm= 1.08D-03 Max= 2.68D-04 Root I= 8 Norm= 1.08D-03 Max= 2.71D-04 Root I= 9 Norm= 5.84D-03 Max= 1.21D-03 Root I= 10 Norm= 2.05D-03 Max= 2.82D-04 Root I= 11 Norm= 6.63D-01 Max= 3.78D-01 Root I= 12 Norm= 6.63D-01 Max= 4.31D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 8.483532181101 Root 2 = 8.562238782940 Root 3 = 12.963039521623 Root 4 = 13.110991103976 Root 5 = 16.220601829303 Root 6 = 16.220601829303 Root 7 = 16.415624568253 Root 8 = 16.415624568253 Root 9 = 16.514321654920 Root 10 = 16.518769585967 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.23D-05 Max= 1.05D-05 Root I= 2 Norm= 6.53D-04 Max= 1.22D-04 Root I= 3 Norm= 1.73D-04 Max= 2.52D-05 Root I= 4 Norm= 1.32D-03 Max= 2.28D-04 Root I= 5 Norm= 3.74D-04 Max= 5.19D-05 Root I= 6 Norm= 3.82D-04 Max= 5.39D-05 Root I= 7 Norm= 1.22D-04 Max= 2.08D-05 Root I= 8 Norm= 1.22D-04 Max= 2.31D-05 Root I= 9 Norm= 1.38D-03 Max= 2.96D-04 Root I= 10 Norm= 3.20D-04 Max= 5.16D-05 Root I= 11 Norm= 6.89D-01 Max= 4.36D-01 Root I= 12 Norm= 6.89D-01 Max= 4.16D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 8.483532344006 Root 2 = 8.562152754643 Root 3 = 12.963000933024 Root 4 = 13.110825504738 Root 5 = 16.220555315758 Root 6 = 16.220555315758 Root 7 = 16.415669082767 Root 8 = 16.415669082767 Root 9 = 16.513827209597 Root 10 = 16.518775748498 Norms of the Right Residuals Root I= 1 Norm= 6.08D-06 Max= 1.07D-06 Root I= 2 Norm= 7.25D-05 Max= 1.82D-05 Root I= 3 Norm= 1.80D-05 Max= 3.29D-06 Root I= 4 Norm= 1.48D-04 Max= 3.90D-05 Root I= 5 Norm= 4.98D-05 Max= 7.31D-06 Root I= 6 Norm= 5.00D-05 Max= 7.69D-06 Root I= 7 Norm= 1.65D-05 Max= 3.07D-06 Root I= 8 Norm= 1.65D-05 Max= 3.47D-06 Root I= 9 Norm= 2.63D-04 Max= 6.90D-05 Root I= 10 Norm= 3.73D-05 Max= 6.10D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 91, NOld= 82, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 8.483532302980 Root 2 = 8.562148282021 Root 3 = 12.963000598479 Root 4 = 13.110825667854 Root 5 = 16.220549535054 Root 6 = 16.220549535203 Root 7 = 16.415668339627 Root 8 = 16.415668339627 Root 9 = 16.513778376657 Root 10 = 16.518772821086 Norms of the Right Residuals Root I= 1 Norm= 3.98D-06 Max= 9.03D-07 Root I= 2 Norm= 9.08D-06 Max= 2.36D-06 Root I= 3 Norm= 2.07D-06 Max= 4.46D-07 Root I= 4 Norm= 2.12D-05 Max= 5.94D-06 Root I= 5 Norm= 4.70D-06 Max= 7.26D-07 Root I= 6 Norm= 4.70D-06 Max= 7.06D-07 Root I= 7 Norm= 2.50D-06 Max= 3.99D-07 Root I= 8 Norm= 2.49D-06 Max= 3.27D-07 Root I= 9 Norm= 4.89D-05 Max= 1.20D-05 Root I= 10 Norm= 4.89D-06 Max= 1.14D-06 New vectors created: 8 Right Eigenvector. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 99, NOld= 91, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 8.483532318333 Root 2 = 8.562148917749 Root 3 = 12.963000519561 Root 4 = 13.110826428106 Root 5 = 16.220549093044 Root 6 = 16.220549093044 Root 7 = 16.415668129775 Root 8 = 16.415668129933 Root 9 = 16.513779831468 Root 10 = 16.518772966018 Norms of the Right Residuals Root I= 1 Norm= 3.99D-06 Max= 9.70D-07 Root I= 2 Norm= 9.91D-07 Max= 2.25D-07 Root I= 3 Norm= 1.98D-06 Max= 4.82D-07 Root I= 4 Norm= 2.67D-06 Max= 6.66D-07 Root I= 5 Norm= 7.39D-07 Max= 1.12D-07 Root I= 6 Norm= 7.40D-07 Max= 1.39D-07 Root I= 7 Norm= 5.20D-07 Max= 1.06D-07 Root I= 8 Norm= 5.34D-07 Max= 9.75D-08 Root I= 9 Norm= 6.62D-06 Max= 1.63D-06 Root I= 10 Norm= 5.22D-07 Max= 1.01D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 103, NOld= 99, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 8.483532318333 Root 2 = 8.562148917748 Root 3 = 12.963000519561 Root 4 = 13.110826428106 Root 5 = 16.220549024033 Root 6 = 16.220549024033 Root 7 = 16.415668112584 Root 8 = 16.415668113901 Root 9 = 16.513779831468 Root 10 = 16.518772966018 Norms of the Right Residuals Root I= 1 Norm= 3.99D-06 Max= 9.70D-07 Root I= 2 Norm= 9.91D-07 Max= 2.25D-07 Root I= 3 Norm= 1.98D-06 Max= 4.82D-07 Root I= 4 Norm= 2.67D-06 Max= 6.66D-07 Root I= 5 Norm= 1.63D-07 Max= 2.02D-08 Root I= 6 Norm= 1.84D-07 Max= 2.43D-08 Root I= 7 Norm= 1.32D-07 Max= 2.20D-08 Root I= 8 Norm= 1.98D-07 Max= 2.85D-08 Root I= 9 Norm= 6.62D-06 Max= 1.63D-06 Root I= 10 Norm= 5.22D-07 Max= 1.01D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 107, NOld= 103, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.483532318333 Root 2 = 8.562148917748 Root 3 = 12.963000519561 Root 4 = 13.110826428106 Root 5 = 16.220549010187 Root 6 = 16.220549010187 Root 7 = 16.415668106442 Root 8 = 16.415668106442 Root 9 = 16.513779831468 Root 10 = 16.518772966018 Norms of the Right Residuals Root I= 1 Norm= 3.99D-06 Max= 9.70D-07 Root I= 2 Norm= 9.91D-07 Max= 2.25D-07 Root I= 3 Norm= 1.98D-06 Max= 4.82D-07 Root I= 4 Norm= 2.67D-06 Max= 6.66D-07 Root I= 5 Norm= 1.30D-07 Max= 2.45D-08 Root I= 6 Norm= 2.25D-07 Max= 3.23D-08 Root I= 7 Norm= 1.31D-07 Max= 2.45D-08 Root I= 8 Norm= 1.71D-07 Max= 3.46D-08 Root I= 9 Norm= 6.62D-06 Max= 1.63D-06 Root I= 10 Norm= 5.22D-07 Max= 1.01D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 109, NOld= 107, NNew= 2 Right eigenvalues (eV) at iteration 12 Root 1 = 8.483532318333 Root 2 = 8.562148917748 Root 3 = 12.963000519561 Root 4 = 13.110826428106 Root 5 = 16.220549010017 Root 6 = 16.220549010017 Root 7 = 16.415668106179 Root 8 = 16.415668106179 Root 9 = 16.513779831468 Root 10 = 16.518772966018 Norms of the Right Residuals Root I= 1 Norm= 3.99D-06 Max= 9.70D-07 Root I= 2 Norm= 9.91D-07 Max= 2.25D-07 Root I= 3 Norm= 1.98D-06 Max= 4.82D-07 Root I= 4 Norm= 2.67D-06 Max= 6.66D-07 Root I= 5 Norm= 1.38D-07 Max= 2.06D-08 Root I= 6 Norm= 1.20D-07 Max= 2.55D-08 Root I= 7 Norm= 1.55D-07 Max= 2.40D-08 Root I= 8 Norm= 1.30D-07 Max= 2.10D-08 Root I= 9 Norm= 6.62D-06 Max= 1.63D-06 Root I= 10 Norm= 5.22D-07 Max= 1.01D-07 New vectors created: 2 Right Eigenvector. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 109, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 8.483532318333 Root 2 = 8.562148917749 Root 3 = 12.963000519561 Root 4 = 13.110826428106 Root 5 = 16.220549009692 Root 6 = 16.220549009692 Root 7 = 16.415668106123 Root 8 = 16.415668106123 Root 9 = 16.513779831468 Root 10 = 16.518772966018 Norms of the Right Residuals Root I= 1 Norm= 3.99D-06 Max= 9.70D-07 Root I= 2 Norm= 9.91D-07 Max= 2.25D-07 Root I= 3 Norm= 1.98D-06 Max= 4.82D-07 Root I= 4 Norm= 2.67D-06 Max= 6.66D-07 Root I= 5 Norm= 1.29D-07 Max= 2.04D-08 Root I= 6 Norm= 1.15D-07 Max= 2.40D-08 Root I= 7 Norm= 1.48D-07 Max= 2.41D-08 Root I= 8 Norm= 1.26D-07 Max= 2.23D-08 Root I= 9 Norm= 6.62D-06 Max= 1.63D-06 Root I= 10 Norm= 5.22D-07 Max= 1.01D-07 New vectors created: 1 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 111, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 8.483532318333 Root 2 = 8.562148917748 Root 3 = 12.963000519561 Root 4 = 13.110826428106 Root 5 = 16.220549009692 Root 6 = 16.220549009692 Root 7 = 16.415668106238 Root 8 = 16.415668106238 Root 9 = 16.513779831468 Root 10 = 16.518772966018 Norms of the Right Residuals Root I= 1 Norm= 3.99D-06 Max= 9.70D-07 Root I= 2 Norm= 9.91D-07 Max= 2.25D-07 Root I= 3 Norm= 1.98D-06 Max= 4.82D-07 Root I= 4 Norm= 2.67D-06 Max= 6.66D-07 Root I= 5 Norm= 1.30D-07 Max= 2.01D-08 Root I= 6 Norm= 1.16D-07 Max= 2.44D-08 Root I= 7 Norm= 1.50D-07 Max= 2.24D-08 Root I= 8 Norm= 1.36D-07 Max= 1.93D-08 Root I= 9 Norm= 6.62D-06 Max= 1.63D-06 Root I= 10 Norm= 5.22D-07 Max= 1.01D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.311764089685 8.483532318333 146.146891282618 2 0.314653196679 8.562148917748 144.804988482500 3 0.476381524219 12.963000519561 95.644667571300 4 0.481814026634 13.110826428106 94.566264164869 5 0.596094233680 16.220549009692 76.436492666133 6 0.596094233680 16.220549009692 76.436492666133 7 0.603264728850 16.415668106238 75.527957034467 8 0.603264728850 16.415668106238 75.527957034467 9 0.606870268566 16.513779831468 75.079230077744 10 0.607053762892 16.518772966018 75.056535855935 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.4835 eV 146.15 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.646531 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.646531 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.235200 1 1 1 1 2 1 5 1 -0.121692 1 1 1 1 3 1 2 1 -0.235200 1 1 1 1 5 1 2 1 -0.121692 ---------------------------------------------- Excited State 2: Singlet-A 8.5621 eV 144.80 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.211409 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.211409 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.934663 ---------------------------------------------- Excited State 3: Singlet-A 12.9630 eV 95.64 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.528779 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.528779 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.435889 1 1 1 1 2 1 5 1 -0.120573 1 1 1 1 3 1 2 1 0.435889 1 1 1 1 5 1 2 1 -0.120573 ---------------------------------------------- Excited State 4: Singlet-A 13.1108 eV 94.57 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.482041 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.482041 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.257688 1 1 1 1 2 1 4 1 0.449303 1 1 1 1 4 1 2 1 0.449303 1 1 1 1 4 1 4 1 0.177954 ---------------------------------------------- Excited State 5: Singlet-A 16.2205 eV 76.44 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.430511 1 1 9 1 -0.228571 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.430511 1 1 9 1 -0.228571 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.189585 1 1 1 1 2 1 7 1 0.466240 1 1 1 1 6 1 2 1 0.189585 1 1 1 1 7 1 2 1 0.466240 ---------------------------------------------- Excited State 6: Singlet-A 16.2205 eV 76.44 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.480276 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.480276 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.384048 1 1 1 1 2 1 7 1 -0.325313 1 1 1 1 6 1 2 1 0.384048 1 1 1 1 7 1 2 1 -0.325313 ---------------------------------------------- Excited State 7: Singlet-A 16.4157 eV 75.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.544431 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.544431 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.351786 1 1 1 1 2 1 9 1 0.266226 1 1 1 1 8 1 2 1 -0.351786 1 1 1 1 9 1 2 1 0.266226 ---------------------------------------------- Excited State 8: Singlet-A 16.4157 eV 75.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.133277 1 1 7 1 0.528532 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.133277 1 1 7 1 0.528532 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.357183 1 1 1 1 2 1 9 1 -0.258939 1 1 1 1 8 1 2 1 -0.357183 1 1 1 1 9 1 2 1 -0.258939 ---------------------------------------------- Excited State 9: Singlet-A 16.5138 eV 75.08 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.148459 1 1 5 1 -0.593926 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.148459 1 1 5 1 -0.593926 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.217152 1 1 1 1 2 1 10 1 0.293412 1 1 1 1 10 1 2 1 0.293412 ---------------------------------------------- Excited State 10: Singlet-A 16.5188 eV 75.06 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.130612 1 1 10 1 -0.331328 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.130612 1 1 10 1 -0.331328 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.176257 1 1 1 1 2 1 5 1 0.572406 1 1 1 1 3 1 2 1 0.176257 1 1 1 1 5 1 2 1 0.572406 Total Energy, E(EOM-CCSD) = -0.394257491963 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:07:20 2020, MaxMem= 33554432 cpu: 6.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 50 5.669178 Leave Link 108 at Fri Dec 4 13:07:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.000000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.000000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 111.4344667 111.4344667 Leave Link 202 at Fri Dec 4 13:07:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1763924029 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:07:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:07:21 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:07:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:07:22 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.951246977857943 Leave Link 401 at Fri Dec 4 13:07:22 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071546. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.833555314530773 DIIS: error= 3.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.833555314530773 IErMin= 1 ErrMin= 3.60D-04 ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 1.25D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.265 Goal= None Shift= 0.000 RMSDP=4.58D-05 MaxDP=1.06D-03 OVMax= 1.37D-03 Cycle 2 Pass 1 IDiag 1: E=-0.833558472261776 Delta-E= -0.000003157731 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.833558472261776 IErMin= 2 ErrMin= 4.77D-05 ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-08 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D+00 0.117D+01 Coeff: -0.172D+00 0.117D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=3.11D-04 DE=-3.16D-06 OVMax= 3.60D-04 Cycle 3 Pass 1 IDiag 1: E=-0.833558627119610 Delta-E= -0.000000154858 Rises=F Damp=F DIIS: error= 5.92D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.833558627119610 IErMin= 3 ErrMin= 5.92D-06 ErrMax= 5.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 4.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-01-0.229D+00 0.120D+01 Coeff: 0.253D-01-0.229D+00 0.120D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=4.17D-05 DE=-1.55D-07 OVMax= 4.30D-05 Cycle 4 Pass 1 IDiag 1: E=-0.833558629028905 Delta-E= -0.000000001909 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.833558629028905 IErMin= 4 ErrMin= 2.78D-07 ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 5.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-02 0.247D-01-0.159D+00 0.114D+01 Coeff: -0.247D-02 0.247D-01-0.159D+00 0.114D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.92D-08 MaxDP=1.93D-06 DE=-1.91D-09 OVMax= 1.73D-06 Cycle 5 Pass 1 IDiag 1: E=-0.833558629032985 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.833558629032985 IErMin= 5 ErrMin= 2.86D-08 ErrMax= 2.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-15 BMatP= 1.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-03-0.353D-02 0.232D-01-0.196D+00 0.118D+01 Coeff: 0.342D-03-0.353D-02 0.232D-01-0.196D+00 0.118D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.84D-09 MaxDP=9.68D-08 DE=-4.08D-12 OVMax= 1.48D-07 SCF Done: E(RHF) = -0.833558629033 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.2608 KE= 6.611085094269D-01 PE=-2.019334850211D+00 EE= 3.482753088878D-01 Leave Link 502 at Fri Dec 4 13:07:22 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12375400D+02 Leave Link 801 at Fri Dec 4 13:07:22 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.356209647387006 Root 2 : 11.387450503409280 Root 3 : 12.145712625862710 Root 4 : 14.335337052820750 Root 5 : 15.846659772130060 Root 6 : 15.846659772130100 Root 7 : 16.642287396903790 Root 8 : 16.642287396903840 Root 9 : 19.943566217558200 Root 10 : 32.596420006549780 Root 11 : 34.103510958099950 Root 12 : 49.171807787606720 Root 13 : 50.200738278785510 Root 14 : 50.200738278786280 Root 15 : 51.535120622090400 Root 16 : 51.535120622090420 Root 17 : 52.981723717363350 Root 18 : 56.465600002659350 Root 19 : 56.465600002659440 Root 20 : 56.532104523687150 Root 21 : 56.532110148509340 Root 22 : 56.536250236322590 Root 23 : 56.536250236322660 Root 24 : 56.630133548824250 Root 25 : 56.630133548824260 Root 26 : 56.630357704207540 Root 27 : 60.035359845961890 Root 28 : 82.300858136754120 Root 29 : 84.272886404504530 Root 30 : 119.291130061045000 Root 31 : 119.291130061046000 Root 32 : 119.725919136183200 Root 33 : 120.502575979006400 Root 34 : 120.502575979008200 Root 35 : 123.499815682641400 Root 36 : 162.675581490730300 Root 37 : 162.675581490730300 Root 38 : 162.676736153509900 Root 39 : 162.676736153510000 Root 40 : 162.684744282258300 Iteration 2 Dimension 62 NMult 40 NNew 22 CISAX will form 22 AO SS matrices at one time. NMat= 22 NSing= 22 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.326415074790257 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.326415074790257 New state 7 was old state 8 Root 7 not converged, maximum delta is 0.237578882624905 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.237578882624906 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.356173645477435 Change is -0.000036001909571 Root 2 : 11.387403472299540 Change is -0.000047031109748 Root 3 : 12.145659880630360 Change is -0.000052745232349 Root 4 : 14.335324038046100 Change is -0.000013014774641 Root 5 : 15.846653034982090 Change is -0.000006737148009 Root 6 : 15.846653034982170 Change is -0.000006737147891 Root 7 : 16.642279201431690 Change is -0.000008195472147 Root 8 : 16.642279201431780 Change is -0.000008195472005 Root 9 : 19.943553143506670 Change is -0.000013074051527 Root 10 : 32.596306146500080 Change is -0.000113860049702 Root 11 : 34.103387112389780 Change is -0.000123845710169 Root 12 : 49.171747861460330 Change is -0.000059926146386 Root 13 : 50.200675378856520 Change is -0.000062899929762 Root 14 : 50.200675378856590 Change is -0.000062899928929 Root 15 : 51.535055865339650 Change is -0.000064756750747 Root 16 : 51.535055865339710 Change is -0.000064756750705 Root 17 : 52.981628075629330 Change is -0.000095641734025 Root 18 : 56.465480783613470 Change is -0.000119219045884 Root 19 : 56.465480783613660 Change is -0.000119219045787 Root 20 : 56.531974825977680 Change is -0.000129697709466 Root 21 : 56.531974830054440 Change is -0.000135318454893 Root 22 : 56.536112812338150 Change is -0.000137423984509 Root 23 : 56.536112812338160 Change is -0.000137423984424 Root 24 : 56.630003484600790 Change is -0.000130064223466 Root 25 : 56.630003484600790 Change is -0.000130064223454 Root 26 : 56.630221331924640 Change is -0.000136372282900 Root 27 : 60.035240260955200 Change is -0.000119585006689 Root 28 : 82.300207595578570 Change is -0.000650541175550 Root 29 : 84.272244076322740 Change is -0.000642328181798 Root 30 : 119.290700829882600 Change is -0.000429231162435 Root 31 : 119.290700829883700 Change is -0.000429231162266 Root 32 : 119.725494823719400 Change is -0.000424312463749 Root 33 : 120.502141933721200 Change is -0.000434045285171 Root 34 : 120.502141933722800 Change is -0.000434045285437 Root 35 : 123.499390374733400 Change is -0.000425307908022 Root 36 : 162.675580360579600 Change is -0.000001130150616 Root 37 : 162.675580360579800 Change is -0.000001130150495 Root 38 : 162.676735484835600 Change is -0.000000668674365 Root 39 : 162.676735484835600 Change is -0.000000668674220 Root 40 : 162.684743754825000 Change is -0.000000527433301 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.0030 16.0239 2.1027 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1788 0.0320 0.0095 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.4140 0.5294 0.0000 2.2797 0.8851 6 -0.5294 1.4140 0.0000 2.2797 0.8851 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.8117 0.6588 0.3219 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1514 0.0229 0.0776 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1713 0.0293 0.0438 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5428 -0.2032 0.0000 0.3360 0.3846 6 0.2032 -0.5428 0.0000 0.3360 0.3846 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4598 0.2114 0.1923 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.5761 -1.5387 0.0000 6 1.5387 0.5761 0.0000 7 -0.8709 1.2284 0.0000 8 -1.2284 -0.8709 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.8582 0.0000 0.0000 0.0000 2 -0.7755 -0.7755 0.0374 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.9709 0.0000 0.0000 0.0000 4 0.2353 0.2353 3.0715 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.5387 -0.5761 6 0.0000 0.0000 0.0000 0.0000 0.5761 -1.5387 7 0.0000 0.0000 0.0000 0.0000 1.4182 1.0054 8 0.0000 0.0000 0.0000 0.0000 -1.0054 1.4182 9 0.0000 0.0000 -2.6068 0.0000 0.0000 0.0000 10 0.0341 0.0341 0.5927 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -576.0432 576.0447 0.0000 0.0005 6 576.0447 -576.0432 0.0000 0.0005 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6060 0.6060 0.4040 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0306 -0.0306 -0.0204 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.7676 -0.1076 0.0000 0.8752 0.5834 6 -0.1076 -0.7676 0.0000 0.8752 0.5834 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3732 0.3732 0.2488 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.3562 eV 231.48 nm f=2.1027 =0.000 1 -> 2 0.69636 1 -> 4 -0.11858 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.3874 eV 108.88 nm f=0.0000 =0.000 1 -> 3 0.70295 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.1457 eV 102.08 nm f=0.0095 =0.000 1 -> 2 0.11781 1 -> 4 0.69659 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.3353 eV 86.49 nm f=0.0000 =0.000 1 -> 5 0.70297 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.8467 eV 78.24 nm f=0.8851 =0.000 1 -> 6 0.55881 1 -> 7 0.43323 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.8467 eV 78.24 nm f=0.8851 =0.000 1 -> 6 -0.43323 1 -> 7 0.55881 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.6423 eV 74.50 nm f=0.0000 =0.000 1 -> 8 0.70159 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.6423 eV 74.50 nm f=0.0000 =0.000 1 -> 9 0.70159 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 19.9436 eV 62.17 nm f=0.3219 =0.000 1 -> 10 0.70573 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.5963 eV 38.04 nm f=0.0000 =0.000 1 -> 11 0.70691 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.364333632295 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:07:27 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12375400D+02 Leave Link 801 at Fri Dec 4 13:07:27 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276245 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1885953140D+00 E2= -0.9575040987D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1090227185D+01 E2 = -0.9575040987D-01 EUMP2 = -0.92930903890445D+00 Leave Link 804 at Fri Dec 4 13:07:28 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.18058079D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.3846643D-01 conv= 1.00D-06. RLE energy= -0.1433417115 E3= -0.50227134D-01 EUMP3= -0.97953617268D+00 E4(DQ)= -0.27155778D-01 UMP4(DQ)= -0.10066919508D+01 E4(SDQ)= -0.36107901D-01 UMP4(SDQ)= -0.10156440739D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.12754303 E(Corr)= -0.96110165504 NORM(A)= 0.12623240D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0052514D-01 conv= 1.00D-06. RLE energy= -0.1833802784 DE(Corr)= -0.16316650 E(CORR)= -0.99672512696 Delta=-3.56D-02 NORM(A)= 0.14133628D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.2832715D-02 conv= 1.00D-06. RLE energy= -0.1574852242 DE(Corr)= -0.16861999 E(CORR)= -1.0021786158 Delta=-5.45D-03 NORM(A)= 0.13082571D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.4002435D-02 conv= 1.00D-06. RLE energy= -0.1709161306 DE(Corr)= -0.16533618 E(CORR)= -0.99889481269 Delta= 3.28D-03 NORM(A)= 0.13624511D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5962073D-02 conv= 1.00D-06. RLE energy= -0.1674719406 DE(Corr)= -0.16827297 E(CORR)= -1.0018315964 Delta=-2.94D-03 NORM(A)= 0.13477243D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.5175216D-04 conv= 1.00D-06. RLE energy= -0.1675586890 DE(Corr)= -0.16751320 E(CORR)= -1.0010718328 Delta= 7.60D-04 NORM(A)= 0.13481209D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.6848705D-05 conv= 1.00D-06. RLE energy= -0.1675443941 DE(Corr)= -0.16755428 E(CORR)= -1.0011129065 Delta=-4.11D-05 NORM(A)= 0.13480617D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.7442892D-05 conv= 1.00D-06. RLE energy= -0.1675567898 DE(Corr)= -0.16755266 E(CORR)= -1.0011112918 Delta= 1.61D-06 NORM(A)= 0.13481121D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1220938D-05 conv= 1.00D-06. RLE energy= -0.1675539185 DE(Corr)= -0.16755479 E(CORR)= -1.0011134215 Delta=-2.13D-06 NORM(A)= 0.13481006D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4561020D-06 conv= 1.00D-06. RLE energy= -0.1675544653 DE(Corr)= -0.16755436 E(CORR)= -1.0011129862 Delta= 4.35D-07 NORM(A)= 0.13481028D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5206861D-07 conv= 1.00D-06. RLE energy= -0.1675544510 DE(Corr)= -0.16755444 E(CORR)= -1.0011130729 Delta=-8.67D-08 NORM(A)= 0.13481027D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.4761678D-08 conv= 1.00D-06. RLE energy= -0.1675544391 DE(Corr)= -0.16755444 E(CORR)= -1.0011130681 Delta= 4.78D-09 NORM(A)= 0.13481027D+01 CI/CC converged in 12 iterations to DelEn= 4.78D-09 Conv= 1.00D-08 ErrA1= 7.48D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.148664D+00 ABAB 1 1 2 2 -0.848021D+00 ABAB 1 1 2 4 -0.147161D+00 ABAB 1 1 4 2 -0.147161D+00 Largest amplitude= 8.48D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.113875563774 Root 2 = 15.635594570571 Root 3 = 16.848231362609 Root 4 = 18.646171941627 Root 5 = 20.217638331440 Root 6 = 20.217638331440 Root 7 = 21.053520902690 Root 8 = 21.053520902690 Root 9 = 24.411268050897 Root 10 = 37.193027662484 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.27D-01 Max= 7.75D-02 Root I= 2 Norm= 4.64D-01 Max= 1.86D-01 Root I= 3 Norm= 4.79D-01 Max= 1.37D-01 Root I= 4 Norm= 3.25D-01 Max= 1.45D-01 Root I= 5 Norm= 3.65D-01 Max= 1.40D-01 Root I= 6 Norm= 3.65D-01 Max= 1.68D-01 Root I= 7 Norm= 3.71D-01 Max= 1.46D-01 Root I= 8 Norm= 3.67D-01 Max= 1.29D-01 Root I= 9 Norm= 4.01D-01 Max= 1.56D-01 Root I= 10 Norm= 5.63D-01 Max= 1.96D-01 Root I= 11 Norm= 8.53D-01 Max= 7.59D-01 Root I= 12 Norm= 8.53D-01 Max= 6.57D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 8.640652614829 Root 2 = 11.034423010393 Root 3 = 13.297356049272 Root 4 = 14.289064057641 Root 5 = 16.663013487276 Root 6 = 16.663013487276 Root 7 = 16.665201569358 Root 8 = 16.665201569358 Root 9 = 16.851076053478 Root 10 = 17.072027918601 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.58D-01 Max= 4.32D-02 Root I= 2 Norm= 3.16D-01 Max= 9.15D-02 Root I= 3 Norm= 1.97D-01 Max= 6.64D-02 Root I= 4 Norm= 3.35D-01 Max= 9.53D-02 Root I= 5 Norm= 1.11D-01 Max= 5.95D-02 Root I= 6 Norm= 1.11D-01 Max= 4.55D-02 Root I= 7 Norm= 2.19D-01 Max= 4.63D-02 Root I= 8 Norm= 2.19D-01 Max= 4.79D-02 Root I= 9 Norm= 1.67D-01 Max= 3.15D-02 Root I= 10 Norm= 2.32D-01 Max= 5.31D-02 Root I= 11 Norm= 7.18D-01 Max= 4.26D-01 Root I= 12 Norm= 7.18D-01 Max= 4.64D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 8.541472031701 Root 2 = 8.917781486826 Root 3 = 12.984204509897 Root 4 = 13.267423101888 Root 5 = 16.260874735768 Root 6 = 16.260874735768 Root 7 = 16.439187671326 Root 8 = 16.439187671326 Root 9 = 16.462097332384 Root 10 = 16.537231225252 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 2.91D-02 Max= 6.77D-03 Root I= 2 Norm= 1.61D-01 Max= 2.57D-02 Root I= 3 Norm= 4.27D-02 Max= 9.47D-03 Root I= 4 Norm= 1.03D-01 Max= 2.03D-02 Root I= 5 Norm= 4.64D-02 Max= 9.34D-03 Root I= 6 Norm= 4.47D-02 Max= 9.34D-03 Root I= 7 Norm= 2.71D-02 Max= 7.35D-03 Root I= 8 Norm= 2.71D-02 Max= 8.65D-03 Root I= 9 Norm= 3.90D-02 Max= 6.77D-03 Root I= 10 Norm= 9.02D-02 Max= 1.32D-02 Root I= 11 Norm= 6.66D-01 Max= 3.94D-01 Root I= 12 Norm= 6.66D-01 Max= 4.26D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 8.540697623017 Root 2 = 8.624367747035 Root 3 = 12.975023105543 Root 4 = 13.136079508677 Root 5 = 16.233980826444 Root 6 = 16.233980826444 Root 7 = 16.418518972683 Root 8 = 16.418518972683 Root 9 = 16.441313739503 Root 10 = 16.482209790274 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.83D-03 Max= 9.57D-04 Root I= 2 Norm= 2.44D-02 Max= 4.05D-03 Root I= 3 Norm= 5.98D-03 Max= 1.46D-03 Root I= 4 Norm= 2.67D-02 Max= 6.28D-03 Root I= 5 Norm= 1.40D-02 Max= 2.37D-03 Root I= 6 Norm= 1.39D-02 Max= 2.89D-03 Root I= 7 Norm= 5.93D-03 Max= 1.34D-03 Root I= 8 Norm= 5.93D-03 Max= 1.28D-03 Root I= 9 Norm= 8.29D-03 Max= 1.81D-03 Root I= 10 Norm= 1.75D-02 Max= 2.97D-03 Root I= 11 Norm= 6.24D-01 Max= 3.30D-01 Root I= 12 Norm= 6.24D-01 Max= 3.31D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 8.540780002350 Root 2 = 8.610330057848 Root 3 = 12.972142637229 Root 4 = 13.108368264527 Root 5 = 16.220576246950 Root 6 = 16.220576246950 Root 7 = 16.415474052081 Root 8 = 16.415474052081 Root 9 = 16.435515871833 Root 10 = 16.470155369296 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.46D-04 Max= 6.64D-05 Root I= 2 Norm= 3.60D-03 Max= 6.70D-04 Root I= 3 Norm= 1.01D-03 Max= 1.99D-04 Root I= 4 Norm= 6.36D-03 Max= 1.62D-03 Root I= 5 Norm= 2.74D-03 Max= 5.29D-04 Root I= 6 Norm= 2.74D-03 Max= 4.74D-04 Root I= 7 Norm= 1.14D-03 Max= 2.74D-04 Root I= 8 Norm= 1.14D-03 Max= 2.36D-04 Root I= 9 Norm= 1.98D-03 Max= 2.64D-04 Root I= 10 Norm= 4.72D-03 Max= 8.80D-04 Root I= 11 Norm= 7.14D-01 Max= 4.58D-01 Root I= 12 Norm= 7.14D-01 Max= 3.79D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 8.540779709004 Root 2 = 8.609160606888 Root 3 = 12.971681703151 Root 4 = 13.105836308201 Root 5 = 16.219973088819 Root 6 = 16.219973088820 Root 7 = 16.415365869330 Root 8 = 16.415365869330 Root 9 = 16.435125687333 Root 10 = 16.467008791168 Norms of the Right Residuals Root I= 1 Norm= 6.10D-05 Max= 1.02D-05 Root I= 2 Norm= 6.06D-04 Max= 1.52D-04 Root I= 3 Norm= 1.59D-04 Max= 2.37D-05 Root I= 4 Norm= 1.20D-03 Max= 2.40D-04 Root I= 5 Norm= 3.79D-04 Max= 5.02D-05 Root I= 6 Norm= 3.86D-04 Max= 5.58D-05 Root I= 7 Norm= 1.22D-04 Max= 2.08D-05 Root I= 8 Norm= 1.22D-04 Max= 2.39D-05 Root I= 9 Norm= 3.10D-04 Max= 5.06D-05 Root I= 10 Norm= 1.13D-03 Max= 2.83D-04 New vectors created: 10 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 70, NNew= 10 Right eigenvalues (eV) at iteration 7 Root 1 = 8.540779791938 Root 2 = 8.609104876155 Root 3 = 12.971644880774 Root 4 = 13.105656505103 Root 5 = 16.219931022988 Root 6 = 16.219931022994 Root 7 = 16.415408691806 Root 8 = 16.415408691806 Root 9 = 16.435123922088 Root 10 = 16.466599480503 Norms of the Right Residuals Root I= 1 Norm= 6.03D-06 Max= 1.07D-06 Root I= 2 Norm= 5.10D-05 Max= 1.25D-05 Root I= 3 Norm= 1.63D-05 Max= 3.04D-06 Root I= 4 Norm= 1.22D-04 Max= 2.18D-05 Root I= 5 Norm= 6.40D-05 Max= 8.97D-06 Root I= 6 Norm= 6.39D-05 Max= 8.24D-06 Root I= 7 Norm= 2.34D-05 Max= 4.42D-06 Root I= 8 Norm= 2.34D-05 Max= 4.29D-06 Root I= 9 Norm= 3.57D-05 Max= 5.89D-06 Root I= 10 Norm= 1.41D-04 Max= 3.35D-05 New vectors created: 9 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 89, NOld= 80, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 8.540779749425 Root 2 = 8.609109100585 Root 3 = 12.971644603981 Root 4 = 13.105653545909 Root 5 = 16.219924871677 Root 6 = 16.219924871822 Root 7 = 16.415410014932 Root 8 = 16.415410014932 Root 9 = 16.435120315890 Root 10 = 16.466608594915 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.83D-06 Max= 8.49D-07 Root I= 2 Norm= 6.33D-06 Max= 9.00D-07 Root I= 3 Norm= 1.89D-06 Max= 4.15D-07 Root I= 4 Norm= 1.63D-05 Max= 2.57D-06 Root I= 5 Norm= 5.51D-06 Max= 8.48D-07 Root I= 6 Norm= 5.51D-06 Max= 1.07D-06 Root I= 7 Norm= 3.58D-06 Max= 6.80D-07 Root I= 8 Norm= 3.58D-06 Max= 6.97D-07 Root I= 9 Norm= 4.67D-06 Max= 1.07D-06 Root I= 10 Norm= 2.12D-05 Max= 2.86D-06 Root I= 11 Norm= 6.30D-01 Max= 3.34D-01 Root I= 12 Norm= 6.29D-01 Max= 3.31D-01 New vectors created: 10 Right Eigenvector. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 99, NOld= 89, NNew= 10 Right eigenvalues (eV) at iteration 9 Root 1 = 8.540779761168 Root 2 = 8.609109295195 Root 3 = 12.971644554098 Root 4 = 13.105653369799 Root 5 = 16.219924214167 Root 6 = 16.219924214167 Root 7 = 16.415410063962 Root 8 = 16.415410063962 Root 9 = 16.435120366023 Root 10 = 16.466609871250 Norms of the Right Residuals Root I= 1 Norm= 3.84D-06 Max= 9.03D-07 Root I= 2 Norm= 7.64D-07 Max= 1.29D-07 Root I= 3 Norm= 1.86D-06 Max= 4.44D-07 Root I= 4 Norm= 2.17D-06 Max= 4.38D-07 Root I= 5 Norm= 1.40D-06 Max= 2.72D-07 Root I= 6 Norm= 1.87D-06 Max= 3.37D-07 Root I= 7 Norm= 5.84D-07 Max= 9.74D-08 Root I= 8 Norm= 5.64D-07 Max= 1.09D-07 Root I= 9 Norm= 4.90D-07 Max= 9.50D-08 Root I= 10 Norm= 2.88D-06 Max= 5.70D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 103, NOld= 99, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 8.540779761167 Root 2 = 8.609109295195 Root 3 = 12.971644554098 Root 4 = 13.105653369799 Root 5 = 16.219924076374 Root 6 = 16.219924078472 Root 7 = 16.415410013399 Root 8 = 16.415410016746 Root 9 = 16.435120366023 Root 10 = 16.466609871250 Norms of the Right Residuals Root I= 1 Norm= 3.84D-06 Max= 9.03D-07 Root I= 2 Norm= 7.64D-07 Max= 1.29D-07 Root I= 3 Norm= 1.86D-06 Max= 4.44D-07 Root I= 4 Norm= 2.17D-06 Max= 4.38D-07 Root I= 5 Norm= 2.26D-07 Max= 2.85D-08 Root I= 6 Norm= 1.78D-07 Max= 2.88D-08 Root I= 7 Norm= 1.30D-07 Max= 2.01D-08 Root I= 8 Norm= 2.17D-07 Max= 3.19D-08 Root I= 9 Norm= 4.90D-07 Max= 9.50D-08 Root I= 10 Norm= 2.88D-06 Max= 5.70D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 107, NOld= 103, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.540779761168 Root 2 = 8.609109295195 Root 3 = 12.971644554098 Root 4 = 13.105653369799 Root 5 = 16.219924048478 Root 6 = 16.219924048825 Root 7 = 16.415410010501 Root 8 = 16.415410012791 Root 9 = 16.435120366023 Root 10 = 16.466609871250 Norms of the Right Residuals Root I= 1 Norm= 3.84D-06 Max= 9.03D-07 Root I= 2 Norm= 7.64D-07 Max= 1.29D-07 Root I= 3 Norm= 1.86D-06 Max= 4.44D-07 Root I= 4 Norm= 2.17D-06 Max= 4.38D-07 Root I= 5 Norm= 2.57D-07 Max= 5.99D-08 Root I= 6 Norm= 2.22D-07 Max= 4.48D-08 Root I= 7 Norm= 1.66D-07 Max= 3.16D-08 Root I= 8 Norm= 1.83D-07 Max= 3.39D-08 Root I= 9 Norm= 4.90D-07 Max= 9.50D-08 Root I= 10 Norm= 2.88D-06 Max= 5.70D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 107, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 8.540779761168 Root 2 = 8.609109295195 Root 3 = 12.971644554099 Root 4 = 13.105653369799 Root 5 = 16.219924048059 Root 6 = 16.219924050254 Root 7 = 16.415410010581 Root 8 = 16.415410011565 Root 9 = 16.435120366023 Root 10 = 16.466609871250 Norms of the Right Residuals Root I= 1 Norm= 3.84D-06 Max= 9.03D-07 Root I= 2 Norm= 7.64D-07 Max= 1.29D-07 Root I= 3 Norm= 1.86D-06 Max= 4.44D-07 Root I= 4 Norm= 2.17D-06 Max= 4.38D-07 Root I= 5 Norm= 9.52D-08 Max= 1.82D-08 Root I= 6 Norm= 8.90D-08 Max= 1.47D-08 Root I= 7 Norm= 2.11D-07 Max= 3.28D-08 Root I= 8 Norm= 2.05D-07 Max= 2.90D-08 Root I= 9 Norm= 4.90D-07 Max= 9.50D-08 Root I= 10 Norm= 2.88D-06 Max= 5.70D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 111, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 8.540779761168 Root 2 = 8.609109295195 Root 3 = 12.971644554098 Root 4 = 13.105653369799 Root 5 = 16.219924049073 Root 6 = 16.219924052171 Root 7 = 16.415410010617 Root 8 = 16.415410010617 Root 9 = 16.435120366023 Root 10 = 16.466609871250 Norms of the Right Residuals Root I= 1 Norm= 3.84D-06 Max= 9.03D-07 Root I= 2 Norm= 7.64D-07 Max= 1.29D-07 Root I= 3 Norm= 1.86D-06 Max= 4.44D-07 Root I= 4 Norm= 2.17D-06 Max= 4.38D-07 Root I= 5 Norm= 8.31D-08 Max= 1.70D-08 Root I= 6 Norm= 9.80D-08 Max= 1.41D-08 Root I= 7 Norm= 1.10D-07 Max= 2.07D-08 Root I= 8 Norm= 1.26D-07 Max= 1.98D-08 Root I= 9 Norm= 4.90D-07 Max= 9.50D-08 Root I= 10 Norm= 2.88D-06 Max= 5.70D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.313867894590 8.540779761168 145.167292693484 2 0.316378958870 8.609109295195 144.015116187689 3 0.476699186657 12.971644554098 95.580931951167 4 0.481623920231 13.105653369799 94.603591323198 5 0.596071266799 16.219924049073 76.439437796927 6 0.596071266913 16.219924052171 76.439437782327 7 0.603255244010 16.415410010617 75.529144542724 8 0.603255244010 16.415410010617 75.529144542724 9 0.603979586275 16.435120366023 75.438563746886 10 0.605136804349 16.466609871250 75.294300716062 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.5408 eV 145.17 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.645227 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.645227 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.243107 1 1 1 1 2 1 5 1 0.113059 1 1 1 1 3 1 2 1 0.243107 1 1 1 1 5 1 2 1 0.113059 ---------------------------------------------- Excited State 2: Singlet-A 8.6091 eV 144.02 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.214289 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.214289 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.934897 ---------------------------------------------- Excited State 3: Singlet-A 12.9716 eV 95.58 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.528217 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.528217 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.435244 1 1 1 1 2 1 5 1 0.123714 1 1 1 1 3 1 2 1 -0.435244 1 1 1 1 5 1 2 1 0.123714 ---------------------------------------------- Excited State 4: Singlet-A 13.1057 eV 94.60 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.478260 1 1 5 1 -0.100903 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.478260 1 1 5 1 -0.100903 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.259566 1 1 1 1 2 1 4 1 -0.452417 1 1 1 1 4 1 2 1 -0.452417 1 1 1 1 4 1 4 1 -0.176818 ---------------------------------------------- Excited State 5: Singlet-A 16.2199 eV 76.44 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.238021 1 1 9 1 -0.427079 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.238021 1 1 9 1 -0.427079 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.483999 1 1 1 1 2 1 7 1 0.133364 1 1 1 1 6 1 2 1 -0.483999 1 1 1 1 7 1 2 1 0.133364 ---------------------------------------------- Excited State 6: Singlet-A 16.2199 eV 76.44 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.481243 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.481243 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.283383 1 1 1 1 2 1 7 1 0.414409 1 1 1 1 6 1 2 1 0.283383 1 1 1 1 7 1 2 1 0.414409 ---------------------------------------------- Excited State 7: Singlet-A 16.4154 eV 75.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.200490 1 1 7 1 0.502235 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.200490 1 1 7 1 0.502235 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.179461 1 1 1 1 2 1 9 1 -0.408803 1 1 1 1 8 1 2 1 -0.179461 1 1 1 1 9 1 2 1 -0.408803 ---------------------------------------------- Excited State 8: Singlet-A 16.4154 eV 75.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.417500 1 1 7 1 0.343701 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.417500 1 1 7 1 0.343701 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.444013 1 1 1 1 8 1 2 1 -0.444013 ---------------------------------------------- Excited State 9: Singlet-A 16.4351 eV 75.44 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.130313 1 1 10 1 -0.337006 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.130313 1 1 10 1 -0.337006 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.191795 1 1 1 1 2 1 5 1 0.563445 1 1 1 1 3 1 2 1 0.191795 1 1 1 1 5 1 2 1 0.563445 ---------------------------------------------- Excited State 10: Singlet-A 16.4666 eV 75.29 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.162843 1 1 5 1 -0.584275 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.162843 1 1 5 1 -0.584275 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.215086 1 1 1 1 2 1 4 1 -0.106359 1 1 1 1 2 1 10 1 0.301067 1 1 1 1 4 1 2 1 -0.106359 1 1 1 1 10 1 2 1 0.301067 Total Energy, E(EOM-CCSD) = -0.395976263768 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:08:23 2020, MaxMem= 33554432 cpu: 7.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 51 5.763665 Leave Link 108 at Fri Dec 4 13:08:23 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.050000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.050000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 107.8108251 107.8108251 Leave Link 202 at Fri Dec 4 13:08:23 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1735007241 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:08:23 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:08:23 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:08:23 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:08:24 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.949633998403715 Leave Link 401 at Fri Dec 4 13:08:24 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071546. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.830552657244148 DIIS: error= 3.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.830552657244148 IErMin= 1 ErrMin= 3.33D-04 ErrMax= 3.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.11D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.254 Goal= None Shift= 0.000 RMSDP=4.47D-05 MaxDP=1.03D-03 OVMax= 1.30D-03 Cycle 2 Pass 1 IDiag 1: E=-0.830555501672877 Delta-E= -0.000002844429 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.830555501672877 IErMin= 2 ErrMin= 4.34D-05 ErrMax= 4.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D+00 0.117D+01 Coeff: -0.174D+00 0.117D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=3.00D-04 DE=-2.84D-06 OVMax= 3.43D-04 Cycle 3 Pass 1 IDiag 1: E=-0.830555640974928 Delta-E= -0.000000139302 Rises=F Damp=F DIIS: error= 5.57D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.830555640974928 IErMin= 3 ErrMin= 5.57D-06 ErrMax= 5.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-10 BMatP= 3.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-01-0.227D+00 0.120D+01 Coeff: 0.252D-01-0.227D+00 0.120D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=3.92D-05 DE=-1.39D-07 OVMax= 4.00D-05 Cycle 4 Pass 1 IDiag 1: E=-0.830555642628258 Delta-E= -0.000000001653 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.830555642628258 IErMin= 4 ErrMin= 2.47D-07 ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 4.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-02 0.248D-01-0.159D+00 0.114D+01 Coeff: -0.249D-02 0.248D-01-0.159D+00 0.114D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.95D-08 MaxDP=1.70D-06 DE=-1.65D-09 OVMax= 1.59D-06 Cycle 5 Pass 1 IDiag 1: E=-0.830555642631737 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.84D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.830555642631737 IErMin= 5 ErrMin= 2.84D-08 ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-15 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-03-0.365D-02 0.239D-01-0.205D+00 0.118D+01 Coeff: 0.357D-03-0.365D-02 0.239D-01-0.205D+00 0.118D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.94D-09 MaxDP=9.96D-08 DE=-3.48D-12 OVMax= 1.49D-07 SCF Done: E(RHF) = -0.830555642632 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.2537 KE= 6.624923689637D-01 PE=-2.012873392642D+00 EE= 3.463246569182D-01 Leave Link 502 at Fri Dec 4 13:08:25 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12382519D+02 Leave Link 801 at Fri Dec 4 13:08:25 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 5.333353696573797 Root 2 : 11.319829991891540 Root 3 : 12.117279747713480 Root 4 : 14.392752907887640 Root 5 : 15.863896862954340 Root 6 : 15.863896862954420 Root 7 : 16.571646153936200 Root 8 : 16.571646153936310 Root 9 : 19.703391317005430 Root 10 : 32.680753441640470 Root 11 : 33.998050661977830 Root 12 : 48.990957757599970 Root 13 : 50.227740598574950 Root 14 : 50.227740598575480 Root 15 : 51.469779284926330 Root 16 : 51.469779284926940 Root 17 : 53.199309644811290 Root 18 : 56.454787892405920 Root 19 : 56.454787892405920 Root 20 : 56.510100096896370 Root 21 : 56.510105180877880 Root 22 : 56.511945748013170 Root 23 : 56.511945748013570 Root 24 : 56.572690531164870 Root 25 : 56.572690531165020 Root 26 : 56.600310429846590 Root 27 : 59.500783246500620 Root 28 : 82.263000284478310 Root 29 : 84.205819340896030 Root 30 : 119.290349061518400 Root 31 : 119.290349061520600 Root 32 : 119.315810802086800 Root 33 : 120.444238418321000 Root 34 : 120.444238418327400 Root 35 : 123.620540165226100 Root 36 : 162.654136725302900 Root 37 : 162.654136725302900 Root 38 : 162.655287782291000 Root 39 : 162.655287782291000 Root 40 : 162.663345092179500 Iteration 2 Dimension 62 NMult 40 NNew 22 CISAX will form 22 AO SS matrices at one time. NMat= 22 NSing= 22 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.099790660598301 Root 6 not converged, maximum delta is 0.099790660598301 Root 7 not converged, maximum delta is 0.105559496200687 Root 8 not converged, maximum delta is 0.105559496200688 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.333317941883957 Change is -0.000035754689839 Root 2 : 11.319782657729110 Change is -0.000047334162424 Root 3 : 12.117227141424240 Change is -0.000052606289234 Root 4 : 14.392740942600230 Change is -0.000011965287414 Root 5 : 15.863890277342160 Change is -0.000006585612177 Root 6 : 15.863890277342220 Change is -0.000006585612198 Root 7 : 16.571638044732890 Change is -0.000008109203310 Root 8 : 16.571638044732930 Change is -0.000008109203385 Root 9 : 19.703378127447210 Change is -0.000013189558212 Root 10 : 32.680639285712670 Change is -0.000114155927799 Root 11 : 33.997926907365380 Change is -0.000123754612453 Root 12 : 48.990897563885500 Change is -0.000060193714466 Root 13 : 50.227677515104670 Change is -0.000063083470284 Root 14 : 50.227677515105210 Change is -0.000063083470272 Root 15 : 51.469714807977890 Change is -0.000064476948437 Root 16 : 51.469714807978020 Change is -0.000064476948920 Root 17 : 53.199214853709410 Change is -0.000094791101883 Root 18 : 56.454667596518560 Change is -0.000120295887355 Root 19 : 56.454667596518730 Change is -0.000120295887185 Root 20 : 56.509969888320750 Change is -0.000130208575616 Root 21 : 56.509969892039440 Change is -0.000135288838433 Root 22 : 56.511808495824250 Change is -0.000137252188918 Root 23 : 56.511808495824650 Change is -0.000137252188930 Root 24 : 56.572559946552990 Change is -0.000130584611885 Root 25 : 56.572559946553170 Change is -0.000130584611849 Root 26 : 56.600175656228270 Change is -0.000134773618316 Root 27 : 59.500665101357000 Change is -0.000118145143625 Root 28 : 82.262347914924700 Change is -0.000652369553609 Root 29 : 84.205174493116930 Change is -0.000644847779093 Root 30 : 119.289919061560400 Change is -0.000429999958000 Root 31 : 119.289919061562600 Change is -0.000429999957928 Root 32 : 119.315385348417300 Change is -0.000425453669477 Root 33 : 120.443803738682400 Change is -0.000434679638652 Root 34 : 120.443803738688500 Change is -0.000434679638967 Root 35 : 123.620113837965300 Change is -0.000426327260781 Root 36 : 162.654135719012600 Change is -0.000001006290279 Root 37 : 162.654135719012700 Change is -0.000001006290158 Root 38 : 162.655287164123900 Change is -0.000000618167045 Root 39 : 162.655287164124100 Change is -0.000000618166948 Root 40 : 162.663344609125500 Change is -0.000000483053993 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.0660 16.5320 2.1601 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1870 0.0350 0.0104 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.2920 0.7797 0.0000 2.2772 0.8850 6 -0.7797 1.2920 0.0000 2.2772 0.8850 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.8387 0.7035 0.3396 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1454 0.0211 0.0719 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1731 0.0300 0.0449 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.4960 -0.2993 0.0000 0.3356 0.3837 6 0.2993 -0.4960 0.0000 0.3356 0.3837 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4639 0.2152 0.1981 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.8625 -1.4293 0.0000 6 1.4293 0.8625 0.0000 7 1.0623 1.1114 0.0000 8 -1.1114 1.0623 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.8378 0.0000 0.0000 0.0000 2 -0.7643 -0.7643 0.0914 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.9979 0.0000 0.0000 0.0000 4 0.2462 0.2462 3.1310 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.4293 -0.8625 6 0.0000 0.0000 0.0000 0.0000 0.8625 -1.4293 7 0.0000 0.0000 0.0000 0.0000 1.2708 -1.2146 8 0.0000 0.0000 0.0000 0.0000 1.2146 1.2708 9 0.0000 0.0000 -2.6736 0.0000 0.0000 0.0000 10 0.0400 0.0400 0.5570 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -788.0659 788.0655 0.0000 -0.0001 6 788.0655 -788.0659 0.0000 -0.0001 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.5910 0.5910 0.3940 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0324 -0.0324 -0.0216 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.6408 -0.2334 0.0000 0.8741 0.5828 6 -0.2334 -0.6408 0.0000 0.8741 0.5828 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.3891 0.3891 0.2594 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.3333 eV 232.47 nm f=2.1601 =0.000 1 -> 2 0.69607 1 -> 4 -0.12002 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.3198 eV 109.53 nm f=0.0000 =0.000 1 -> 3 0.70317 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.1172 eV 102.32 nm f=0.0104 =0.000 1 -> 2 0.11917 1 -> 4 0.69633 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.3927 eV 86.14 nm f=0.0000 =0.000 1 -> 5 0.70320 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.8639 eV 78.15 nm f=0.8850 =0.000 1 -> 6 0.70489 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.8639 eV 78.15 nm f=0.8850 =0.000 1 -> 7 0.70489 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.5716 eV 74.82 nm f=0.0000 =0.000 1 -> 8 0.60602 1 -> 9 -0.36425 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.5716 eV 74.82 nm f=0.0000 =0.000 1 -> 8 0.36425 1 -> 9 0.60602 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 19.7034 eV 62.93 nm f=0.3396 =0.000 1 -> 10 0.70570 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.6806 eV 37.94 nm f=0.0000 =0.000 1 -> 11 0.70693 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.370435804671 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:08:31 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12382519D+02 Leave Link 801 at Fri Dec 4 13:08:31 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276245 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1990048767D+00 E2= -0.9847718718D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1094990811D+01 E2 = -0.9847718718D-01 EUMP2 = -0.92903282980942D+00 Leave Link 804 at Fri Dec 4 13:08:32 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.19597440D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.4306141D-01 conv= 1.00D-06. RLE energy= -0.1467376172 E3= -0.52388330D-01 EUMP3= -0.98142115936D+00 E4(DQ)= -0.27955328D-01 UMP4(DQ)= -0.10093764870D+01 E4(SDQ)= -0.37409681D-01 UMP4(SDQ)= -0.10188308402D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.13086773 E(Corr)= -0.96142337647 NORM(A)= 0.12726108D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0049234D-01 conv= 1.00D-06. RLE energy= -0.1865034109 DE(Corr)= -0.16684528 E(CORR)= -0.99740091799 Delta=-3.60D-02 NORM(A)= 0.14222084D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.6299191D-02 conv= 1.00D-06. RLE energy= -0.1597586295 DE(Corr)= -0.17108466 E(CORR)= -1.0016403025 Delta=-4.24D-03 NORM(A)= 0.13135237D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.7390181D-02 conv= 1.00D-06. RLE energy= -0.1739350048 DE(Corr)= -0.16826591 E(CORR)= -0.99882155742 Delta= 2.82D-03 NORM(A)= 0.13707008D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7194562D-02 conv= 1.00D-06. RLE energy= -0.1702717723 DE(Corr)= -0.17106379 E(CORR)= -1.0016194373 Delta=-2.80D-03 NORM(A)= 0.13550452D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.0261786D-04 conv= 1.00D-06. RLE energy= -0.1703909896 DE(Corr)= -0.17034008 E(CORR)= -1.0008957248 Delta= 7.24D-04 NORM(A)= 0.13555796D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.7139540D-05 conv= 1.00D-06. RLE energy= -0.1703760969 DE(Corr)= -0.17038641 E(CORR)= -1.0009420555 Delta=-4.63D-05 NORM(A)= 0.13555185D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.1799479D-05 conv= 1.00D-06. RLE energy= -0.1703893046 DE(Corr)= -0.17038518 E(CORR)= -1.0009408252 Delta= 1.23D-06 NORM(A)= 0.13555722D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2010937D-05 conv= 1.00D-06. RLE energy= -0.1703863134 DE(Corr)= -0.17038715 E(CORR)= -1.0009427896 Delta=-1.96D-06 NORM(A)= 0.13555602D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5126510D-06 conv= 1.00D-06. RLE energy= -0.1703868562 DE(Corr)= -0.17038676 E(CORR)= -1.0009424058 Delta= 3.84D-07 NORM(A)= 0.13555624D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3579102D-07 conv= 1.00D-06. RLE energy= -0.1703868476 DE(Corr)= -0.17038684 E(CORR)= -1.0009424805 Delta=-7.47D-08 NORM(A)= 0.13555623D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.4290920D-08 conv= 1.00D-06. RLE energy= -0.1703868341 DE(Corr)= -0.17038683 E(CORR)= -1.0009424766 Delta= 3.90D-09 NORM(A)= 0.13555623D+01 CI/CC converged in 12 iterations to DelEn= 3.90D-09 Conv= 1.00D-08 ErrA1= 8.43D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.151857D+00 ABAB 1 1 2 2 -0.859101D+00 ABAB 1 1 2 4 -0.147121D+00 ABAB 1 1 4 2 -0.147121D+00 Largest amplitude= 8.59D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.164543244843 Root 2 = 15.637020358326 Root 3 = 16.898399628057 Root 4 = 18.780023861273 Root 5 = 20.311417670990 Root 6 = 20.311417670990 Root 7 = 21.056632182185 Root 8 = 21.056632182185 Root 9 = 24.245461816199 Root 10 = 37.353930553564 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.25D-01 Max= 7.85D-02 Root I= 2 Norm= 4.67D-01 Max= 1.88D-01 Root I= 3 Norm= 4.80D-01 Max= 1.37D-01 Root I= 4 Norm= 3.25D-01 Max= 1.45D-01 Root I= 5 Norm= 3.55D-01 Max= 1.53D-01 Root I= 6 Norm= 3.55D-01 Max= 1.62D-01 Root I= 7 Norm= 4.36D-01 Max= 1.94D-01 Root I= 8 Norm= 4.36D-01 Max= 1.80D-01 Root I= 9 Norm= 4.02D-01 Max= 1.56D-01 Root I= 10 Norm= 5.65D-01 Max= 1.98D-01 Root I= 11 Norm= 8.30D-01 Max= 7.27D-01 Root I= 12 Norm= 8.30D-01 Max= 6.92D-01 Root I= 13 Norm= 1.01D+00 Max= 7.66D-01 Root I= 14 Norm= 1.01D+00 Max= 8.95D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 8.698694631581 Root 2 = 11.252176193169 Root 3 = 13.289773329866 Root 4 = 14.197878609609 Root 5 = 16.455600050066 Root 6 = 16.455600050066 Root 7 = 16.661068377396 Root 8 = 16.661068377396 Root 9 = 16.808495604494 Root 10 = 17.059621973254 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.58D-01 Max= 4.37D-02 Root I= 2 Norm= 3.27D-01 Max= 9.80D-02 Root I= 3 Norm= 1.92D-01 Max= 6.67D-02 Root I= 4 Norm= 3.33D-01 Max= 9.84D-02 Root I= 5 Norm= 9.95D-02 Max= 3.52D-02 Root I= 6 Norm= 9.95D-02 Max= 3.82D-02 Root I= 7 Norm= 1.06D-01 Max= 5.26D-02 Root I= 8 Norm= 1.06D-01 Max= 5.59D-02 Root I= 9 Norm= 1.75D-01 Max= 3.25D-02 Root I= 10 Norm= 2.32D-01 Max= 5.59D-02 Root I= 11 Norm= 6.35D-01 Max= 3.60D-01 Root I= 12 Norm= 6.35D-01 Max= 3.59D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 36, NOld= 24, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 8.598998658687 Root 2 = 8.982636376205 Root 3 = 12.990704394161 Root 4 = 13.245412555413 Root 5 = 16.243128130832 Root 6 = 16.243128130832 Root 7 = 16.390087684380 Root 8 = 16.441363893486 Root 9 = 16.441363893486 Root 10 = 16.500163577954 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.87D-02 Max= 6.67D-03 Root I= 2 Norm= 1.66D-01 Max= 2.51D-02 Root I= 3 Norm= 4.10D-02 Max= 9.04D-03 Root I= 4 Norm= 9.50D-02 Max= 1.90D-02 Root I= 5 Norm= 2.73D-02 Max= 5.57D-03 Root I= 6 Norm= 2.73D-02 Max= 7.08D-03 Root I= 7 Norm= 4.00D-02 Max= 6.86D-03 Root I= 8 Norm= 2.43D-02 Max= 8.30D-03 Root I= 9 Norm= 2.43D-02 Max= 8.45D-03 Root I= 10 Norm= 9.00D-02 Max= 1.30D-02 Root I= 11 Norm= 6.98D-01 Max= 4.01D-01 Root I= 12 Norm= 6.98D-01 Max= 3.91D-01 Root I= 13 Norm= 6.36D-01 Max= 3.39D-01 Root I= 14 Norm= 6.36D-01 Max= 3.50D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 50, NOld= 36, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 8.598361186431 Root 2 = 8.672045435352 Root 3 = 12.981761440687 Root 4 = 13.127299497963 Root 5 = 16.222233667519 Root 6 = 16.222233667519 Root 7 = 16.368528172834 Root 8 = 16.417446264511 Root 9 = 16.417446264511 Root 10 = 16.443583890794 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.79D-03 Max= 9.49D-04 Root I= 2 Norm= 2.47D-02 Max= 4.58D-03 Root I= 3 Norm= 5.60D-03 Max= 1.39D-03 Root I= 4 Norm= 2.48D-02 Max= 5.98D-03 Root I= 5 Norm= 5.63D-03 Max= 1.39D-03 Root I= 6 Norm= 5.63D-03 Max= 1.18D-03 Root I= 7 Norm= 8.14D-03 Max= 1.79D-03 Root I= 8 Norm= 6.99D-03 Max= 1.52D-03 Root I= 9 Norm= 6.99D-03 Max= 1.43D-03 Root I= 10 Norm= 1.73D-02 Max= 3.02D-03 Root I= 11 Norm= 6.42D-01 Max= 3.59D-01 Root I= 12 Norm= 6.42D-01 Max= 3.45D-01 Root I= 13 Norm= 6.40D-01 Max= 3.44D-01 Root I= 14 Norm= 6.40D-01 Max= 3.43D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 64, NOld= 50, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 8.598456353460 Root 2 = 8.659049072463 Root 3 = 12.979118138019 Root 4 = 13.101656093795 Root 5 = 16.219994928623 Root 6 = 16.219994928623 Root 7 = 16.362724027337 Root 8 = 16.414832852418 Root 9 = 16.414832852418 Root 10 = 16.430661010151 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.47D-04 Max= 6.88D-05 Root I= 2 Norm= 3.39D-03 Max= 6.89D-04 Root I= 3 Norm= 9.38D-04 Max= 1.69D-04 Root I= 4 Norm= 5.87D-03 Max= 1.53D-03 Root I= 5 Norm= 9.54D-04 Max= 1.67D-04 Root I= 6 Norm= 9.54D-04 Max= 1.46D-04 Root I= 7 Norm= 1.94D-03 Max= 2.61D-04 Root I= 8 Norm= 1.21D-03 Max= 2.29D-04 Root I= 9 Norm= 1.21D-03 Max= 2.33D-04 Root I= 10 Norm= 4.81D-03 Max= 7.60D-04 Root I= 11 Norm= 6.57D-01 Max= 3.40D-01 Root I= 12 Norm= 6.57D-01 Max= 3.78D-01 Root I= 13 Norm= 6.61D-01 Max= 3.92D-01 Root I= 14 Norm= 6.61D-01 Max= 4.18D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 78, NOld= 64, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 8.598456479698 Root 2 = 8.657813090894 Root 3 = 12.978689547820 Root 4 = 13.099077625322 Root 5 = 16.219924474230 Root 6 = 16.219924474230 Root 7 = 16.362275557746 Root 8 = 16.414552122501 Root 9 = 16.414552122501 Root 10 = 16.427030522217 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.98D-05 Max= 9.93D-06 Root I= 2 Norm= 5.36D-04 Max= 1.46D-04 Root I= 3 Norm= 1.47D-04 Max= 2.22D-05 Root I= 4 Norm= 1.05D-03 Max= 2.17D-04 Root I= 5 Norm= 1.05D-04 Max= 1.89D-05 Root I= 6 Norm= 1.05D-04 Max= 1.85D-05 Root I= 7 Norm= 3.05D-04 Max= 5.01D-05 Root I= 8 Norm= 1.14D-04 Max= 2.36D-05 Root I= 9 Norm= 1.14D-04 Max= 2.26D-05 Root I= 10 Norm= 1.07D-03 Max= 2.54D-04 Root I= 11 Norm= 6.52D-01 Max= 3.99D-01 Root I= 12 Norm= 6.52D-01 Max= 4.11D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 90, NOld= 78, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 8.598456465327 Root 2 = 8.657795604745 Root 3 = 12.978654456213 Root 4 = 13.098981357309 Root 5 = 16.219963597465 Root 6 = 16.219963597465 Root 7 = 16.362266390688 Root 8 = 16.414578968960 Root 9 = 16.414578968960 Root 10 = 16.426864810496 Norms of the Right Residuals Root I= 1 Norm= 5.99D-06 Max= 1.08D-06 Root I= 2 Norm= 4.50D-05 Max= 1.46D-05 Root I= 3 Norm= 1.49D-05 Max= 2.83D-06 Root I= 4 Norm= 1.15D-04 Max= 2.52D-05 Root I= 5 Norm= 2.53D-05 Max= 4.16D-06 Root I= 6 Norm= 2.53D-05 Max= 4.15D-06 Root I= 7 Norm= 3.48D-05 Max= 5.82D-06 Root I= 8 Norm= 1.82D-05 Max= 4.11D-06 Root I= 9 Norm= 1.83D-05 Max= 3.76D-06 Root I= 10 Norm= 1.53D-04 Max= 5.69D-05 New vectors created: 9 Right Eigenvector. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 99, NOld= 90, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 8.598456420510 Root 2 = 8.657798950146 Root 3 = 12.978654284983 Root 4 = 13.098977812862 Root 5 = 16.219965935287 Root 6 = 16.219965935287 Root 7 = 16.362262001179 Root 8 = 16.414580636455 Root 9 = 16.414580636455 Root 10 = 16.426886136946 Norms of the Right Residuals Root I= 1 Norm= 3.67D-06 Max= 7.90D-07 Root I= 2 Norm= 5.48D-06 Max= 9.30D-07 Root I= 3 Norm= 1.75D-06 Max= 3.88D-07 Root I= 4 Norm= 1.43D-05 Max= 2.62D-06 Root I= 5 Norm= 3.55D-06 Max= 7.06D-07 Root I= 6 Norm= 3.34D-06 Max= 6.63D-07 Root I= 7 Norm= 4.53D-06 Max= 1.02D-06 Root I= 8 Norm= 2.80D-06 Max= 5.31D-07 Root I= 9 Norm= 2.79D-06 Max= 5.49D-07 Root I= 10 Norm= 4.51D-05 Max= 1.39D-05 New vectors created: 8 Right Eigenvector. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 107, NOld= 99, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 8.598456428811 Root 2 = 8.657799147282 Root 3 = 12.978654259192 Root 4 = 13.098977443713 Root 5 = 16.219965572374 Root 6 = 16.219965573407 Root 7 = 16.362261956721 Root 8 = 16.414581089218 Root 9 = 16.414581090128 Root 10 = 16.426891578855 Norms of the Right Residuals Root I= 1 Norm= 3.68D-06 Max= 8.32D-07 Root I= 2 Norm= 6.56D-07 Max= 1.15D-07 Root I= 3 Norm= 1.74D-06 Max= 4.05D-07 Root I= 4 Norm= 2.06D-06 Max= 4.26D-07 Root I= 5 Norm= 4.73D-07 Max= 8.84D-08 Root I= 6 Norm= 4.53D-07 Max= 9.88D-08 Root I= 7 Norm= 4.61D-07 Max= 8.98D-08 Root I= 8 Norm= 3.60D-07 Max= 8.21D-08 Root I= 9 Norm= 3.58D-07 Max= 6.83D-08 Root I= 10 Norm= 8.25D-06 Max= 1.28D-06 New vectors created: 5 Right Eigenvector. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 107, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 8.598456428811 Root 2 = 8.657799141822 Root 3 = 12.978654259192 Root 4 = 13.098977408581 Root 5 = 16.219965580399 Root 6 = 16.219965581556 Root 7 = 16.362261956721 Root 8 = 16.414581123782 Root 9 = 16.414581126422 Root 10 = 16.426891550014 Norms of the Right Residuals Root I= 1 Norm= 3.68D-06 Max= 8.32D-07 Root I= 2 Norm= 6.58D-07 Max= 1.19D-07 Root I= 3 Norm= 1.74D-06 Max= 4.05D-07 Root I= 4 Norm= 2.02D-06 Max= 4.67D-07 Root I= 5 Norm= 1.58D-07 Max= 3.07D-08 Root I= 6 Norm= 1.69D-07 Max= 3.06D-08 Root I= 7 Norm= 4.61D-07 Max= 8.98D-08 Root I= 8 Norm= 1.72D-07 Max= 2.62D-08 Root I= 9 Norm= 1.55D-07 Max= 2.55D-08 Root I= 10 Norm= 9.46D-07 Max= 1.55D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 112, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.598456428811 Root 2 = 8.657799141822 Root 3 = 12.978654259192 Root 4 = 13.098977408581 Root 5 = 16.219965567611 Root 6 = 16.219965570955 Root 7 = 16.362261956721 Root 8 = 16.414581123956 Root 9 = 16.414581124570 Root 10 = 16.426891550013 Norms of the Right Residuals Root I= 1 Norm= 3.68D-06 Max= 8.32D-07 Root I= 2 Norm= 6.58D-07 Max= 1.19D-07 Root I= 3 Norm= 1.74D-06 Max= 4.05D-07 Root I= 4 Norm= 2.02D-06 Max= 4.67D-07 Root I= 5 Norm= 1.52D-07 Max= 2.99D-08 Root I= 6 Norm= 1.41D-07 Max= 2.46D-08 Root I= 7 Norm= 4.61D-07 Max= 8.98D-08 Root I= 8 Norm= 2.21D-07 Max= 3.89D-08 Root I= 9 Norm= 2.27D-07 Max= 3.71D-08 Root I= 10 Norm= 9.46D-07 Max= 1.55D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 116, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 8.598456428811 Root 2 = 8.657799141822 Root 3 = 12.978654259192 Root 4 = 13.098977408581 Root 5 = 16.219965567969 Root 6 = 16.219965569292 Root 7 = 16.362261956722 Root 8 = 16.414581124904 Root 9 = 16.414581126153 Root 10 = 16.426891550014 Norms of the Right Residuals Root I= 1 Norm= 3.68D-06 Max= 8.32D-07 Root I= 2 Norm= 6.58D-07 Max= 1.19D-07 Root I= 3 Norm= 1.74D-06 Max= 4.05D-07 Root I= 4 Norm= 2.02D-06 Max= 4.67D-07 Root I= 5 Norm= 1.80D-07 Max= 4.16D-08 Root I= 6 Norm= 1.68D-07 Max= 3.77D-08 Root I= 7 Norm= 4.61D-07 Max= 8.98D-08 Root I= 8 Norm= 1.51D-07 Max= 2.64D-08 Root I= 9 Norm= 1.33D-07 Max= 1.67D-08 Root I= 10 Norm= 9.46D-07 Max= 1.55D-07 New vectors created: 3 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 120, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 8.598456428811 Root 2 = 8.657799141822 Root 3 = 12.978654259192 Root 4 = 13.098977408581 Root 5 = 16.219965568088 Root 6 = 16.219965568088 Root 7 = 16.362261956722 Root 8 = 16.414581125810 Root 9 = 16.414581125810 Root 10 = 16.426891550013 Norms of the Right Residuals Root I= 1 Norm= 3.68D-06 Max= 8.32D-07 Root I= 2 Norm= 6.58D-07 Max= 1.19D-07 Root I= 3 Norm= 1.74D-06 Max= 4.05D-07 Root I= 4 Norm= 2.02D-06 Max= 4.67D-07 Root I= 5 Norm= 1.11D-07 Max= 1.50D-08 Root I= 6 Norm= 1.21D-07 Max= 2.29D-08 Root I= 7 Norm= 4.61D-07 Max= 8.98D-08 Root I= 8 Norm= 1.03D-07 Max= 1.35D-08 Root I= 9 Norm= 1.24D-07 Max= 2.35D-08 Root I= 10 Norm= 9.46D-07 Max= 1.55D-07 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.315987473217 8.598456428811 144.193540513343 2 0.318168277887 8.657799141822 143.205202050812 3 0.476956788590 12.978654259192 95.529309176403 4 0.481378583160 13.098977408581 94.651806530165 5 0.596072792595 16.219965568088 76.439242131272 6 0.596072792595 16.219965568088 76.439242131272 7 0.601302088884 16.362261956722 75.774479023707 8 0.603224783053 16.414581125810 75.532958527374 9 0.603224783053 16.414581125810 75.532958527374 10 0.603677182838 16.426891550013 75.476353614752 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.5985 eV 144.19 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.643997 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.643997 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.250283 1 1 1 1 2 1 5 1 -0.104371 1 1 1 1 3 1 2 1 -0.250283 1 1 1 1 5 1 2 1 -0.104371 ---------------------------------------------- Excited State 2: Singlet-A 8.6578 eV 143.21 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.216815 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.216815 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.935111 ---------------------------------------------- Excited State 3: Singlet-A 12.9787 eV 95.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.527405 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.527405 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.435095 1 1 1 1 2 1 5 1 -0.125793 1 1 1 1 3 1 2 1 0.435095 1 1 1 1 5 1 2 1 -0.125793 ---------------------------------------------- Excited State 4: Singlet-A 13.0990 eV 94.65 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.475098 1 1 5 1 -0.102914 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.475098 1 1 5 1 -0.102914 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.261669 1 1 1 1 2 1 4 1 -0.454904 1 1 1 1 4 1 2 1 -0.454904 1 1 1 1 4 1 4 1 -0.175609 ---------------------------------------------- Excited State 5: Singlet-A 16.2200 eV 76.44 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 -0.487047 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 -0.487047 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.270513 1 1 1 1 2 1 7 1 0.421523 1 1 1 1 6 1 2 1 0.270513 1 1 1 1 7 1 2 1 0.421523 ---------------------------------------------- Excited State 6: Singlet-A 16.2200 eV 76.44 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.409126 1 1 9 1 -0.270216 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.409126 1 1 9 1 -0.270216 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.148570 1 1 1 1 2 1 7 1 0.478315 1 1 1 1 6 1 2 1 -0.148570 1 1 1 1 7 1 2 1 0.478315 ---------------------------------------------- Excited State 7: Singlet-A 16.3623 eV 75.77 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.129547 1 1 10 1 -0.342842 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.129547 1 1 10 1 -0.342842 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.204926 1 1 1 1 2 1 5 1 0.554292 1 1 1 1 3 1 2 1 0.204926 1 1 1 1 5 1 2 1 0.554292 ---------------------------------------------- Excited State 8: Singlet-A 16.4146 eV 75.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.112732 1 1 7 1 0.524764 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.112732 1 1 7 1 0.524764 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.206140 1 1 1 1 2 1 9 1 -0.401505 1 1 1 1 8 1 2 1 0.206140 1 1 1 1 9 1 2 1 -0.401505 ---------------------------------------------- Excited State 9: Singlet-A 16.4146 eV 75.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.477031 1 1 7 1 0.246023 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.477031 1 1 7 1 0.246023 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.441438 1 1 1 1 8 1 2 1 0.441438 ---------------------------------------------- Excited State 10: Singlet-A 16.4269 eV 75.48 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.175550 1 1 5 1 -0.574298 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.175550 1 1 5 1 -0.574298 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.212639 1 1 1 1 2 1 4 1 -0.119773 1 1 1 1 2 1 10 1 0.308736 1 1 1 1 4 1 2 1 -0.119773 1 1 1 1 10 1 2 1 0.308736 Total Energy, E(EOM-CCSD) = -0.397265293740 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:09:55 2020, MaxMem= 33554432 cpu: 8.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 52 5.858151 Leave Link 108 at Fri Dec 4 13:09:55 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.100000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.100000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 104.3611031 104.3611031 Leave Link 202 at Fri Dec 4 13:09:55 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1707023254 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:09:56 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:09:56 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:09:56 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:09:56 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.948113192784129 Leave Link 401 at Fri Dec 4 13:09:56 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071519. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.827663843558030 DIIS: error= 3.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.827663843558030 IErMin= 1 ErrMin= 3.09D-04 ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-07 BMatP= 9.78D-07 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.243 Goal= None Shift= 0.000 RMSDP=4.35D-05 MaxDP=9.98D-04 OVMax= 1.24D-03 Cycle 2 Pass 1 IDiag 1: E=-0.827666403859217 Delta-E= -0.000002560301 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.827666403859217 IErMin= 2 ErrMin= 3.99D-05 ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 9.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D+00 0.118D+01 Coeff: -0.175D+00 0.118D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=2.88D-04 DE=-2.56D-06 OVMax= 3.26D-04 Cycle 3 Pass 1 IDiag 1: E=-0.827666528991862 Delta-E= -0.000000125133 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.827666528991862 IErMin= 3 ErrMin= 5.21D-06 ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-10 BMatP= 3.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-01-0.225D+00 0.120D+01 Coeff: 0.252D-01-0.225D+00 0.120D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=3.66D-05 DE=-1.25D-07 OVMax= 3.71D-05 Cycle 4 Pass 1 IDiag 1: E=-0.827666530411209 Delta-E= -0.000000001419 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.827666530411209 IErMin= 4 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 4.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-02 0.250D-01-0.159D+00 0.114D+01 Coeff: -0.254D-02 0.250D-01-0.159D+00 0.114D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=8.10D-08 MaxDP=1.49D-06 DE=-1.42D-09 OVMax= 1.47D-06 Cycle 5 Pass 1 IDiag 1: E=-0.827666530414194 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.827666530414194 IErMin= 5 ErrMin= 2.79D-08 ErrMax= 2.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-15 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-03-0.375D-02 0.244D-01-0.212D+00 0.119D+01 Coeff: 0.373D-03-0.375D-02 0.244D-01-0.212D+00 0.119D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.99D-09 MaxDP=1.01D-07 DE=-2.98D-12 OVMax= 1.49D-07 SCF Done: E(RHF) = -0.827666530414 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.2466 KE= 6.639333185492D-01 PE=-2.006764885070D+00 EE= 3.444627107547D-01 Leave Link 502 at Fri Dec 4 13:09:57 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12387460D+02 Leave Link 801 at Fri Dec 4 13:09:57 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 5.312544497157565 Root 2 : 11.250967918377330 Root 3 : 12.090853595505920 Root 4 : 14.464899119246590 Root 5 : 15.879581234678340 Root 6 : 15.879581234678390 Root 7 : 16.505474172209700 Root 8 : 16.505474172209910 Root 9 : 19.466794523818680 Root 10 : 32.768437120458690 Root 11 : 33.894869222469330 Root 12 : 48.850648389827970 Root 13 : 50.255848652725840 Root 14 : 50.255848652727260 Root 15 : 51.402881249798410 Root 16 : 51.402881249800370 Root 17 : 53.377967912019980 Root 18 : 56.442404840531740 Root 19 : 56.442404840531940 Root 20 : 56.488939327694870 Root 21 : 56.488939327695050 Root 22 : 56.489171525001550 Root 23 : 56.489171525001550 Root 24 : 56.525127354197910 Root 25 : 56.525127354197960 Root 26 : 56.569766325443640 Root 27 : 59.005559558094300 Root 28 : 82.253249952646870 Root 29 : 84.127527134635740 Root 30 : 118.961244316051400 Root 31 : 119.296174285185400 Root 32 : 119.296174285191600 Root 33 : 120.383876284243000 Root 34 : 120.383876284251300 Root 35 : 123.678726025577700 Root 36 : 162.634017566434900 Root 37 : 162.634017566435000 Root 38 : 162.635112908244300 Root 39 : 162.635112908244300 Root 40 : 162.646266688897600 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.503969944766827 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.503969944766827 Root 7 not converged, maximum delta is 0.284252167015741 Root 8 not converged, maximum delta is 0.284252167015741 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.312508977485081 Change is -0.000035519672484 Root 2 : 11.250920425345430 Change is -0.000047493031897 Root 3 : 12.090801076135520 Change is -0.000052519370399 Root 4 : 14.464891316256940 Change is -0.000007802989650 Root 5 : 15.879574778359640 Change is -0.000006456318749 Root 6 : 15.879574778359660 Change is -0.000006456318683 Root 7 : 16.505466144404460 Change is -0.000008027805239 Root 8 : 16.505466144404520 Change is -0.000008027805387 Root 9 : 19.466781204341330 Change is -0.000013319477351 Root 10 : 32.768322916432400 Change is -0.000114204026292 Root 11 : 33.894745534131450 Change is -0.000123688337882 Root 12 : 48.850588114759530 Change is -0.000060275068438 Root 13 : 50.255785399781780 Change is -0.000063252944061 Root 14 : 50.255785399782970 Change is -0.000063252944296 Root 15 : 51.402816986631360 Change is -0.000064263167054 Root 16 : 51.402816986633300 Change is -0.000064263167066 Root 17 : 53.377874325127810 Change is -0.000093586892172 Root 18 : 56.442283461660790 Change is -0.000121378871157 Root 19 : 56.442283461660890 Change is -0.000121378870843 Root 20 : 56.488804002466170 Change is -0.000135325228701 Root 21 : 56.488804002466250 Change is -0.000135325228798 Root 22 : 56.489034368995250 Change is -0.000137156006300 Root 23 : 56.489034368995540 Change is -0.000137156006010 Root 24 : 56.524996247118590 Change is -0.000131107079320 Root 25 : 56.524996247118640 Change is -0.000131107079332 Root 26 : 56.569645123201110 Change is -0.000121202242531 Root 27 : 59.005442031570120 Change is -0.000117526524181 Root 28 : 82.252595815342030 Change is -0.000654137304825 Root 29 : 84.126879709314410 Change is -0.000647425321342 Root 30 : 118.960817714116900 Change is -0.000426601934576 Root 31 : 119.295743409936100 Change is -0.000430875249297 Root 32 : 119.295743409942300 Change is -0.000430875249297 Root 33 : 120.383440863903100 Change is -0.000435420339906 Root 34 : 120.383440863911200 Change is -0.000435420340051 Root 35 : 123.678298552773900 Change is -0.000427472803824 Root 36 : 162.634016666737400 Change is -0.000000899697510 Root 37 : 162.634016666737400 Change is -0.000000899697534 Root 38 : 162.635112336571600 Change is -0.000000571672722 Root 39 : 162.635112336571600 Change is -0.000000571672649 Root 40 : 162.646265907421700 Change is -0.000000781475892 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.1289 17.0482 2.2189 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1959 0.0384 0.0114 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.3531 1.4662 0.0000 2.2746 0.8849 6 1.4662 -0.3531 0.0000 2.2746 0.8849 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.8661 0.7502 0.3578 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1395 0.0195 0.0665 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1748 0.0306 0.0459 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.1356 -0.5629 0.0000 0.3352 0.3829 6 -0.5629 0.1356 0.0000 0.3352 0.3829 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4677 0.2187 0.2038 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.6487 -0.3971 0.0000 6 -0.3971 -1.6487 0.0000 7 -0.8452 1.3218 0.0000 8 -1.3218 -0.8452 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.8173 0.0000 0.0000 0.0000 2 -0.7542 -0.7542 0.1379 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.0243 0.0000 0.0000 0.0000 4 0.2541 0.2541 3.1915 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -0.3971 -1.6487 6 0.0000 0.0000 0.0000 0.0000 -1.6487 0.3971 7 0.0000 0.0000 0.0000 0.0000 1.4979 0.9578 8 0.0000 0.0000 0.0000 0.0000 -0.9578 1.4979 9 0.0000 0.0000 -2.7396 0.0000 0.0000 0.0000 10 0.0463 0.0463 0.5171 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -411.7014 411.7026 0.0000 0.0004 6 411.7026 -411.7014 0.0000 0.0004 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.5760 0.5760 0.3840 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0343 -0.0343 -0.0228 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.0479 -0.8253 0.0000 0.8732 0.5821 6 -0.8253 -0.0479 0.0000 0.8732 0.5821 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4050 0.4050 0.2700 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.3125 eV 233.38 nm f=2.2189 =0.000 1 -> 2 0.69578 1 -> 4 -0.12146 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.2509 eV 110.20 nm f=0.0000 =0.000 1 -> 3 0.70348 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.0908 eV 102.54 nm f=0.0114 =0.000 1 -> 2 0.12052 1 -> 4 0.69607 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.4649 eV 85.71 nm f=0.0000 =0.000 1 -> 5 0.70351 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.8796 eV 78.08 nm f=0.8849 =0.000 1 -> 6 -0.23138 1 -> 7 0.66815 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.8796 eV 78.08 nm f=0.8849 =0.000 1 -> 6 0.66815 1 -> 7 0.23138 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.5055 eV 75.12 nm f=0.0000 =0.000 1 -> 8 0.51891 1 -> 9 0.48028 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.5055 eV 75.12 nm f=0.0000 =0.000 1 -> 8 -0.48028 1 -> 9 0.51891 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 19.4668 eV 63.69 nm f=0.3578 =0.000 1 -> 10 0.70567 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.7683 eV 37.84 nm f=0.0000 =0.000 1 -> 11 0.70695 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.376547231166 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:09:59 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12387460D+02 Leave Link 801 at Fri Dec 4 13:09:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276369 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2098263234D+00 E2= -0.1012536460D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1099921053D+01 E2 = -0.1012536460D+00 EUMP2 = -0.92892017643059D+00 Leave Link 804 at Fri Dec 4 13:10:00 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.21245680D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.4734895D-01 conv= 1.00D-06. RLE energy= -0.1500542847 E3= -0.54603004D-01 EUMP3= -0.98352318047D+00 E4(DQ)= -0.28716663D-01 UMP4(DQ)= -0.10122398439D+01 E4(SDQ)= -0.38687551D-01 UMP4(SDQ)= -0.10222107312D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.13418602 E(Corr)= -0.96185255295 NORM(A)= 0.12826210D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0037393D-01 conv= 1.00D-06. RLE energy= -0.1894918086 DE(Corr)= -0.17042770 E(CORR)= -0.99809423444 Delta=-3.62D-02 NORM(A)= 0.14304067D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.9611473D-02 conv= 1.00D-06. RLE energy= -0.1619444906 DE(Corr)= -0.17343290 E(CORR)= -1.0010994329 Delta=-3.01D-03 NORM(A)= 0.13184114D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.0882686D-02 conv= 1.00D-06. RLE energy= -0.1768579160 DE(Corr)= -0.17113397 E(CORR)= -0.99880049955 Delta= 2.30D-03 NORM(A)= 0.13785051D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8439611D-02 conv= 1.00D-06. RLE energy= -0.1729764146 DE(Corr)= -0.17375320 E(CORR)= -1.0014197338 Delta=-2.62D-03 NORM(A)= 0.13619341D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.8954798D-04 conv= 1.00D-06. RLE energy= -0.1731330129 DE(Corr)= -0.17307765 E(CORR)= -1.0007441829 Delta= 6.76D-04 NORM(A)= 0.13626264D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.6649393D-05 conv= 1.00D-06. RLE energy= -0.1731177937 DE(Corr)= -0.17312847 E(CORR)= -1.0007950045 Delta=-5.08D-05 NORM(A)= 0.13625645D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.6159138D-05 conv= 1.00D-06. RLE energy= -0.1731317634 DE(Corr)= -0.17312771 E(CORR)= -1.0007942372 Delta= 7.67D-07 NORM(A)= 0.13626213D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2728658D-05 conv= 1.00D-06. RLE energy= -0.1731286752 DE(Corr)= -0.17312946 E(CORR)= -1.0007959862 Delta=-1.75D-06 NORM(A)= 0.13626089D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5563265D-06 conv= 1.00D-06. RLE energy= -0.1731292104 DE(Corr)= -0.17312913 E(CORR)= -1.0007956640 Delta= 3.22D-07 NORM(A)= 0.13626111D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1491660D-07 conv= 1.00D-06. RLE energy= -0.1731292080 DE(Corr)= -0.17312920 E(CORR)= -1.0007957265 Delta=-6.25D-08 NORM(A)= 0.13626111D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.2431999D-08 conv= 1.00D-06. RLE energy= -0.1731291938 DE(Corr)= -0.17312919 E(CORR)= -1.0007957233 Delta= 3.22D-09 NORM(A)= 0.13626110D+01 CI/CC converged in 12 iterations to DelEn= 3.22D-09 Conv= 1.00D-08 ErrA1= 9.24D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.154709D+00 ABAB 1 1 2 2 -0.869505D+00 ABAB 1 1 2 4 -0.147072D+00 ABAB 1 1 4 2 -0.147072D+00 Largest amplitude= 8.70D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.214300246912 Root 2 = 15.634702175667 Root 3 = 16.948120039188 Root 4 = 18.927090305377 Root 5 = 20.401206617480 Root 6 = 20.401206617480 Root 7 = 21.061887952075 Root 8 = 21.061887952075 Root 9 = 24.080920186848 Root 10 = 37.515927646855 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.22D-01 Max= 7.91D-02 Root I= 2 Norm= 4.69D-01 Max= 1.90D-01 Root I= 3 Norm= 4.81D-01 Max= 1.36D-01 Root I= 4 Norm= 3.27D-01 Max= 1.46D-01 Root I= 5 Norm= 3.60D-01 Max= 1.72D-01 Root I= 6 Norm= 3.60D-01 Max= 1.69D-01 Root I= 7 Norm= 3.74D-01 Max= 1.76D-01 Root I= 8 Norm= 3.74D-01 Max= 1.71D-01 Root I= 9 Norm= 4.03D-01 Max= 1.56D-01 Root I= 10 Norm= 5.66D-01 Max= 1.99D-01 Root I= 11 Norm= 8.42D-01 Max= 7.17D-01 Root I= 12 Norm= 8.42D-01 Max= 6.38D-01 Root I= 13 Norm= 8.67D-01 Max= 7.34D-01 Root I= 14 Norm= 8.67D-01 Max= 7.73D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 8.756822972555 Root 2 = 11.459337542789 Root 3 = 13.280765074460 Root 4 = 14.099958188278 Root 5 = 16.453008173566 Root 6 = 16.453008173566 Root 7 = 16.658413307238 Root 8 = 16.658413307238 Root 9 = 16.777600281501 Root 10 = 17.064552416239 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.57D-01 Max= 4.41D-02 Root I= 2 Norm= 3.37D-01 Max= 1.04D-01 Root I= 3 Norm= 1.87D-01 Max= 6.69D-02 Root I= 4 Norm= 3.27D-01 Max= 1.00D-01 Root I= 5 Norm= 1.04D-01 Max= 4.06D-02 Root I= 6 Norm= 1.04D-01 Max= 4.88D-02 Root I= 7 Norm= 1.01D-01 Max= 4.57D-02 Root I= 8 Norm= 1.02D-01 Max= 4.17D-02 Root I= 9 Norm= 1.84D-01 Max= 3.66D-02 Root I= 10 Norm= 2.33D-01 Max= 5.91D-02 Root I= 11 Norm= 6.65D-01 Max= 3.76D-01 Root I= 12 Norm= 6.65D-01 Max= 3.84D-01 Root I= 13 Norm= 6.60D-01 Max= 4.00D-01 Root I= 14 Norm= 6.60D-01 Max= 4.25D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 8.656803796977 Root 2 = 9.059994194194 Root 3 = 12.995230109931 Root 4 = 13.222229481089 Root 5 = 16.243688883526 Root 6 = 16.243688883526 Root 7 = 16.328267132820 Root 8 = 16.436828163193 Root 9 = 16.436828163193 Root 10 = 16.470977849229 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.83D-02 Max= 6.56D-03 Root I= 2 Norm= 1.74D-01 Max= 2.92D-02 Root I= 3 Norm= 3.95D-02 Max= 8.66D-03 Root I= 4 Norm= 8.70D-02 Max= 1.76D-02 Root I= 5 Norm= 2.38D-02 Max= 6.19D-03 Root I= 6 Norm= 2.38D-02 Max= 6.19D-03 Root I= 7 Norm= 4.10D-02 Max= 6.99D-03 Root I= 8 Norm= 2.62D-02 Max= 8.12D-03 Root I= 9 Norm= 2.62D-02 Max= 6.75D-03 Root I= 10 Norm= 9.04D-02 Max= 1.29D-02 Root I= 11 Norm= 6.17D-01 Max= 3.47D-01 Root I= 12 Norm= 6.17D-01 Max= 3.47D-01 Root I= 13 Norm= 6.58D-01 Max= 4.00D-01 Root I= 14 Norm= 6.58D-01 Max= 4.07D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 8.656298320696 Root 2 = 8.720973136092 Root 3 = 12.986491207874 Root 4 = 13.116617135698 Root 5 = 16.222739175891 Root 6 = 16.222739175891 Root 7 = 16.305904275097 Root 8 = 16.411656193768 Root 9 = 16.416041171616 Root 10 = 16.416041171616 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.76D-03 Max= 9.44D-04 Root I= 2 Norm= 2.56D-02 Max= 5.23D-03 Root I= 3 Norm= 5.32D-03 Max= 1.34D-03 Root I= 4 Norm= 2.28D-02 Max= 5.61D-03 Root I= 5 Norm= 5.36D-03 Max= 1.15D-03 Root I= 6 Norm= 5.36D-03 Max= 1.20D-03 Root I= 7 Norm= 8.08D-03 Max= 1.77D-03 Root I= 8 Norm= 1.76D-02 Max= 3.17D-03 Root I= 9 Norm= 6.38D-03 Max= 1.58D-03 Root I= 10 Norm= 6.38D-03 Max= 1.31D-03 Root I= 11 Norm= 6.18D-01 Max= 3.55D-01 Root I= 12 Norm= 6.18D-01 Max= 3.51D-01 Root I= 13 Norm= 6.93D-01 Max= 3.57D-01 Root I= 14 Norm= 6.93D-01 Max= 4.36D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 8.656406920848 Root 2 = 8.709147731358 Root 3 = 12.984080430877 Root 4 = 13.093215272835 Root 5 = 16.220564431278 Root 6 = 16.220564431278 Root 7 = 16.300065000974 Root 8 = 16.397721742543 Root 9 = 16.413291834161 Root 10 = 16.413291834161 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.47D-04 Max= 7.09D-05 Root I= 2 Norm= 3.24D-03 Max= 7.09D-04 Root I= 3 Norm= 8.70D-04 Max= 1.48D-04 Root I= 4 Norm= 5.35D-03 Max= 1.40D-03 Root I= 5 Norm= 9.19D-04 Max= 1.55D-04 Root I= 6 Norm= 9.19D-04 Max= 1.25D-04 Root I= 7 Norm= 1.93D-03 Max= 2.64D-04 Root I= 8 Norm= 4.99D-03 Max= 7.77D-04 Root I= 9 Norm= 9.98D-04 Max= 2.23D-04 Root I= 10 Norm= 9.98D-04 Max= 1.87D-04 Root I= 11 Norm= 6.42D-01 Max= 3.64D-01 Root I= 12 Norm= 6.42D-01 Max= 3.58D-01 Root I= 13 Norm= 6.42D-01 Max= 3.26D-01 Root I= 14 Norm= 6.42D-01 Max= 3.87D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 8.656406640864 Root 2 = 8.707907362506 Root 3 = 12.983684933881 Root 4 = 13.090711962810 Root 5 = 16.220493127911 Root 6 = 16.220493127911 Root 7 = 16.299565442259 Root 8 = 16.394084268575 Root 9 = 16.413204404737 Root 10 = 16.413204404737 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.87D-05 Max= 9.68D-06 Root I= 2 Norm= 4.85D-04 Max= 1.39D-04 Root I= 3 Norm= 1.36D-04 Max= 2.07D-05 Root I= 4 Norm= 9.22D-04 Max= 1.89D-04 Root I= 5 Norm= 1.00D-04 Max= 1.82D-05 Root I= 6 Norm= 1.00D-04 Max= 1.88D-05 Root I= 7 Norm= 3.03D-04 Max= 5.01D-05 Root I= 8 Norm= 1.08D-03 Max= 2.69D-04 Root I= 9 Norm= 1.17D-04 Max= 1.90D-05 Root I= 10 Norm= 1.17D-04 Max= 2.35D-05 Root I= 11 Norm= 7.06D-01 Max= 4.26D-01 Root I= 12 Norm= 7.06D-01 Max= 3.72D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 8.656406499569 Root 2 = 8.707894190436 Root 3 = 12.983651978129 Root 4 = 13.090646588919 Root 5 = 16.220530501897 Root 6 = 16.220530502290 Root 7 = 16.299549428011 Root 8 = 16.393930129053 Root 9 = 16.413250674433 Root 10 = 16.413250674433 Norms of the Right Residuals Root I= 1 Norm= 5.94D-06 Max= 1.09D-06 Root I= 2 Norm= 4.26D-05 Max= 1.46D-05 Root I= 3 Norm= 1.37D-05 Max= 2.65D-06 Root I= 4 Norm= 1.07D-04 Max= 2.36D-05 Root I= 5 Norm= 2.42D-05 Max= 3.88D-06 Root I= 6 Norm= 2.42D-05 Max= 3.97D-06 Root I= 7 Norm= 3.45D-05 Max= 5.68D-06 Root I= 8 Norm= 1.03D-04 Max= 3.37D-05 Root I= 9 Norm= 1.85D-05 Max= 3.65D-06 Root I= 10 Norm= 1.85D-05 Max= 3.76D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 101, NOld= 92, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 8.656406455200 Root 2 = 8.707897785470 Root 3 = 12.983651935036 Root 4 = 13.090645366116 Root 5 = 16.220533028343 Root 6 = 16.220533029021 Root 7 = 16.299544198855 Root 8 = 16.393937106137 Root 9 = 16.413249017131 Root 10 = 16.413249017131 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.50D-06 Max= 7.33D-07 Root I= 2 Norm= 5.42D-06 Max= 1.10D-06 Root I= 3 Norm= 1.62D-06 Max= 3.64D-07 Root I= 4 Norm= 1.38D-05 Max= 2.45D-06 Root I= 5 Norm= 3.40D-06 Max= 7.38D-07 Root I= 6 Norm= 3.40D-06 Max= 7.64D-07 Root I= 7 Norm= 4.46D-06 Max= 9.76D-07 Root I= 8 Norm= 1.57D-05 Max= 3.35D-06 Root I= 9 Norm= 2.52D-06 Max= 4.30D-07 Root I= 10 Norm= 2.53D-06 Max= 5.06D-07 Root I= 11 Norm= 6.61D-01 Max= 4.11D-01 Root I= 12 Norm= 6.61D-01 Max= 3.97D-01 New vectors created: 10 Right Eigenvector. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 101, NNew= 10 Right eigenvalues (eV) at iteration 9 Root 1 = 8.656406461007 Root 2 = 8.707897942880 Root 3 = 12.983651928528 Root 4 = 13.090644697627 Root 5 = 16.220532672791 Root 6 = 16.220532672791 Root 7 = 16.299544061553 Root 8 = 16.393937496394 Root 9 = 16.413248761958 Root 10 = 16.413248761958 Norms of the Right Residuals Root I= 1 Norm= 3.51D-06 Max= 7.66D-07 Root I= 2 Norm= 6.28D-07 Max= 1.25D-07 Root I= 3 Norm= 1.62D-06 Max= 3.68D-07 Root I= 4 Norm= 1.94D-06 Max= 4.16D-07 Root I= 5 Norm= 6.00D-07 Max= 1.30D-07 Root I= 6 Norm= 5.77D-07 Max= 1.25D-07 Root I= 7 Norm= 4.43D-07 Max= 8.59D-08 Root I= 8 Norm= 1.76D-06 Max= 3.09D-07 Root I= 9 Norm= 5.00D-07 Max= 9.13D-08 Root I= 10 Norm= 3.82D-07 Max= 7.63D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 8.656406461007 Root 2 = 8.707897942880 Root 3 = 12.983651928528 Root 4 = 13.090644697627 Root 5 = 16.220532680010 Root 6 = 16.220532680969 Root 7 = 16.299544061553 Root 8 = 16.393937496394 Root 9 = 16.413248754704 Root 10 = 16.413248756836 Norms of the Right Residuals Root I= 1 Norm= 3.51D-06 Max= 7.66D-07 Root I= 2 Norm= 6.28D-07 Max= 1.25D-07 Root I= 3 Norm= 1.62D-06 Max= 3.68D-07 Root I= 4 Norm= 1.94D-06 Max= 4.16D-07 Root I= 5 Norm= 2.39D-07 Max= 3.78D-08 Root I= 6 Norm= 1.19D-07 Max= 1.69D-08 Root I= 7 Norm= 4.43D-07 Max= 8.59D-08 Root I= 8 Norm= 1.76D-06 Max= 3.09D-07 Root I= 9 Norm= 1.55D-07 Max= 2.15D-08 Root I= 10 Norm= 2.20D-07 Max= 3.97D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 115, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.656406461007 Root 2 = 8.707897942880 Root 3 = 12.983651928528 Root 4 = 13.090644697627 Root 5 = 16.220532668488 Root 6 = 16.220532670619 Root 7 = 16.299544061553 Root 8 = 16.393937496394 Root 9 = 16.413248748022 Root 10 = 16.413248750900 Norms of the Right Residuals Root I= 1 Norm= 3.51D-06 Max= 7.66D-07 Root I= 2 Norm= 6.28D-07 Max= 1.25D-07 Root I= 3 Norm= 1.62D-06 Max= 3.68D-07 Root I= 4 Norm= 1.94D-06 Max= 4.16D-07 Root I= 5 Norm= 1.71D-07 Max= 2.87D-08 Root I= 6 Norm= 1.79D-07 Max= 3.29D-08 Root I= 7 Norm= 4.43D-07 Max= 8.59D-08 Root I= 8 Norm= 1.76D-06 Max= 3.09D-07 Root I= 9 Norm= 1.77D-07 Max= 1.94D-08 Root I= 10 Norm= 1.53D-07 Max= 2.70D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 119, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 8.656406461007 Root 2 = 8.707897942880 Root 3 = 12.983651928528 Root 4 = 13.090644697627 Root 5 = 16.220532667962 Root 6 = 16.220532669478 Root 7 = 16.299544061553 Root 8 = 16.393937496394 Root 9 = 16.413248748415 Root 10 = 16.413248748415 Norms of the Right Residuals Root I= 1 Norm= 3.51D-06 Max= 7.66D-07 Root I= 2 Norm= 6.28D-07 Max= 1.25D-07 Root I= 3 Norm= 1.62D-06 Max= 3.68D-07 Root I= 4 Norm= 1.94D-06 Max= 4.16D-07 Root I= 5 Norm= 1.29D-07 Max= 1.77D-08 Root I= 6 Norm= 1.27D-07 Max= 2.25D-08 Root I= 7 Norm= 4.43D-07 Max= 8.59D-08 Root I= 8 Norm= 1.76D-06 Max= 3.09D-07 Root I= 9 Norm= 1.51D-07 Max= 2.72D-08 Root I= 10 Norm= 1.75D-07 Max= 2.16D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 126, NOld= 123, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 8.656406461007 Root 2 = 8.707897942880 Root 3 = 12.983651928528 Root 4 = 13.090644697627 Root 5 = 16.220532668001 Root 6 = 16.220532669368 Root 7 = 16.299544061553 Root 8 = 16.393937496394 Root 9 = 16.413248748548 Root 10 = 16.413248748548 Norms of the Right Residuals Root I= 1 Norm= 3.51D-06 Max= 7.66D-07 Root I= 2 Norm= 6.28D-07 Max= 1.25D-07 Root I= 3 Norm= 1.62D-06 Max= 3.68D-07 Root I= 4 Norm= 1.94D-06 Max= 4.16D-07 Root I= 5 Norm= 1.23D-07 Max= 1.73D-08 Root I= 6 Norm= 1.20D-07 Max= 2.29D-08 Root I= 7 Norm= 4.43D-07 Max= 8.59D-08 Root I= 8 Norm= 1.76D-06 Max= 3.09D-07 Root I= 9 Norm= 1.48D-07 Max= 2.24D-08 Root I= 10 Norm= 1.65D-07 Max= 1.97D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.318117097807 8.656406461007 143.228241534747 2 0.320009375029 8.707897942880 142.381305287778 3 0.477140449567 12.983651928528 95.492538019737 4 0.481072361654 13.090644697627 94.712056133094 5 0.596093633134 16.220532668001 76.436569673567 6 0.596093633184 16.220532669368 76.436569667123 7 0.598997248546 16.299544061553 76.066046432826 8 0.602466143598 16.393937496394 75.628071394850 9 0.603175819087 16.413248748548 75.539090061599 10 0.603175819087 16.413248748548 75.539090061599 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.6564 eV 143.23 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.642845 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.642845 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.256701 1 1 1 1 3 1 2 1 -0.256701 ---------------------------------------------- Excited State 2: Singlet-A 8.7079 eV 142.38 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.218970 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.218970 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.935311 ---------------------------------------------- Excited State 3: Singlet-A 12.9837 eV 95.49 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.526304 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.526304 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.435511 1 1 1 1 2 1 5 1 -0.126766 1 1 1 1 3 1 2 1 0.435511 1 1 1 1 5 1 2 1 -0.126766 ---------------------------------------------- Excited State 4: Singlet-A 13.0906 eV 94.71 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.472581 1 1 5 1 0.104079 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.472581 1 1 5 1 0.104079 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.263915 1 1 1 1 2 1 4 1 0.456799 1 1 1 1 4 1 2 1 0.456799 1 1 1 1 4 1 4 1 0.174335 ---------------------------------------------- Excited State 5: Singlet-A 16.2205 eV 76.44 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.485302 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.485302 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.425650 1 1 1 1 2 1 7 1 0.261918 1 1 1 1 6 1 2 1 0.425650 1 1 1 1 7 1 2 1 0.261918 ---------------------------------------------- Excited State 6: Singlet-A 16.2205 eV 76.44 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.366364 1 1 9 1 0.327735 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.366364 1 1 9 1 0.327735 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.217000 1 1 1 1 2 1 7 1 -0.450211 1 1 1 1 6 1 2 1 -0.217000 1 1 1 1 7 1 2 1 -0.450211 ---------------------------------------------- Excited State 7: Singlet-A 16.2995 eV 76.07 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.128338 1 1 10 1 -0.348796 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.128338 1 1 10 1 -0.348796 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.215562 1 1 1 1 2 1 5 1 0.545207 1 1 1 1 3 1 2 1 0.215562 1 1 1 1 5 1 2 1 0.545207 ---------------------------------------------- Excited State 8: Singlet-A 16.3939 eV 75.63 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.186356 1 1 5 1 0.564236 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.186356 1 1 5 1 0.564236 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.209831 1 1 1 1 2 1 4 1 0.132693 1 1 1 1 2 1 10 1 -0.316398 1 1 1 1 4 1 2 1 0.132693 1 1 1 1 10 1 2 1 -0.316398 ---------------------------------------------- Excited State 9: Singlet-A 16.4132 eV 75.54 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.531159 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.531159 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.138827 1 1 1 1 2 1 9 1 0.434148 1 1 1 1 8 1 2 1 0.138827 1 1 1 1 9 1 2 1 0.434148 ---------------------------------------------- Excited State 10: Singlet-A 16.4132 eV 75.54 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.494718 1 1 7 1 -0.198257 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.494718 1 1 7 1 -0.198257 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.326272 1 1 1 1 2 1 9 1 0.318283 1 1 1 1 8 1 2 1 -0.326272 1 1 1 1 9 1 2 1 0.318283 Total Energy, E(EOM-CCSD) = -0.397619904173 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:10:46 2020, MaxMem= 33554432 cpu: 7.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 53 5.952637 Leave Link 108 at Fri Dec 4 13:10:47 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.150000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.150000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 101.0743462 101.0743462 Leave Link 202 at Fri Dec 4 13:10:47 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1679927646 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:10:47 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:10:47 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:10:47 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:10:47 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.946679896882368 Leave Link 401 at Fri Dec 4 13:10:47 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071519. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.824884346700103 DIIS: error= 2.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.824884346700103 IErMin= 1 ErrMin= 2.86D-04 ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-07 BMatP= 8.61D-07 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.234 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=9.66D-04 OVMax= 1.18D-03 Cycle 2 Pass 1 IDiag 1: E=-0.824886649758829 Delta-E= -0.000002303059 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.824886649758829 IErMin= 2 ErrMin= 3.79D-05 ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 8.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D+00 0.118D+01 Coeff: -0.177D+00 0.118D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=2.77D-04 DE=-2.30D-06 OVMax= 3.09D-04 Cycle 3 Pass 1 IDiag 1: E=-0.824886761990979 Delta-E= -0.000000112232 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.824886761990979 IErMin= 3 ErrMin= 4.83D-06 ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-10 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-01-0.222D+00 0.120D+01 Coeff: 0.252D-01-0.222D+00 0.120D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=3.40D-05 DE=-1.12D-07 OVMax= 3.42D-05 Cycle 4 Pass 1 IDiag 1: E=-0.824886763199118 Delta-E= -0.000000001208 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.824886763199118 IErMin= 4 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-13 BMatP= 3.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-02 0.253D-01-0.161D+00 0.114D+01 Coeff: -0.263D-02 0.253D-01-0.161D+00 0.114D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=1.32D-06 DE=-1.21D-09 OVMax= 1.37D-06 Cycle 5 Pass 1 IDiag 1: E=-0.824886763201699 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.824886763201699 IErMin= 5 ErrMin= 2.71D-08 ErrMax= 2.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-15 BMatP= 9.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-03-0.384D-02 0.249D-01-0.217D+00 0.120D+01 Coeff: 0.389D-03-0.384D-02 0.249D-01-0.217D+00 0.120D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=1.01D-07 DE=-2.58D-12 OVMax= 1.47D-07 SCF Done: E(RHF) = -0.824886763202 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.2396 KE= 6.654232173033D-01 PE=-2.000988506275D+00 EE= 3.426857611386D-01 Leave Link 502 at Fri Dec 4 13:10:48 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12390189D+02 Leave Link 801 at Fri Dec 4 13:10:48 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 5.293635361342260 Root 2 : 11.181748157355410 Root 3 : 12.066476346498150 Root 4 : 14.548859531381460 Root 5 : 15.893595605147460 Root 6 : 15.893595605147480 Root 7 : 16.443662093282920 Root 8 : 16.443662093282970 Root 9 : 19.234457814235450 Root 10 : 32.856343454910560 Root 11 : 33.795537226542090 Root 12 : 48.750908646302210 Root 13 : 50.284367081591450 Root 14 : 50.284367081591950 Root 15 : 51.335796906991260 Root 16 : 51.335796906991940 Root 17 : 53.513210517339000 Root 18 : 56.428963547271340 Root 19 : 56.428963547271370 Root 20 : 56.467779946674210 Root 21 : 56.467779946674260 Root 22 : 56.468644821553450 Root 23 : 56.468644821553610 Root 24 : 56.485445178484240 Root 25 : 56.485445178484290 Root 26 : 56.540068425048370 Root 27 : 58.552219306300710 Root 28 : 82.268515464161690 Root 29 : 84.040221174706050 Root 30 : 118.665601412661000 Root 31 : 119.307246253487800 Root 32 : 119.307246253489800 Root 33 : 120.322520482690900 Root 34 : 120.322520482693500 Root 35 : 123.674712767263400 Root 36 : 162.615104830905400 Root 37 : 162.615104830906000 Root 38 : 162.616120791446800 Root 39 : 162.616120791446800 Root 40 : 162.623138286816000 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.096317676323818 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.096317676323818 Root 7 not converged, maximum delta is 0.125003036403586 Root 8 not converged, maximum delta is 0.125003036403586 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.293600067415732 Change is -0.000035293926528 Root 2 : 11.181700626953150 Change is -0.000047530402264 Root 3 : 12.066423860543750 Change is -0.000052485954396 Root 4 : 14.548852030039180 Change is -0.000007501342272 Root 5 : 15.893589257778720 Change is -0.000006347368763 Root 6 : 15.893589257778850 Change is -0.000006347368612 Root 7 : 16.443654141873890 Change is -0.000007951409028 Root 8 : 16.443654141874010 Change is -0.000007951408961 Root 9 : 19.234444354412600 Change is -0.000013459822858 Root 10 : 32.856228725547440 Change is -0.000114729363122 Root 11 : 33.795413577793270 Change is -0.000123648748826 Root 12 : 48.750847971705420 Change is -0.000060674596799 Root 13 : 50.284303670478340 Change is -0.000063411113112 Root 14 : 50.284303670478810 Change is -0.000063411113137 Root 15 : 51.335732798994860 Change is -0.000064107996397 Root 16 : 51.335732798995370 Change is -0.000064107996572 Root 17 : 53.513118598632590 Change is -0.000091918706418 Root 18 : 56.428841086662700 Change is -0.000122460608647 Root 19 : 56.428841086662750 Change is -0.000122460608623 Root 20 : 56.467642819574860 Change is -0.000137127099356 Root 21 : 56.467642819574910 Change is -0.000137127099344 Root 22 : 56.468509402024380 Change is -0.000135419529072 Root 23 : 56.468509402024560 Change is -0.000135419529048 Root 24 : 56.485313547840710 Change is -0.000131630643585 Root 25 : 56.485313547840820 Change is -0.000131630643427 Root 26 : 56.539947030688170 Change is -0.000121394360197 Root 27 : 58.552101525246290 Change is -0.000117781054421 Root 28 : 82.267859586285640 Change is -0.000655877876050 Root 29 : 84.039571122175940 Change is -0.000650052530099 Root 30 : 118.665173665210400 Change is -0.000427747450599 Root 31 : 119.306814409266900 Change is -0.000431844220944 Root 32 : 119.306814409268800 Change is -0.000431844220920 Root 33 : 120.322084228555100 Change is -0.000436254135784 Root 34 : 120.322084228557700 Change is -0.000436254135784 Root 35 : 123.674284047744000 Change is -0.000428719519399 Root 36 : 162.615104023567200 Change is -0.000000807338141 Root 37 : 162.615104023567500 Change is -0.000000807338576 Root 38 : 162.616120262575400 Change is -0.000000528871355 Root 39 : 162.616120262575400 Change is -0.000000528871403 Root 40 : 162.623137603797400 Change is -0.000000683018577 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.1920 17.5725 2.2790 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2058 0.0423 0.0125 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.5073 0.0090 0.0000 2.2719 0.8847 6 -0.0090 1.5073 0.0000 2.2719 0.8847 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.8939 0.7990 0.3765 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1338 0.0179 0.0614 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1764 0.0311 0.0468 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5787 -0.0035 0.0000 0.3349 0.3822 6 0.0035 -0.5787 0.0000 0.3349 0.3822 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4712 0.2221 0.2094 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0103 -1.7223 0.0000 6 1.7223 0.0103 0.0000 7 0.1245 1.5956 0.0000 8 -1.5956 0.1245 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.7965 0.0000 0.0000 0.0000 2 -0.7452 -0.7452 0.1766 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.0499 0.0000 0.0000 0.0000 4 0.2591 0.2591 3.2531 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.7223 -0.0103 6 0.0000 0.0000 0.0000 0.0000 0.0103 -1.7223 7 0.0000 0.0000 0.0000 0.0000 1.7929 -0.1399 8 0.0000 0.0000 0.0000 0.0000 0.1399 1.7929 9 0.0000 0.0000 -2.8050 0.0000 0.0000 0.0000 10 0.0528 0.0528 0.4738 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -10.9788 10.9783 0.0000 -0.0001 6 10.9783 -10.9788 0.0000 -0.0001 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.5609 0.5609 0.3740 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0363 -0.0363 -0.0242 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8722 0.0000 0.0000 0.8723 0.5815 6 0.0000 -0.8722 0.0000 0.8723 0.5815 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4212 0.4212 0.2808 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.2936 eV 234.22 nm f=2.2790 =0.000 1 -> 2 0.69548 1 -> 4 -0.12290 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.1817 eV 110.88 nm f=0.0000 =0.000 1 -> 3 0.70383 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.0664 eV 102.75 nm f=0.0125 =0.000 1 -> 2 0.12187 1 -> 4 0.69580 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.5489 eV 85.22 nm f=0.0000 =0.000 1 -> 5 0.70386 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.8936 eV 78.01 nm f=0.8847 =0.000 1 -> 6 0.43714 1 -> 7 0.55576 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.8936 eV 78.01 nm f=0.8847 =0.000 1 -> 6 0.55576 1 -> 7 -0.43714 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.4437 eV 75.40 nm f=0.0000 =0.000 1 -> 8 0.66060 1 -> 9 -0.25210 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.4437 eV 75.40 nm f=0.0000 =0.000 1 -> 8 0.25210 1 -> 9 0.66060 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 19.2344 eV 64.46 nm f=0.3765 =0.000 1 -> 10 0.70563 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.8562 eV 37.74 nm f=0.0000 =0.000 1 -> 11 0.70697 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.382557477562 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:10:49 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12390189D+02 Leave Link 801 at Fri Dec 4 13:10:49 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276369 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2210650740D+00 E2= -0.1040784392D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1105018133D+01 E2 = -0.1040784392D+00 EUMP2 = -0.92896520236968D+00 Leave Link 804 at Fri Dec 4 13:10:49 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.23008108D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.5130087D-01 conv= 1.00D-06. RLE energy= -0.1532816028 E3= -0.56870256D-01 EUMP3= -0.98583545812D+00 E4(DQ)= -0.29433734D-01 UMP4(DQ)= -0.10152691921D+01 E4(SDQ)= -0.39935086D-01 UMP4(SDQ)= -0.10257705442D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.13749037 E(Corr)= -0.96237712998 NORM(A)= 0.12923051D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0020865D-01 conv= 1.00D-06. RLE energy= -0.1923541486 DE(Corr)= -0.17390932 E(CORR)= -0.99879608370 Delta=-3.64D-02 NORM(A)= 0.14380009D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.2792150D-02 conv= 1.00D-06. RLE energy= -0.1640442158 DE(Corr)= -0.17566980 E(CORR)= -1.0005565669 Delta=-1.76D-03 NORM(A)= 0.13229303D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.4479230D-02 conv= 1.00D-06. RLE energy= -0.1796854153 DE(Corr)= -0.17394176 E(CORR)= -0.99882851898 Delta= 1.73D-03 NORM(A)= 0.13858699D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9692141D-02 conv= 1.00D-06. RLE energy= -0.1755874441 DE(Corr)= -0.17634263 E(CORR)= -1.0012293956 Delta=-2.40D-03 NORM(A)= 0.13684018D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.1045643D-04 conv= 1.00D-06. RLE energy= -0.1757860629 DE(Corr)= -0.17572763 E(CORR)= -1.0006143886 Delta= 6.15D-04 NORM(A)= 0.13692705D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.5530105D-05 conv= 1.00D-06. RLE energy= -0.1757707497 DE(Corr)= -0.17578175 E(CORR)= -1.0006685094 Delta=-5.41D-05 NORM(A)= 0.13692088D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.0498513D-05 conv= 1.00D-06. RLE energy= -0.1757854295 DE(Corr)= -0.17578150 E(CORR)= -1.0006682597 Delta= 2.50D-07 NORM(A)= 0.13692685D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3374391D-05 conv= 1.00D-06. RLE energy= -0.1757822639 DE(Corr)= -0.17578298 E(CORR)= -1.0006697456 Delta=-1.49D-06 NORM(A)= 0.13692558D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5967704D-06 conv= 1.00D-06. RLE energy= -0.1757827905 DE(Corr)= -0.17578273 E(CORR)= -1.0006694934 Delta= 2.52D-07 NORM(A)= 0.13692579D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.1012366D-08 conv= 1.00D-06. RLE energy= -0.1757827946 DE(Corr)= -0.17578278 E(CORR)= -1.0006695440 Delta=-5.06D-08 NORM(A)= 0.13692579D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0002290D-07 conv= 1.00D-06. RLE energy= -0.1757827785 DE(Corr)= -0.17578278 E(CORR)= -1.0006695412 Delta= 2.76D-09 NORM(A)= 0.13692578D+01 CI/CC converged in 12 iterations to DelEn= 2.76D-09 Conv= 1.00D-08 ErrA1= 1.00D-07 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.157230D+00 ABAB 1 1 2 2 -0.879262D+00 ABAB 1 1 2 4 -0.147017D+00 ABAB 1 1 4 2 -0.147017D+00 Largest amplitude= 8.79D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.263076740285 Root 2 = 15.629679053462 Root 3 = 16.997505532185 Root 4 = 19.084290333933 Root 5 = 20.486901908539 Root 6 = 20.486901908539 Root 7 = 21.069212780281 Root 8 = 21.069212780281 Root 9 = 23.918366774311 Root 10 = 37.675930820534 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.20D-01 Max= 7.93D-02 Root I= 2 Norm= 4.70D-01 Max= 1.91D-01 Root I= 3 Norm= 4.82D-01 Max= 1.36D-01 Root I= 4 Norm= 3.29D-01 Max= 1.47D-01 Root I= 5 Norm= 3.57D-01 Max= 1.29D-01 Root I= 6 Norm= 3.57D-01 Max= 1.29D-01 Root I= 7 Norm= 3.71D-01 Max= 1.41D-01 Root I= 8 Norm= 3.71D-01 Max= 1.36D-01 Root I= 9 Norm= 4.04D-01 Max= 1.55D-01 Root I= 10 Norm= 5.68D-01 Max= 2.01D-01 Root I= 11 Norm= 8.33D-01 Max= 7.33D-01 Root I= 12 Norm= 8.33D-01 Max= 7.33D-01 Root I= 13 Norm= 8.59D-01 Max= 7.38D-01 Root I= 14 Norm= 8.59D-01 Max= 7.49D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 8.814873274889 Root 2 = 11.647288981505 Root 3 = 13.269974949870 Root 4 = 13.994871450334 Root 5 = 16.451059647948 Root 6 = 16.451059647948 Root 7 = 16.655170702514 Root 8 = 16.655170702514 Root 9 = 16.755149059316 Root 10 = 17.087041378414 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.56D-01 Max= 4.44D-02 Root I= 2 Norm= 3.47D-01 Max= 1.09D-01 Root I= 3 Norm= 1.82D-01 Max= 6.71D-02 Root I= 4 Norm= 3.19D-01 Max= 1.01D-01 Root I= 5 Norm= 1.09D-01 Max= 4.76D-02 Root I= 6 Norm= 1.09D-01 Max= 4.32D-02 Root I= 7 Norm= 1.10D-01 Max= 4.31D-02 Root I= 8 Norm= 1.10D-01 Max= 5.59D-02 Root I= 9 Norm= 1.92D-01 Max= 4.04D-02 Root I= 10 Norm= 2.35D-01 Max= 6.29D-02 Root I= 11 Norm= 6.97D-01 Max= 3.68D-01 Root I= 12 Norm= 6.97D-01 Max= 4.03D-01 Root I= 13 Norm= 7.12D-01 Max= 4.38D-01 Root I= 14 Norm= 7.12D-01 Max= 4.27D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 8.714757279324 Root 2 = 9.164584870967 Root 3 = 12.997512764238 Root 4 = 13.197156244300 Root 5 = 16.244689314269 Root 6 = 16.244689314269 Root 7 = 16.275788164844 Root 8 = 16.434948199639 Root 9 = 16.434948199639 Root 10 = 16.448963853691 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.79D-02 Max= 6.44D-03 Root I= 2 Norm= 1.87D-01 Max= 3.39D-02 Root I= 3 Norm= 3.82D-02 Max= 8.31D-03 Root I= 4 Norm= 7.89D-02 Max= 1.60D-02 Root I= 5 Norm= 2.35D-02 Max= 5.67D-03 Root I= 6 Norm= 2.35D-02 Max= 5.68D-03 Root I= 7 Norm= 4.20D-02 Max= 7.15D-03 Root I= 8 Norm= 2.51D-02 Max= 8.35D-03 Root I= 9 Norm= 2.51D-02 Max= 8.06D-03 Root I= 10 Norm= 9.08D-02 Max= 1.27D-02 Root I= 11 Norm= 6.18D-01 Max= 3.54D-01 Root I= 12 Norm= 6.18D-01 Max= 3.55D-01 Root I= 13 Norm= 6.37D-01 Max= 3.36D-01 Root I= 14 Norm= 6.37D-01 Max= 3.44D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 8.714371104762 Root 2 = 8.771451247920 Root 3 = 12.988948259263 Root 4 = 13.103807117705 Root 5 = 16.223666613498 Root 6 = 16.223666613498 Root 7 = 16.252684135404 Root 8 = 16.385785004673 Root 9 = 16.414134733492 Root 10 = 16.414134733492 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.74D-03 Max= 9.44D-04 Root I= 2 Norm= 2.75D-02 Max= 5.99D-03 Root I= 3 Norm= 5.11D-03 Max= 1.30D-03 Root I= 4 Norm= 2.07D-02 Max= 5.13D-03 Root I= 5 Norm= 5.32D-03 Max= 1.04D-03 Root I= 6 Norm= 5.32D-03 Max= 1.01D-03 Root I= 7 Norm= 8.08D-03 Max= 1.76D-03 Root I= 8 Norm= 1.80D-02 Max= 3.39D-03 Root I= 9 Norm= 5.76D-03 Max= 1.15D-03 Root I= 10 Norm= 5.76D-03 Max= 1.22D-03 Root I= 11 Norm= 6.22D-01 Max= 3.20D-01 Root I= 12 Norm= 6.22D-01 Max= 3.36D-01 Root I= 13 Norm= 6.35D-01 Max= 3.93D-01 Root I= 14 Norm= 6.35D-01 Max= 3.64D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 8.714491709424 Root 2 = 8.760335562021 Root 3 = 12.986767946197 Root 4 = 13.082974142201 Root 5 = 16.221546896141 Root 6 = 16.221546896141 Root 7 = 16.246775017176 Root 8 = 16.370801352114 Root 9 = 16.411519881054 Root 10 = 16.411519881054 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.48D-04 Max= 7.30D-05 Root I= 2 Norm= 3.17D-03 Max= 7.41D-04 Root I= 3 Norm= 8.10D-04 Max= 1.36D-04 Root I= 4 Norm= 4.79D-03 Max= 1.23D-03 Root I= 5 Norm= 8.81D-04 Max= 1.50D-04 Root I= 6 Norm= 8.81D-04 Max= 1.49D-04 Root I= 7 Norm= 1.94D-03 Max= 2.72D-04 Root I= 8 Norm= 5.20D-03 Max= 7.92D-04 Root I= 9 Norm= 9.53D-04 Max= 2.14D-04 Root I= 10 Norm= 9.53D-04 Max= 2.15D-04 Root I= 11 Norm= 6.25D-01 Max= 3.52D-01 Root I= 12 Norm= 6.25D-01 Max= 3.50D-01 Root I= 13 Norm= 6.24D-01 Max= 3.34D-01 Root I= 14 Norm= 6.24D-01 Max= 3.31D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 8.714490055669 Root 2 = 8.759124369107 Root 3 = 12.986408359363 Root 4 = 13.080631681191 Root 5 = 16.221473529804 Root 6 = 16.221473529804 Root 7 = 16.246228843171 Root 8 = 16.367108035870 Root 9 = 16.411439810581 Root 10 = 16.411439810581 Norms of the Right Residuals Root I= 1 Norm= 5.76D-05 Max= 9.44D-06 Root I= 2 Norm= 4.48D-04 Max= 1.32D-04 Root I= 3 Norm= 1.24D-04 Max= 1.91D-05 Root I= 4 Norm= 7.98D-04 Max= 1.61D-04 Root I= 5 Norm= 9.75D-05 Max= 1.83D-05 Root I= 6 Norm= 9.75D-05 Max= 1.80D-05 Root I= 7 Norm= 3.06D-04 Max= 5.07D-05 Root I= 8 Norm= 1.11D-03 Max= 2.70D-04 Root I= 9 Norm= 1.08D-04 Max= 1.93D-05 Root I= 10 Norm= 1.08D-04 Max= 2.15D-05 New vectors created: 10 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 90, NOld= 80, NNew= 10 Right eigenvalues (eV) at iteration 7 Root 1 = 8.714489757625 Root 2 = 8.759118574595 Root 3 = 12.986377749364 Root 4 = 13.080595854291 Root 5 = 16.221508763584 Root 6 = 16.221508763584 Root 7 = 16.246206726309 Root 8 = 16.366964488907 Root 9 = 16.411483092891 Root 10 = 16.411483092891 Norms of the Right Residuals Root I= 1 Norm= 5.88D-06 Max= 1.09D-06 Root I= 2 Norm= 4.12D-05 Max= 1.43D-05 Root I= 3 Norm= 1.26D-05 Max= 2.48D-06 Root I= 4 Norm= 9.25D-05 Max= 2.13D-05 Root I= 5 Norm= 2.35D-05 Max= 3.49D-06 Root I= 6 Norm= 2.35D-05 Max= 3.65D-06 Root I= 7 Norm= 3.49D-05 Max= 5.55D-06 Root I= 8 Norm= 9.97D-05 Max= 3.33D-05 Root I= 9 Norm= 2.47D-05 Max= 4.85D-06 Root I= 10 Norm= 2.47D-05 Max= 3.98D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 99, NOld= 90, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 8.714489717161 Root 2 = 8.759121630245 Root 3 = 12.986377852878 Root 4 = 13.080596238723 Root 5 = 16.221511515686 Root 6 = 16.221511515686 Root 7 = 16.246200624254 Root 8 = 16.366972994732 Root 9 = 16.411483828968 Root 10 = 16.411483828968 Norms of the Right Residuals Root I= 1 Norm= 3.33D-06 Max= 6.78D-07 Root I= 2 Norm= 5.30D-06 Max= 1.19D-06 Root I= 3 Norm= 1.50D-06 Max= 3.40D-07 Root I= 4 Norm= 1.24D-05 Max= 2.02D-06 Root I= 5 Norm= 3.59D-06 Max= 8.23D-07 Root I= 6 Norm= 3.39D-06 Max= 7.76D-07 Root I= 7 Norm= 4.44D-06 Max= 9.42D-07 Root I= 8 Norm= 1.57D-05 Max= 3.50D-06 Root I= 9 Norm= 3.32D-06 Max= 5.08D-07 Root I= 10 Norm= 3.34D-06 Max= 5.26D-07 New vectors created: 8 Right Eigenvector. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 107, NOld= 99, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 8.714489721335 Root 2 = 8.759121711484 Root 3 = 12.986377860977 Root 4 = 13.080595231581 Root 5 = 16.221511172406 Root 6 = 16.221511172593 Root 7 = 16.246200394932 Root 8 = 16.366973199004 Root 9 = 16.411483777072 Root 10 = 16.411483777204 Norms of the Right Residuals Root I= 1 Norm= 3.33D-06 Max= 7.05D-07 Root I= 2 Norm= 6.22D-07 Max= 1.41D-07 Root I= 3 Norm= 1.50D-06 Max= 3.34D-07 Root I= 4 Norm= 1.74D-06 Max= 3.27D-07 Root I= 5 Norm= 4.42D-07 Max= 7.42D-08 Root I= 6 Norm= 4.49D-07 Max= 7.52D-08 Root I= 7 Norm= 4.26D-07 Max= 8.36D-08 Root I= 8 Norm= 1.62D-06 Max= 2.75D-07 Root I= 9 Norm= 4.88D-07 Max= 1.03D-07 Root I= 10 Norm= 4.82D-07 Max= 1.07D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 107, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 8.714489721335 Root 2 = 8.759121711484 Root 3 = 12.986377860977 Root 4 = 13.080595231581 Root 5 = 16.221511182397 Root 6 = 16.221511182397 Root 7 = 16.246200394933 Root 8 = 16.366973199004 Root 9 = 16.411483742421 Root 10 = 16.411483742825 Norms of the Right Residuals Root I= 1 Norm= 3.33D-06 Max= 7.05D-07 Root I= 2 Norm= 6.22D-07 Max= 1.41D-07 Root I= 3 Norm= 1.50D-06 Max= 3.34D-07 Root I= 4 Norm= 1.74D-06 Max= 3.27D-07 Root I= 5 Norm= 1.85D-07 Max= 3.25D-08 Root I= 6 Norm= 1.91D-07 Max= 3.09D-08 Root I= 7 Norm= 4.26D-07 Max= 8.36D-08 Root I= 8 Norm= 1.62D-06 Max= 2.75D-07 Root I= 9 Norm= 2.75D-07 Max= 3.93D-08 Root I= 10 Norm= 2.81D-07 Max= 3.98D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.714489721335 Root 2 = 8.759121711484 Root 3 = 12.986377860977 Root 4 = 13.080595231581 Root 5 = 16.221511169602 Root 6 = 16.221511178015 Root 7 = 16.246200394933 Root 8 = 16.366973199004 Root 9 = 16.411483734625 Root 10 = 16.411483740862 Norms of the Right Residuals Root I= 1 Norm= 3.33D-06 Max= 7.05D-07 Root I= 2 Norm= 6.22D-07 Max= 1.41D-07 Root I= 3 Norm= 1.50D-06 Max= 3.34D-07 Root I= 4 Norm= 1.74D-06 Max= 3.27D-07 Root I= 5 Norm= 1.11D-07 Max= 1.31D-08 Root I= 6 Norm= 1.43D-07 Max= 2.23D-08 Root I= 7 Norm= 4.26D-07 Max= 8.36D-08 Root I= 8 Norm= 1.62D-06 Max= 2.75D-07 Root I= 9 Norm= 9.53D-08 Max= 1.23D-08 Root I= 10 Norm= 1.32D-07 Max= 2.17D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 115, NNew= 2 Right eigenvalues (eV) at iteration 12 Root 1 = 8.714489721335 Root 2 = 8.759121711484 Root 3 = 12.986377860977 Root 4 = 13.080595231581 Root 5 = 16.221511170171 Root 6 = 16.221511171782 Root 7 = 16.246200394932 Root 8 = 16.366973199004 Root 9 = 16.411483734935 Root 10 = 16.411483734935 Norms of the Right Residuals Root I= 1 Norm= 3.33D-06 Max= 7.05D-07 Root I= 2 Norm= 6.22D-07 Max= 1.41D-07 Root I= 3 Norm= 1.50D-06 Max= 3.34D-07 Root I= 4 Norm= 1.74D-06 Max= 3.27D-07 Root I= 5 Norm= 1.45D-07 Max= 2.43D-08 Root I= 6 Norm= 1.62D-07 Max= 3.22D-08 Root I= 7 Norm= 4.26D-07 Max= 8.36D-08 Root I= 8 Norm= 1.62D-06 Max= 2.75D-07 Root I= 9 Norm= 2.14D-07 Max= 3.72D-08 Root I= 10 Norm= 3.83D-07 Max= 7.19D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 117, NNew= 4 Right eigenvalues (eV) at iteration 13 Root 1 = 8.714489721335 Root 2 = 8.759121711484 Root 3 = 12.986377860977 Root 4 = 13.080595231581 Root 5 = 16.221511169903 Root 6 = 16.221511170949 Root 7 = 16.246200394932 Root 8 = 16.366973199004 Root 9 = 16.411483734504 Root 10 = 16.411483734504 Norms of the Right Residuals Root I= 1 Norm= 3.33D-06 Max= 7.05D-07 Root I= 2 Norm= 6.22D-07 Max= 1.41D-07 Root I= 3 Norm= 1.50D-06 Max= 3.34D-07 Root I= 4 Norm= 1.74D-06 Max= 3.27D-07 Root I= 5 Norm= 1.37D-07 Max= 1.84D-08 Root I= 6 Norm= 1.52D-07 Max= 1.93D-08 Root I= 7 Norm= 4.26D-07 Max= 8.36D-08 Root I= 8 Norm= 1.62D-06 Max= 2.75D-07 Root I= 9 Norm= 9.79D-08 Max= 1.56D-08 Root I= 10 Norm= 7.96D-08 Max= 1.23D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 8.714489721335 Root 2 = 8.759121711484 Root 3 = 12.986377860977 Root 4 = 13.080595231581 Root 5 = 16.221511169419 Root 6 = 16.221511170789 Root 7 = 16.246200394932 Root 8 = 16.366973199004 Root 9 = 16.411483734504 Root 10 = 16.411483734504 Norms of the Right Residuals Root I= 1 Norm= 3.33D-06 Max= 7.05D-07 Root I= 2 Norm= 6.22D-07 Max= 1.41D-07 Root I= 3 Norm= 1.50D-06 Max= 3.34D-07 Root I= 4 Norm= 1.74D-06 Max= 3.27D-07 Root I= 5 Norm= 1.07D-07 Max= 1.58D-08 Root I= 6 Norm= 1.28D-07 Max= 1.55D-08 Root I= 7 Norm= 4.26D-07 Max= 8.36D-08 Root I= 8 Norm= 1.62D-06 Max= 2.75D-07 Root I= 9 Norm= 9.96D-08 Max= 1.57D-08 Root I= 10 Norm= 7.23D-08 Max= 1.16D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.320251618441 8.714489721335 142.273605806729 2 0.321891813970 8.759121711484 141.548652508675 3 0.477240625745 12.986377860977 95.472493461449 4 0.480703050556 13.080595231581 94.784820833426 5 0.596129592401 16.221511169419 76.431958926082 6 0.596129592451 16.221511170789 76.431958919628 7 0.597036904783 16.246200394932 76.315805867245 8 0.601475223859 16.366973199004 75.752667298035 9 0.603110956012 16.411483734504 75.547214101876 10 0.603110956012 16.411483734504 75.547214101876 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.7145 eV 142.27 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.641771 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.641771 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.262366 1 1 1 1 3 1 2 1 0.262366 ---------------------------------------------- Excited State 2: Singlet-A 8.7591 eV 141.55 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.220761 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.220761 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.935503 ---------------------------------------------- Excited State 3: Singlet-A 12.9864 eV 95.47 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.524894 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.524894 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.436512 1 1 1 1 2 1 5 1 0.126661 1 1 1 1 3 1 2 1 -0.436512 1 1 1 1 5 1 2 1 0.126661 ---------------------------------------------- Excited State 4: Singlet-A 13.0806 eV 94.78 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.470702 1 1 5 1 0.104406 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.470702 1 1 5 1 0.104406 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.266226 1 1 1 1 2 1 4 1 0.458146 1 1 1 1 4 1 2 1 0.458146 1 1 1 1 4 1 4 1 0.173004 ---------------------------------------------- Excited State 5: Singlet-A 16.2215 eV 76.43 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.478870 1 1 9 1 0.115888 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.478870 1 1 9 1 0.115888 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.462075 1 1 1 1 2 1 7 1 -0.187857 1 1 1 1 6 1 2 1 -0.462075 1 1 1 1 7 1 2 1 -0.187857 ---------------------------------------------- Excited State 6: Singlet-A 16.2215 eV 76.43 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.285139 1 1 9 1 -0.401798 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.285139 1 1 9 1 -0.401798 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.471882 1 1 1 1 2 1 7 1 -0.161652 1 1 1 1 6 1 2 1 0.471882 1 1 1 1 7 1 2 1 -0.161652 ---------------------------------------------- Excited State 7: Singlet-A 16.2462 eV 76.32 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.126717 1 1 10 1 -0.354825 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.126717 1 1 10 1 -0.354825 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.223708 1 1 1 1 2 1 5 1 0.536418 1 1 1 1 3 1 2 1 0.223708 1 1 1 1 5 1 2 1 0.536418 ---------------------------------------------- Excited State 8: Singlet-A 16.3670 eV 75.75 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.195152 1 1 5 1 0.554320 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.195152 1 1 5 1 0.554320 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.206686 1 1 1 1 2 1 4 1 0.144952 1 1 1 1 2 1 10 1 -0.324034 1 1 1 1 4 1 2 1 0.144952 1 1 1 1 10 1 2 1 -0.324034 ---------------------------------------------- Excited State 9: Singlet-A 16.4115 eV 75.55 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.279886 1 1 7 1 0.449434 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.279886 1 1 7 1 0.449434 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 0.458877 1 1 1 1 9 1 2 1 0.458877 ---------------------------------------------- Excited State 10: Singlet-A 16.4115 eV 75.55 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.376251 1 1 7 1 0.372509 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.376251 1 1 7 1 0.372509 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.454253 1 1 1 1 8 1 2 1 -0.454253 Total Energy, E(EOM-CCSD) = -0.397558585192 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:11:58 2020, MaxMem= 33554432 cpu: 8.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 54 6.047124 Leave Link 108 at Fri Dec 4 13:11:58 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.200000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.200000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 97.9404493 97.9404493 Leave Link 202 at Fri Dec 4 13:11:58 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1653678777 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:11:58 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:11:59 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:11:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:11:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.945329681038533 Leave Link 401 at Fri Dec 4 13:11:59 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071465. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.822209812881373 DIIS: error= 2.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.822209812881373 IErMin= 1 ErrMin= 2.65D-04 ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-07 BMatP= 7.57D-07 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.226 Goal= None Shift= 0.000 RMSDP=4.14D-05 MaxDP=9.33D-04 OVMax= 1.12D-03 Cycle 2 Pass 1 IDiag 1: E=-0.822211883350896 Delta-E= -0.000002070470 Rises=F Damp=F DIIS: error= 3.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.822211883350896 IErMin= 2 ErrMin= 3.59D-05 ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 7.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D+00 0.118D+01 Coeff: -0.179D+00 0.118D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=2.65D-04 DE=-2.07D-06 OVMax= 2.93D-04 Cycle 3 Pass 1 IDiag 1: E=-0.822211983845946 Delta-E= -0.000000100495 Rises=F Damp=F DIIS: error= 4.46D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.822211983845946 IErMin= 3 ErrMin= 4.46D-06 ErrMax= 4.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-01-0.220D+00 0.119D+01 Coeff: 0.253D-01-0.220D+00 0.119D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=3.15D-05 DE=-1.00D-07 OVMax= 3.13D-05 Cycle 4 Pass 1 IDiag 1: E=-0.822211984866439 Delta-E= -0.000000001020 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.822211984866439 IErMin= 4 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-13 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.259D-01-0.164D+00 0.114D+01 Coeff: -0.274D-02 0.259D-01-0.164D+00 0.114D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.80D-08 MaxDP=1.17D-06 DE=-1.02D-09 OVMax= 1.28D-06 Cycle 5 Pass 1 IDiag 1: E=-0.822211984868681 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.59D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.822211984868681 IErMin= 5 ErrMin= 2.59D-08 ErrMax= 2.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-15 BMatP= 7.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-03-0.391D-02 0.252D-01-0.221D+00 0.120D+01 Coeff: 0.406D-03-0.391D-02 0.252D-01-0.221D+00 0.120D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.83D-09 MaxDP=9.97D-08 DE=-2.24D-12 OVMax= 1.43D-07 SCF Done: E(RHF) = -0.822211984869 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.2328 KE= 6.669545045466D-01 PE=-1.995524603104D+00 EE= 3.409902360042D-01 Leave Link 502 at Fri Dec 4 13:12:00 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12390826D+02 Leave Link 801 at Fri Dec 4 13:12:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 5.276488814954964 Root 2 : 11.112985082315970 Root 3 : 12.044214833159920 Root 4 : 14.641599491760510 Root 5 : 15.905866054775460 Root 6 : 15.905866054775460 Root 7 : 16.386083423405410 Root 8 : 16.386083423405430 Root 9 : 19.007081115384520 Root 10 : 32.941334211309350 Root 11 : 33.701351059415660 Root 12 : 48.690711828677760 Root 13 : 50.312669703190830 Root 14 : 50.312669703192060 Root 15 : 51.269680166697260 Root 16 : 51.269680166698100 Root 17 : 53.601939230133830 Root 18 : 56.414867780160900 Root 19 : 56.414867780161070 Root 20 : 56.447647279551190 Root 21 : 56.447647279551190 Root 22 : 56.449235211551190 Root 23 : 56.449235211551450 Root 24 : 56.452003183940410 Root 25 : 56.452003183940470 Root 26 : 56.511929356627570 Root 27 : 58.143719926861920 Root 28 : 82.304992624754220 Root 29 : 83.946345427811150 Root 30 : 118.429403789393800 Root 31 : 119.322248073486200 Root 32 : 119.322248073487700 Root 33 : 120.261157110470300 Root 34 : 120.261157110472100 Root 35 : 123.613075149389900 Root 36 : 162.597302526314100 Root 37 : 162.597302526315300 Root 38 : 162.598231226883900 Root 39 : 162.598231226884100 Root 40 : 162.602444123557400 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.248510185862364 Root 6 not converged, maximum delta is 0.248510185862364 New state 7 was old state 8 Root 7 not converged, maximum delta is 0.154094811465476 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.154094811465476 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.276453740457434 Change is -0.000035074497531 Root 2 : 11.112937620337530 Change is -0.000047461978435 Root 3 : 12.044162326978870 Change is -0.000052506181052 Root 4 : 14.641592213495630 Change is -0.000007278264884 Root 5 : 15.905859797853630 Change is -0.000006256921831 Root 6 : 15.905859797853670 Change is -0.000006256921798 Root 7 : 16.386075543326540 Change is -0.000007880078892 Root 8 : 16.386075543326570 Change is -0.000007880078841 Root 9 : 19.007067509846530 Change is -0.000013605537997 Root 10 : 32.941218945992250 Change is -0.000115265317105 Root 11 : 33.701227423273860 Change is -0.000123636141790 Root 12 : 48.690650780988230 Change is -0.000061047689531 Root 13 : 50.312606142773310 Change is -0.000063560417516 Root 14 : 50.312606142774600 Change is -0.000063560417467 Root 15 : 51.269616162899000 Change is -0.000064003798268 Root 16 : 51.269616162899690 Change is -0.000064003798419 Root 17 : 53.601849507570150 Change is -0.000089722563678 Root 18 : 56.414744245235060 Change is -0.000123534925832 Root 19 : 56.414744245235170 Change is -0.000123534925905 Root 20 : 56.447510121711060 Change is -0.000137157840126 Root 21 : 56.447510121711180 Change is -0.000137157840005 Root 22 : 56.449099646935660 Change is -0.000135564615535 Root 23 : 56.449099646935740 Change is -0.000135564615704 Root 24 : 56.451871028614590 Change is -0.000132155325815 Root 25 : 56.451871028614590 Change is -0.000132155325875 Root 26 : 56.511807556029190 Change is -0.000121800598374 Root 27 : 58.143601015591160 Change is -0.000118911270763 Root 28 : 82.304335037288350 Change is -0.000657587465859 Root 29 : 83.945692707939860 Change is -0.000652719871299 Root 30 : 118.428974904274600 Change is -0.000428885119233 Root 31 : 119.321815178380000 Change is -0.000432895106211 Root 32 : 119.321815178381500 Change is -0.000432895106260 Root 33 : 120.260719941420700 Change is -0.000437169049580 Root 34 : 120.260719941422600 Change is -0.000437169049484 Root 35 : 123.612645100866900 Change is -0.000430048523062 Root 36 : 162.597301799509800 Change is -0.000000726804305 Root 37 : 162.597301799510700 Change is -0.000000726804619 Root 38 : 162.598230737431200 Change is -0.000000489452693 Root 39 : 162.598230737431300 Change is -0.000000489452814 Root 40 : 162.602443522286500 Change is -0.000000601270899 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.2549 18.1046 2.3404 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2164 0.0468 0.0138 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.0398 1.0900 0.0000 2.2693 0.8843 6 1.0900 -1.0398 0.0000 2.2693 0.8843 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.9219 0.8500 0.3958 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1283 0.0165 0.0566 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1777 0.0316 0.0476 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.3993 -0.4186 0.0000 0.3346 0.3816 6 -0.4186 0.3993 0.0000 0.3346 0.3816 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4746 0.2253 0.2150 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.2656 -1.2072 0.0000 6 -1.2072 -1.2656 0.0000 7 -0.6492 -1.4972 0.0000 8 -1.4972 0.6492 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.7756 0.0000 0.0000 0.0000 2 -0.7375 -0.7375 0.2077 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.0747 0.0000 0.0000 0.0000 4 0.2615 0.2615 3.3158 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.2072 -1.2656 6 0.0000 0.0000 0.0000 0.0000 -1.2656 1.2072 7 0.0000 0.0000 0.0000 0.0000 -1.6690 0.7237 8 0.0000 0.0000 0.0000 0.0000 0.7237 1.6690 9 0.0000 0.0000 -2.8701 0.0000 0.0000 0.0000 10 0.0595 0.0595 0.4279 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -930.5663 930.5657 0.0000 -0.0002 6 930.5657 -930.5663 0.0000 -0.0002 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.5458 0.5458 0.3638 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0385 -0.0385 -0.0256 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.4152 -0.4563 0.0000 0.8714 0.5809 6 -0.4563 -0.4152 0.0000 0.8714 0.5809 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4376 0.4376 0.2917 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.2765 eV 234.98 nm f=2.3404 =0.000 1 -> 2 0.69517 1 -> 4 -0.12434 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.1129 eV 111.57 nm f=0.0000 =0.000 1 -> 3 0.70419 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.0442 eV 102.94 nm f=0.0138 =0.000 1 -> 2 0.12323 1 -> 4 0.69553 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.6416 eV 84.68 nm f=0.0000 =0.000 1 -> 5 0.70422 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9059 eV 77.95 nm f=0.8843 =0.000 1 -> 6 0.57403 1 -> 7 0.41286 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9059 eV 77.95 nm f=0.8843 =0.000 1 -> 6 0.41286 1 -> 7 -0.57403 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.3861 eV 75.66 nm f=0.0000 =0.000 1 -> 8 -0.39217 1 -> 9 0.58834 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.3861 eV 75.66 nm f=0.0000 =0.000 1 -> 8 0.58834 1 -> 9 0.39217 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 19.0071 eV 65.23 nm f=0.3958 =0.000 1 -> 10 0.70559 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.9412 eV 37.64 nm f=0.0000 =0.000 1 -> 11 0.70699 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.388355589162 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:12:02 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12390826D+02 Leave Link 801 at Fri Dec 4 13:12:02 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276523 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2327259941D+00 E2= -0.1069501526D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1110281944D+01 E2 = -0.1069501526D+00 EUMP2 = -0.92916213749618D+00 Leave Link 804 at Fri Dec 4 13:12:02 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.24890081D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.5488877D-01 conv= 1.00D-06. RLE energy= -0.1564100711 E3= -0.59189074D-01 EUMP3= -0.98835121175D+00 E4(DQ)= -0.30100285D-01 UMP4(DQ)= -0.10184514971D+01 E4(SDQ)= -0.41145623D-01 UMP4(SDQ)= -0.10294968349D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.14077302 E(Corr)= -0.96298500492 NORM(A)= 0.13016166D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0003773D-01 conv= 1.00D-06. RLE energy= -0.1950999438 DE(Corr)= -0.17728711 E(CORR)= -0.99949909367 Delta=-3.65D-02 NORM(A)= 0.14450386D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.5870313D-02 conv= 1.00D-06. RLE energy= -0.1660589227 DE(Corr)= -0.17780008 E(CORR)= -1.0000120672 Delta=-5.13D-04 NORM(A)= 0.13270902D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.8181277D-02 conv= 1.00D-06. RLE energy= -0.1824185172 DE(Corr)= -0.17669076 E(CORR)= -0.99890274809 Delta= 1.11D-03 NORM(A)= 0.13928036D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.0947735D-02 conv= 1.00D-06. RLE energy= -0.1781067769 DE(Corr)= -0.17883390 E(CORR)= -1.0010458867 Delta=-2.14D-03 NORM(A)= 0.13744610D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1639126D-03 conv= 1.00D-06. RLE energy= -0.1783517065 DE(Corr)= -0.17829196 E(CORR)= -1.0005039425 Delta= 5.42D-04 NORM(A)= 0.13755228D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.3999436D-05 conv= 1.00D-06. RLE energy= -0.1783364867 DE(Corr)= -0.17834777 E(CORR)= -1.0005597542 Delta=-5.58D-05 NORM(A)= 0.13754621D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.4795752D-05 conv= 1.00D-06. RLE energy= -0.1783518238 DE(Corr)= -0.17834807 E(CORR)= -1.0005600548 Delta=-3.01D-07 NORM(A)= 0.13755244D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3947733D-05 conv= 1.00D-06. RLE energy= -0.1783485979 DE(Corr)= -0.17834925 E(CORR)= -1.0005612331 Delta=-1.18D-06 NORM(A)= 0.13755115D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.6404645D-06 conv= 1.00D-06. RLE energy= -0.1783491158 DE(Corr)= -0.17834907 E(CORR)= -1.0005610574 Delta= 1.76D-07 NORM(A)= 0.13755136D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.4127108D-08 conv= 1.00D-06. RLE energy= -0.1783491270 DE(Corr)= -0.17834911 E(CORR)= -1.0005610966 Delta=-3.92D-08 NORM(A)= 0.13755136D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0621557D-07 conv= 1.00D-06. RLE energy= -0.1783491091 DE(Corr)= -0.17834911 E(CORR)= -1.0005610940 Delta= 2.55D-09 NORM(A)= 0.13755135D+01 CI/CC converged in 12 iterations to DelEn= 2.55D-09 Conv= 1.00D-08 ErrA1= 1.06D-07 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.159441D+00 ABAB 1 1 2 2 -0.888398D+00 ABAB 1 1 2 4 -0.146961D+00 ABAB 1 1 4 2 -0.146961D+00 Largest amplitude= 8.88D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.310819500657 Root 2 = 15.622910141789 Root 3 = 17.046693222422 Root 4 = 19.248472495426 Root 5 = 20.568470358985 Root 6 = 20.568470358985 Root 7 = 21.078528306690 Root 8 = 21.078528306690 Root 9 = 23.758542789048 Root 10 = 37.830834253135 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.17D-01 Max= 7.92D-02 Root I= 2 Norm= 4.71D-01 Max= 1.92D-01 Root I= 3 Norm= 4.83D-01 Max= 1.35D-01 Root I= 4 Norm= 3.32D-01 Max= 1.48D-01 Root I= 5 Norm= 3.59D-01 Max= 1.45D-01 Root I= 6 Norm= 3.59D-01 Max= 1.48D-01 Root I= 7 Norm= 3.82D-01 Max= 1.82D-01 Root I= 8 Norm= 3.82D-01 Max= 1.71D-01 Root I= 9 Norm= 4.05D-01 Max= 1.55D-01 Root I= 10 Norm= 5.70D-01 Max= 2.03D-01 Root I= 11 Norm= 8.37D-01 Max= 6.20D-01 Root I= 12 Norm= 8.37D-01 Max= 6.01D-01 Root I= 13 Norm= 8.84D-01 Max= 7.34D-01 Root I= 14 Norm= 8.84D-01 Max= 5.90D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 8.872699975885 Root 2 = 11.808436365209 Root 3 = 13.257067936149 Root 4 = 13.882250728835 Root 5 = 16.449650122287 Root 6 = 16.449650122287 Root 7 = 16.651459472769 Root 8 = 16.651459472769 Root 9 = 16.737656417030 Root 10 = 17.128986702390 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.55D-01 Max= 4.45D-02 Root I= 2 Norm= 3.57D-01 Max= 1.13D-01 Root I= 3 Norm= 1.76D-01 Max= 6.71D-02 Root I= 4 Norm= 3.06D-01 Max= 9.90D-02 Root I= 5 Norm= 1.02D-01 Max= 4.72D-02 Root I= 6 Norm= 1.02D-01 Max= 4.74D-02 Root I= 7 Norm= 9.98D-02 Max= 4.02D-02 Root I= 8 Norm= 9.98D-02 Max= 4.67D-02 Root I= 9 Norm= 2.00D-01 Max= 4.36D-02 Root I= 10 Norm= 2.38D-01 Max= 6.73D-02 Root I= 11 Norm= 6.55D-01 Max= 3.77D-01 Root I= 12 Norm= 6.55D-01 Max= 3.68D-01 Root I= 13 Norm= 6.49D-01 Max= 3.45D-01 Root I= 14 Norm= 6.49D-01 Max= 3.88D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 8.772740805608 Root 2 = 9.319829709686 Root 3 = 12.997401624840 Root 4 = 13.170500022516 Root 5 = 16.231745782939 Root 6 = 16.246040477987 Root 7 = 16.246040477987 Root 8 = 16.432716624835 Root 9 = 16.432716624835 Root 10 = 16.433381133075 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.75D-02 Max= 6.34D-03 Root I= 2 Norm= 2.06D-01 Max= 3.82D-02 Root I= 3 Norm= 3.70D-02 Max= 8.01D-03 Root I= 4 Norm= 7.06D-02 Max= 1.41D-02 Root I= 5 Norm= 4.29D-02 Max= 7.34D-03 Root I= 6 Norm= 2.33D-02 Max= 6.12D-03 Root I= 7 Norm= 2.33D-02 Max= 6.04D-03 Root I= 8 Norm= 2.47D-02 Max= 7.68D-03 Root I= 9 Norm= 2.47D-02 Max= 8.05D-03 Root I= 10 Norm= 9.06D-02 Max= 1.26D-02 Root I= 11 Norm= 6.20D-01 Max= 3.52D-01 Root I= 12 Norm= 6.20D-01 Max= 3.47D-01 Root I= 13 Norm= 6.35D-01 Max= 3.84D-01 Root I= 14 Norm= 6.35D-01 Max= 3.92D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 8.772455766728 Root 2 = 8.823856781627 Root 3 = 12.988991544600 Root 4 = 13.088795328193 Root 5 = 16.208031607154 Root 6 = 16.224923058164 Root 7 = 16.224923058164 Root 8 = 16.365191245690 Root 9 = 16.411880055473 Root 10 = 16.411880055473 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.73D-03 Max= 9.49D-04 Root I= 2 Norm= 3.04D-02 Max= 6.64D-03 Root I= 3 Norm= 4.97D-03 Max= 1.29D-03 Root I= 4 Norm= 1.84D-02 Max= 4.51D-03 Root I= 5 Norm= 8.12D-03 Max= 1.75D-03 Root I= 6 Norm= 5.78D-03 Max= 1.15D-03 Root I= 7 Norm= 5.78D-03 Max= 1.31D-03 Root I= 8 Norm= 1.87D-02 Max= 3.68D-03 Root I= 9 Norm= 5.64D-03 Max= 1.16D-03 Root I= 10 Norm= 5.64D-03 Max= 1.11D-03 Root I= 11 Norm= 6.85D-01 Max= 3.69D-01 Root I= 12 Norm= 6.85D-01 Max= 3.91D-01 Root I= 13 Norm= 6.32D-01 Max= 3.88D-01 Root I= 14 Norm= 6.32D-01 Max= 3.89D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 8.772585597490 Root 2 = 8.812332349874 Root 3 = 12.987041745459 Root 4 = 13.070954219257 Root 5 = 16.202014529683 Root 6 = 16.222850189389 Root 7 = 16.222850189389 Root 8 = 16.349082223477 Root 9 = 16.409389288206 Root 10 = 16.409389288206 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.48D-04 Max= 7.50D-05 Root I= 2 Norm= 3.17D-03 Max= 7.62D-04 Root I= 3 Norm= 7.58D-04 Max= 1.26D-04 Root I= 4 Norm= 4.18D-03 Max= 1.04D-03 Root I= 5 Norm= 1.98D-03 Max= 2.84D-04 Root I= 6 Norm= 8.60D-04 Max= 1.54D-04 Root I= 7 Norm= 8.60D-04 Max= 1.55D-04 Root I= 8 Norm= 5.42D-03 Max= 8.27D-04 Root I= 9 Norm= 9.36D-04 Max= 1.64D-04 Root I= 10 Norm= 9.36D-04 Max= 1.62D-04 Root I= 11 Norm= 6.18D-01 Max= 3.47D-01 Root I= 12 Norm= 6.18D-01 Max= 3.50D-01 Root I= 13 Norm= 6.23D-01 Max= 3.74D-01 Root I= 14 Norm= 6.23D-01 Max= 3.76D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 8.772581367926 Root 2 = 8.811208210166 Root 3 = 12.986722467007 Root 4 = 13.068870756454 Root 5 = 16.201424106929 Root 6 = 16.222773812873 Root 7 = 16.222773812873 Root 8 = 16.345320102642 Root 9 = 16.409314526637 Root 10 = 16.409314526637 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.65D-05 Max= 9.20D-06 Root I= 2 Norm= 4.24D-04 Max= 1.24D-04 Root I= 3 Norm= 1.13D-04 Max= 1.76D-05 Root I= 4 Norm= 6.87D-04 Max= 1.33D-04 Root I= 5 Norm= 3.14D-04 Max= 5.18D-05 Root I= 6 Norm= 9.75D-05 Max= 1.73D-05 Root I= 7 Norm= 9.75D-05 Max= 1.61D-05 Root I= 8 Norm= 1.14D-03 Max= 2.61D-04 Root I= 9 Norm= 1.09D-04 Max= 2.09D-05 Root I= 10 Norm= 1.09D-04 Max= 2.33D-05 Root I= 11 Norm= 6.91D-01 Max= 3.48D-01 Root I= 12 Norm= 6.91D-01 Max= 4.05D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 8.772580878239 Root 2 = 8.811217018098 Root 3 = 12.986694408595 Root 4 = 13.068855678077 Root 5 = 16.201396829171 Root 6 = 16.222806502059 Root 7 = 16.222806502059 Root 8 = 16.345179635135 Root 9 = 16.409359845379 Root 10 = 16.409359845379 Norms of the Right Residuals Root I= 1 Norm= 5.82D-06 Max= 1.10D-06 Root I= 2 Norm= 4.05D-05 Max= 1.42D-05 Root I= 3 Norm= 1.15D-05 Max= 2.33D-06 Root I= 4 Norm= 7.33D-05 Max= 1.88D-05 Root I= 5 Norm= 3.58D-05 Max= 5.46D-06 Root I= 6 Norm= 3.39D-05 Max= 5.71D-06 Root I= 7 Norm= 3.62D-05 Max= 5.29D-06 Root I= 8 Norm= 9.65D-05 Max= 3.21D-05 Root I= 9 Norm= 1.61D-05 Max= 3.32D-06 Root I= 10 Norm= 1.61D-05 Max= 3.27D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 101, NOld= 92, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 8.772580846463 Root 2 = 8.811219719491 Root 3 = 12.986694665773 Root 4 = 13.068859067557 Root 5 = 16.201389844985 Root 6 = 16.222809502880 Root 7 = 16.222809502880 Root 8 = 16.345189940495 Root 9 = 16.409357922500 Root 10 = 16.409357922500 Norms of the Right Residuals Root I= 1 Norm= 3.14D-06 Max= 6.24D-07 Root I= 2 Norm= 4.98D-06 Max= 1.24D-06 Root I= 3 Norm= 1.39D-06 Max= 3.17D-07 Root I= 4 Norm= 9.93D-06 Max= 1.54D-06 Root I= 5 Norm= 4.46D-06 Max= 9.22D-07 Root I= 6 Norm= 3.61D-06 Max= 7.86D-07 Root I= 7 Norm= 3.50D-06 Max= 8.04D-07 Root I= 8 Norm= 1.54D-05 Max= 3.91D-06 Root I= 9 Norm= 2.55D-06 Max= 5.18D-07 Root I= 10 Norm= 2.60D-06 Max= 4.48D-07 New vectors created: 7 Right Eigenvector. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 101, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 8.772580849328 Root 2 = 8.811219762770 Root 3 = 12.986694683780 Root 4 = 13.068858071314 Root 5 = 16.201389527016 Root 6 = 16.222809178534 Root 7 = 16.222809178769 Root 8 = 16.345189840791 Root 9 = 16.409357649477 Root 10 = 16.409357650025 Norms of the Right Residuals Root I= 1 Norm= 3.14D-06 Max= 6.48D-07 Root I= 2 Norm= 3.37D-06 Max= 5.99D-07 Root I= 3 Norm= 1.38D-06 Max= 3.02D-07 Root I= 4 Norm= 1.28D-06 Max= 2.13D-07 Root I= 5 Norm= 4.22D-07 Max= 8.32D-08 Root I= 6 Norm= 4.45D-07 Max= 7.77D-08 Root I= 7 Norm= 4.46D-07 Max= 7.81D-08 Root I= 8 Norm= 1.44D-06 Max= 2.34D-07 Root I= 9 Norm= 4.07D-07 Max= 7.77D-08 Root I= 10 Norm= 4.26D-07 Max= 8.43D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 108, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 8.772580849328 Root 2 = 8.811219762770 Root 3 = 12.986694683780 Root 4 = 13.068858071314 Root 5 = 16.201389527016 Root 6 = 16.222809190840 Root 7 = 16.222809190840 Root 8 = 16.345189840791 Root 9 = 16.409357655122 Root 10 = 16.409357656041 Norms of the Right Residuals Root I= 1 Norm= 3.14D-06 Max= 6.48D-07 Root I= 2 Norm= 3.37D-06 Max= 5.99D-07 Root I= 3 Norm= 1.38D-06 Max= 3.02D-07 Root I= 4 Norm= 1.28D-06 Max= 2.13D-07 Root I= 5 Norm= 4.22D-07 Max= 8.32D-08 Root I= 6 Norm= 1.74D-07 Max= 3.31D-08 Root I= 7 Norm= 1.58D-07 Max= 2.51D-08 Root I= 8 Norm= 1.44D-06 Max= 2.34D-07 Root I= 9 Norm= 1.57D-07 Max= 2.23D-08 Root I= 10 Norm= 1.39D-07 Max= 2.55D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 112, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.772580849328 Root 2 = 8.811219762770 Root 3 = 12.986694683780 Root 4 = 13.068858071314 Root 5 = 16.201389527016 Root 6 = 16.222809180020 Root 7 = 16.222809182112 Root 8 = 16.345189840791 Root 9 = 16.409357649870 Root 10 = 16.409357649870 Norms of the Right Residuals Root I= 1 Norm= 3.14D-06 Max= 6.48D-07 Root I= 2 Norm= 3.37D-06 Max= 5.99D-07 Root I= 3 Norm= 1.38D-06 Max= 3.02D-07 Root I= 4 Norm= 1.28D-06 Max= 2.13D-07 Root I= 5 Norm= 4.22D-07 Max= 8.32D-08 Root I= 6 Norm= 1.54D-07 Max= 2.23D-08 Root I= 7 Norm= 1.67D-07 Max= 2.39D-08 Root I= 8 Norm= 1.44D-06 Max= 2.34D-07 Root I= 9 Norm= 1.50D-07 Max= 2.58D-08 Root I= 10 Norm= 1.42D-07 Max= 2.64D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 116, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 8.772580849328 Root 2 = 8.811219762770 Root 3 = 12.986694683781 Root 4 = 13.068858071313 Root 5 = 16.201389527016 Root 6 = 16.222809178889 Root 7 = 16.222809180705 Root 8 = 16.345189840791 Root 9 = 16.409357649307 Root 10 = 16.409357649529 Norms of the Right Residuals Root I= 1 Norm= 3.14D-06 Max= 6.48D-07 Root I= 2 Norm= 3.37D-06 Max= 5.99D-07 Root I= 3 Norm= 1.38D-06 Max= 3.02D-07 Root I= 4 Norm= 1.28D-06 Max= 2.13D-07 Root I= 5 Norm= 4.22D-07 Max= 8.32D-08 Root I= 6 Norm= 1.39D-07 Max= 1.87D-08 Root I= 7 Norm= 1.65D-07 Max= 2.65D-08 Root I= 8 Norm= 1.44D-06 Max= 2.34D-07 Root I= 9 Norm= 2.26D-07 Max= 4.36D-08 Root I= 10 Norm= 2.24D-07 Max= 4.32D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 120, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 8.772580849328 Root 2 = 8.811219762770 Root 3 = 12.986694683780 Root 4 = 13.068858071314 Root 5 = 16.201389527016 Root 6 = 16.222809179223 Root 7 = 16.222809179223 Root 8 = 16.345189840791 Root 9 = 16.409357649040 Root 10 = 16.409357649783 Norms of the Right Residuals Root I= 1 Norm= 3.14D-06 Max= 6.48D-07 Root I= 2 Norm= 3.37D-06 Max= 5.99D-07 Root I= 3 Norm= 1.38D-06 Max= 3.02D-07 Root I= 4 Norm= 1.28D-06 Max= 2.13D-07 Root I= 5 Norm= 4.22D-07 Max= 8.32D-08 Root I= 6 Norm= 1.10D-07 Max= 1.33D-08 Root I= 7 Norm= 7.90D-08 Max= 1.36D-08 Root I= 8 Norm= 1.44D-06 Max= 2.34D-07 Root I= 9 Norm= 1.09D-07 Max= 1.72D-08 Root I= 10 Norm= 1.06D-07 Max= 1.51D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.322386428206 8.772580849328 141.331484624054 2 0.323806382209 8.811219762770 140.711718558952 3 0.477252268770 12.986694683780 95.470164318908 4 0.480271717834 13.068858071314 94.869947217613 5 0.595390135617 16.201389527016 76.526885138620 6 0.596177293386 16.222809179223 76.425843497434 7 0.596177293386 16.222809179223 76.425843497434 8 0.600674700140 16.345189840791 75.853623451093 9 0.603032823805 16.409357649040 75.557002409080 10 0.603032823833 16.409357649783 75.557002405663 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.7726 eV 141.33 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.640776 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.640776 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.267317 1 1 1 1 3 1 2 1 0.267317 ---------------------------------------------- Excited State 2: Singlet-A 8.8112 eV 140.71 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.222213 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.222213 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.935691 ---------------------------------------------- Excited State 3: Singlet-A 12.9867 eV 95.47 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.523174 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.523174 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.438069 1 1 1 1 2 1 5 1 -0.125564 1 1 1 1 3 1 2 1 0.438069 1 1 1 1 5 1 2 1 -0.125564 ---------------------------------------------- Excited State 4: Singlet-A 13.0689 eV 94.87 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.469425 1 1 5 1 0.103952 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.469425 1 1 5 1 0.103952 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.268530 1 1 1 1 2 1 4 1 0.459004 1 1 1 1 4 1 2 1 0.459004 1 1 1 1 4 1 4 1 0.171630 ---------------------------------------------- Excited State 5: Singlet-A 16.2014 eV 76.53 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.124718 1 1 4 1 -0.109071 1 1 10 1 0.360892 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.124718 1 1 4 1 -0.109071 1 1 10 1 0.360892 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.229462 1 1 1 1 2 1 5 1 -0.528105 1 1 1 1 3 1 2 1 -0.229462 1 1 1 1 5 1 2 1 -0.528105 ---------------------------------------------- Excited State 6: Singlet-A 16.2228 eV 76.43 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.411996 1 1 9 1 -0.272031 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.411996 1 1 9 1 -0.272031 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.488463 1 1 1 1 6 1 2 1 -0.488463 ---------------------------------------------- Excited State 7: Singlet-A 16.2228 eV 76.43 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.491995 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.491995 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.149570 1 1 1 1 2 1 7 1 -0.474933 1 1 1 1 6 1 2 1 0.149570 1 1 1 1 7 1 2 1 -0.474933 ---------------------------------------------- Excited State 8: Singlet-A 16.3452 eV 75.85 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.201934 1 1 5 1 0.544755 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.201934 1 1 5 1 0.544755 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.203227 1 1 1 1 2 1 4 1 0.156395 1 1 1 1 2 1 10 1 -0.331627 1 1 1 1 4 1 2 1 0.156395 1 1 1 1 10 1 2 1 -0.331627 ---------------------------------------------- Excited State 9: Singlet-A 16.4094 eV 75.56 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.452430 1 1 7 1 -0.268717 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.452430 1 1 7 1 -0.268717 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.279314 1 1 1 1 2 1 9 1 0.370049 1 1 1 1 8 1 2 1 -0.279314 1 1 1 1 9 1 2 1 0.370049 ---------------------------------------------- Excited State 10: Singlet-A 16.4094 eV 75.56 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.199209 1 1 7 1 -0.487050 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.199209 1 1 7 1 -0.487050 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.324914 1 1 1 1 2 1 9 1 0.330731 1 1 1 1 8 1 2 1 0.324914 1 1 1 1 9 1 2 1 0.330731 Total Energy, E(EOM-CCSD) = -0.397528270166 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:13:02 2020, MaxMem= 33554432 cpu: 7.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 55 6.141610 Leave Link 108 at Fri Dec 4 13:13:02 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.250000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.250000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 94.9500782 94.9500782 Leave Link 202 at Fri Dec 4 13:13:03 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1628237565 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:13:03 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:13:03 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:13:03 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:13:03 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.944058319415653 Leave Link 401 at Fri Dec 4 13:13:04 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071465. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.819636055956218 DIIS: error= 2.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.819636055956218 IErMin= 1 ErrMin= 2.46D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-07 BMatP= 6.66D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.218 Goal= None Shift= 0.000 RMSDP=4.04D-05 MaxDP=8.98D-04 OVMax= 1.07D-03 Cycle 2 Pass 1 IDiag 1: E=-0.819637916334809 Delta-E= -0.000001860379 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.819637916334809 IErMin= 2 ErrMin= 3.39D-05 ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 6.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D+00 0.118D+01 Coeff: -0.182D+00 0.118D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.53D-04 DE=-1.86D-06 OVMax= 2.78D-04 Cycle 3 Pass 1 IDiag 1: E=-0.819638006163164 Delta-E= -0.000000089828 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.819638006163164 IErMin= 3 ErrMin= 4.09D-06 ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 2.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-01-0.218D+00 0.119D+01 Coeff: 0.255D-01-0.218D+00 0.119D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=2.90D-05 DE=-8.98D-08 OVMax= 2.87D-05 Cycle 4 Pass 1 IDiag 1: E=-0.819638007019767 Delta-E= -0.000000000857 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.819638007019767 IErMin= 4 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-13 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-02 0.266D-01-0.168D+00 0.114D+01 Coeff: -0.289D-02 0.266D-01-0.168D+00 0.114D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=6.34D-08 MaxDP=1.05D-06 DE=-8.57D-10 OVMax= 1.21D-06 Cycle 5 Pass 1 IDiag 1: E=-0.819638007021737 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.819638007021737 IErMin= 5 ErrMin= 2.44D-08 ErrMax= 2.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-15 BMatP= 6.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-03-0.397D-02 0.255D-01-0.222D+00 0.120D+01 Coeff: 0.424D-03-0.397D-02 0.255D-01-0.222D+00 0.120D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=9.63D-08 DE=-1.97D-12 OVMax= 1.38D-07 SCF Done: E(RHF) = -0.819638007022 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.2260 KE= 6.685201489969D-01 PE=-1.990354593078D+00 EE= 3.393726805700D-01 Leave Link 502 at Fri Dec 4 13:13:05 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12389605D+02 Leave Link 801 at Fri Dec 4 13:13:05 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 5.260976174903211 Root 2 : 11.045389360896090 Root 3 : 12.024150062471450 Root 4 : 14.740122991264090 Root 5 : 15.916359110757660 Root 6 : 15.916359110757670 Root 7 : 16.332594805322070 Root 8 : 16.332594805322190 Root 9 : 18.785348672988370 Root 10 : 33.020432920266390 Root 11 : 33.613348159424370 Root 12 : 48.667956415370590 Root 13 : 50.340212355035520 Root 14 : 50.340212355035580 Root 15 : 51.205459508977750 Root 16 : 51.205459508978090 Root 17 : 53.642299433154940 Root 18 : 56.400433697383260 Root 19 : 56.400433697383360 Root 20 : 56.423481207339140 Root 21 : 56.423481207339230 Root 22 : 56.428669074546970 Root 23 : 56.428669074547090 Root 24 : 56.430709841103990 Root 25 : 56.430709841104050 Root 26 : 56.485663021508210 Root 27 : 57.782983296084140 Root 28 : 82.358358588028690 Root 29 : 83.848405783895640 Root 30 : 118.250933996819300 Root 31 : 119.339962094266000 Root 32 : 119.339962094268000 Root 33 : 120.200677457673800 Root 34 : 120.200677457674300 Root 35 : 123.501110590233500 Root 36 : 162.580531319202200 Root 37 : 162.580531319202500 Root 38 : 162.581373275565300 Root 39 : 162.581373275565700 Root 40 : 162.583747155929500 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.370910906383751 Root 6 not converged, maximum delta is 0.370910906383751 Root 7 not converged, maximum delta is 0.144063744361802 Root 8 not converged, maximum delta is 0.144063744361802 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.260941316250874 Change is -0.000034858652337 Root 2 : 11.045342054239410 Change is -0.000047306656674 Root 3 : 12.024097483163660 Change is -0.000052579307795 Root 4 : 14.740115876995820 Change is -0.000007114268268 Root 5 : 15.916352927544050 Change is -0.000006183213611 Root 6 : 15.916352927544080 Change is -0.000006183213596 Root 7 : 16.332586991500830 Change is -0.000007813821248 Root 8 : 16.332586991500930 Change is -0.000007813821254 Root 9 : 18.785334922057180 Change is -0.000013750931186 Root 10 : 33.020317108874100 Change is -0.000115811392290 Root 11 : 33.613224509554990 Change is -0.000123649869383 Root 12 : 48.667895014337570 Change is -0.000061401033023 Root 13 : 50.340148652068250 Change is -0.000063702967325 Root 14 : 50.340148652068320 Change is -0.000063702967204 Root 15 : 51.205395565684490 Change is -0.000063943293253 Root 16 : 51.205395565684800 Change is -0.000063943293289 Root 17 : 53.642212419222680 Change is -0.000087013932256 Root 18 : 56.400309100629890 Change is -0.000124596753368 Root 19 : 56.400309100629900 Change is -0.000124596753452 Root 20 : 56.423348525841550 Change is -0.000132681497577 Root 21 : 56.423348525841700 Change is -0.000132681497529 Root 22 : 56.428531833298020 Change is -0.000137241248958 Root 23 : 56.428531833298090 Change is -0.000137241248994 Root 24 : 56.430574087081040 Change is -0.000135754022951 Root 25 : 56.430574087081150 Change is -0.000135754022903 Root 26 : 56.485540633620960 Change is -0.000122387887251 Root 27 : 57.782862453460370 Change is -0.000120842623774 Root 28 : 82.357699298596900 Change is -0.000659289431791 Root 29 : 83.847750367405340 Change is -0.000655416490310 Root 30 : 118.250503980751400 Change is -0.000430016067919 Root 31 : 119.339528077159900 Change is -0.000434017106197 Root 32 : 119.339528077161800 Change is -0.000434017106124 Root 33 : 120.200239303407200 Change is -0.000438154266611 Root 34 : 120.200239303407600 Change is -0.000438154266660 Root 35 : 123.500679145318800 Change is -0.000431444914699 Root 36 : 162.580530663027200 Change is -0.000000656175302 Root 37 : 162.580530663027300 Change is -0.000000656174915 Root 38 : 162.581372822437100 Change is -0.000000453128188 Root 39 : 162.581372822437300 Change is -0.000000453128405 Root 40 : 162.583746622329700 Change is -0.000000533599838 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.3179 18.6443 2.4031 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2280 0.0520 0.0153 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -1.1681 0.9499 0.0000 2.2667 0.8839 6 0.9499 1.1681 0.0000 2.2667 0.8839 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.9503 0.9030 0.4156 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1229 0.0151 0.0520 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1789 0.0320 0.0483 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.4486 -0.3648 0.0000 0.3344 0.3811 6 -0.3648 -0.4486 0.0000 0.3344 0.3811 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4779 0.2283 0.2205 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.1204 1.3777 0.0000 6 1.3777 -1.1204 0.0000 7 -1.5594 -0.5788 0.0000 8 -0.5788 1.5594 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.7545 0.0000 0.0000 0.0000 2 -0.7309 -0.7309 0.2316 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.0986 0.0000 0.0000 0.0000 4 0.2617 0.2617 3.3794 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 1.3777 -1.1204 6 0.0000 0.0000 0.0000 0.0000 -1.1204 -1.3777 7 0.0000 0.0000 0.0000 0.0000 -0.6405 1.7255 8 0.0000 0.0000 0.0000 0.0000 1.7255 0.6405 9 0.0000 0.0000 -2.9348 0.0000 0.0000 0.0000 10 0.0664 0.0664 0.3804 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 925.4493 -925.4479 0.0000 0.0005 6 -925.4479 925.4493 0.0000 0.0005 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.5305 0.5305 0.3537 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0408 -0.0408 -0.0272 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5241 -0.3466 0.0000 0.8706 0.5804 6 -0.3466 -0.5241 0.0000 0.8706 0.5804 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4541 0.4541 0.3027 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.2609 eV 235.67 nm f=2.4031 =0.000 1 -> 2 0.69486 1 -> 4 -0.12578 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 11.0453 eV 112.25 nm f=0.0000 =0.000 1 -> 3 0.70454 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.0241 eV 103.11 nm f=0.0153 =0.000 1 -> 2 0.12458 1 -> 4 0.69525 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.7401 eV 84.11 nm f=0.0000 =0.000 1 -> 5 0.70456 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9164 eV 77.90 nm f=0.8839 =0.000 1 -> 6 0.69334 1 -> 7 -0.13868 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9164 eV 77.90 nm f=0.8839 =0.000 1 -> 6 0.13868 1 -> 7 0.69334 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.3326 eV 75.91 nm f=0.0000 =0.000 1 -> 8 0.64461 1 -> 9 0.29056 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.3326 eV 75.91 nm f=0.0000 =0.000 1 -> 8 -0.29056 1 -> 9 0.64461 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 18.7853 eV 66.00 nm f=0.4156 =0.000 1 -> 10 0.70554 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.0203 eV 37.55 nm f=0.0000 =0.000 1 -> 11 0.70700 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.393836371135 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:13:08 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12389605D+02 Leave Link 801 at Fri Dec 4 13:13:08 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276615 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2448133775D+00 E2= -0.1098673089D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1115712050D+01 E2 = -0.1098673089D+00 EUMP2 = -0.92950531589838D+00 Leave Link 804 at Fri Dec 4 13:13:09 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.26896987D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.5808416D-01 conv= 1.00D-06. RLE energy= -0.1594308892 E3= -0.61558343D-01 EUMP3= -0.99106365902D+00 E4(DQ)= -0.30709880D-01 UMP4(DQ)= -0.10217735393D+01 E4(SDQ)= -0.42312284D-01 UMP4(SDQ)= -0.10333759426D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.14402604 E(Corr)= -0.96366404376 NORM(A)= 0.13105127D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.9903978D-02 conv= 1.00D-06. RLE energy= -0.1977392625 DE(Corr)= -0.18055950 E(CORR)= -1.0001975078 Delta=-3.65D-02 NORM(A)= 0.14515708D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.8880613D-02 conv= 1.00D-06. RLE energy= -0.1679893446 DE(Corr)= -0.17982793 E(CORR)= -0.99946593672 Delta= 7.32D-04 NORM(A)= 0.13308993D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.1992934D-02 conv= 1.00D-06. RLE energy= -0.1850586454 DE(Corr)= -0.17938256 E(CORR)= -0.99902057063 Delta= 4.45D-04 NORM(A)= 0.13993173D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2202720D-02 conv= 1.00D-06. RLE energy= -0.1805366064 DE(Corr)= -0.18122914 E(CORR)= -1.0008671454 Delta=-1.85D-03 NORM(A)= 0.13801258D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4484841D-03 conv= 1.00D-06. RLE energy= -0.1808317226 DE(Corr)= -0.18077279 E(CORR)= -1.0004107980 Delta= 4.56D-04 NORM(A)= 0.13813957D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2321952D-05 conv= 1.00D-06. RLE energy= -0.1808167364 DE(Corr)= -0.18082829 E(CORR)= -1.0004662967 Delta=-5.55D-05 NORM(A)= 0.13813365D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.9029700D-05 conv= 1.00D-06. RLE energy= -0.1808326764 DE(Corr)= -0.18082915 E(CORR)= -1.0004671617 Delta=-8.65D-07 NORM(A)= 0.13814011D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4446711D-05 conv= 1.00D-06. RLE energy= -0.1808294055 DE(Corr)= -0.18082998 E(CORR)= -1.0004679912 Delta=-8.29D-07 NORM(A)= 0.13813881D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.6943382D-06 conv= 1.00D-06. RLE energy= -0.1808299165 DE(Corr)= -0.18082989 E(CORR)= -1.0004678973 Delta= 9.39D-08 NORM(A)= 0.13813902D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.3911675D-08 conv= 1.00D-06. RLE energy= -0.1808299343 DE(Corr)= -0.18082992 E(CORR)= -1.0004679255 Delta=-2.82D-08 NORM(A)= 0.13813902D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0905042D-07 conv= 1.00D-06. RLE energy= -0.1808299170 DE(Corr)= -0.18082992 E(CORR)= -1.0004679228 Delta= 2.68D-09 NORM(A)= 0.13813902D+01 CI/CC converged in 12 iterations to DelEn= 2.68D-09 Conv= 1.00D-08 ErrA1= 1.09D-07 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.161370D+00 ABAB 1 1 2 2 -0.896944D+00 ABAB 1 1 2 4 -0.146904D+00 ABAB 1 1 4 2 -0.146904D+00 Largest amplitude= 8.97D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.357489489479 Root 2 = 15.615236003112 Root 3 = 17.095846216388 Root 4 = 19.416523730625 Root 5 = 20.645921792981 Root 6 = 20.645921792981 Root 7 = 21.089730488928 Root 8 = 21.089730488928 Root 9 = 23.602171679673 Root 10 = 37.977692138193 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.15D-01 Max= 7.89D-02 Root I= 2 Norm= 4.71D-01 Max= 1.93D-01 Root I= 3 Norm= 4.83D-01 Max= 1.35D-01 Root I= 4 Norm= 3.35D-01 Max= 1.49D-01 Root I= 5 Norm= 3.81D-01 Max= 1.81D-01 Root I= 6 Norm= 3.81D-01 Max= 1.74D-01 Root I= 7 Norm= 3.72D-01 Max= 1.77D-01 Root I= 8 Norm= 3.72D-01 Max= 1.77D-01 Root I= 9 Norm= 4.05D-01 Max= 1.55D-01 Root I= 10 Norm= 5.72D-01 Max= 2.04D-01 Root I= 11 Norm= 8.86D-01 Max= 7.79D-01 Root I= 12 Norm= 8.86D-01 Max= 7.80D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 8.930186299111 Root 2 = 11.934346077508 Root 3 = 13.241842824148 Root 4 = 13.763260058525 Root 5 = 16.590892484994 Root 6 = 16.590892484994 Root 7 = 16.647390239503 Root 8 = 16.647390239503 Root 9 = 16.721664196444 Root 10 = 17.192810782665 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.53D-01 Max= 4.46D-02 Root I= 2 Norm= 3.67D-01 Max= 1.18D-01 Root I= 3 Norm= 1.71D-01 Max= 6.70D-02 Root I= 4 Norm= 2.87D-01 Max= 9.47D-02 Root I= 5 Norm= 1.95D-01 Max= 4.26D-02 Root I= 6 Norm= 1.96D-01 Max= 4.55D-02 Root I= 7 Norm= 1.01D-01 Max= 4.65D-02 Root I= 8 Norm= 1.01D-01 Max= 3.72D-02 Root I= 9 Norm= 2.07D-01 Max= 4.63D-02 Root I= 10 Norm= 2.41D-01 Max= 7.33D-02 Root I= 11 Norm= 6.57D-01 Max= 3.18D-01 Root I= 12 Norm= 6.57D-01 Max= 3.49D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 8.830646185246 Root 2 = 9.542896340892 Root 3 = 12.994862429910 Root 4 = 13.143349931527 Root 5 = 16.195223699362 Root 6 = 16.261265673750 Root 7 = 16.261265673750 Root 8 = 16.423264370430 Root 9 = 16.430217736577 Root 10 = 16.430217736577 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 2.71D-02 Max= 6.24D-03 Root I= 2 Norm= 2.29D-01 Max= 4.61D-02 Root I= 3 Norm= 3.60D-02 Max= 7.74D-03 Root I= 4 Norm= 6.25D-02 Max= 1.20D-02 Root I= 5 Norm= 4.35D-02 Max= 7.54D-03 Root I= 6 Norm= 4.08D-02 Max= 8.83D-03 Root I= 7 Norm= 4.07D-02 Max= 8.82D-03 Root I= 8 Norm= 8.85D-02 Max= 1.33D-02 Root I= 9 Norm= 2.51D-02 Max= 7.62D-03 Root I= 10 Norm= 2.51D-02 Max= 7.92D-03 Root I= 11 Norm= 6.50D-01 Max= 3.98D-01 Root I= 12 Norm= 6.50D-01 Max= 3.75D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 8.830441536756 Root 2 = 8.878210539766 Root 3 = 12.986600750371 Root 4 = 13.071819176354 Root 5 = 16.171073749285 Root 6 = 16.237501594285 Root 7 = 16.237501594285 Root 8 = 16.348910651927 Root 9 = 16.409347805863 Root 10 = 16.409347805863 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.72D-03 Max= 9.61D-04 Root I= 2 Norm= 3.33D-02 Max= 6.14D-03 Root I= 3 Norm= 4.89D-03 Max= 1.29D-03 Root I= 4 Norm= 1.59D-02 Max= 3.76D-03 Root I= 5 Norm= 8.20D-03 Max= 1.74D-03 Root I= 6 Norm= 1.22D-02 Max= 2.94D-03 Root I= 7 Norm= 1.23D-02 Max= 3.00D-03 Root I= 8 Norm= 1.93D-02 Max= 3.99D-03 Root I= 9 Norm= 5.70D-03 Max= 1.30D-03 Root I= 10 Norm= 5.70D-03 Max= 1.43D-03 Root I= 11 Norm= 6.50D-01 Max= 3.73D-01 Root I= 12 Norm= 6.50D-01 Max= 2.86D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 8.830576967646 Root 2 = 8.864770114178 Root 3 = 12.984880467387 Root 4 = 13.057297177287 Root 5 = 16.164909247985 Root 6 = 16.224843408733 Root 7 = 16.224843408733 Root 8 = 16.331763049561 Root 9 = 16.406969708274 Root 10 = 16.406969708274 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.49D-04 Max= 7.71D-05 Root I= 2 Norm= 3.07D-03 Max= 6.48D-04 Root I= 3 Norm= 7.15D-04 Max= 1.26D-04 Root I= 4 Norm= 3.51D-03 Max= 8.36D-04 Root I= 5 Norm= 2.03D-03 Max= 3.00D-04 Root I= 6 Norm= 3.29D-03 Max= 7.05D-04 Root I= 7 Norm= 3.24D-03 Max= 5.18D-04 Root I= 8 Norm= 5.59D-03 Max= 8.71D-04 Root I= 9 Norm= 9.21D-04 Max= 1.93D-04 Root I= 10 Norm= 9.21D-04 Max= 1.94D-04 Root I= 11 Norm= 6.23D-01 Max= 3.25D-01 Root I= 12 Norm= 6.23D-01 Max= 3.18D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 8.830568826345 Root 2 = 8.863938652350 Root 3 = 12.984606851997 Root 4 = 13.055539167805 Root 5 = 16.164275532641 Root 6 = 16.224389509200 Root 7 = 16.224389509200 Root 8 = 16.327957747264 Root 9 = 16.406898219762 Root 10 = 16.406898219762 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.56D-05 Max= 8.96D-06 Root I= 2 Norm= 3.98D-04 Max= 1.00D-04 Root I= 3 Norm= 1.02D-04 Max= 1.62D-05 Root I= 4 Norm= 5.93D-04 Max= 8.89D-05 Root I= 5 Norm= 3.27D-04 Max= 5.34D-05 Root I= 6 Norm= 2.86D-04 Max= 5.16D-05 Root I= 7 Norm= 2.97D-04 Max= 5.21D-05 Root I= 8 Norm= 1.19D-03 Max= 1.94D-04 Root I= 9 Norm= 1.12D-04 Max= 2.29D-05 Root I= 10 Norm= 1.12D-04 Max= 2.18D-05 Root I= 11 Norm= 7.35D-01 Max= 4.10D-01 Root I= 12 Norm= 7.35D-01 Max= 4.21D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 8.830568103310 Root 2 = 8.863970376993 Root 3 = 12.984581609211 Root 4 = 13.055529941866 Root 5 = 16.164244431548 Root 6 = 16.224362187246 Root 7 = 16.224362187270 Root 8 = 16.327785440139 Root 9 = 16.406942343283 Root 10 = 16.406942343283 Norms of the Right Residuals Root I= 1 Norm= 5.74D-06 Max= 1.10D-06 Root I= 2 Norm= 3.91D-05 Max= 1.33D-05 Root I= 3 Norm= 1.05D-05 Max= 2.18D-06 Root I= 4 Norm= 5.24D-05 Max= 1.08D-05 Root I= 5 Norm= 3.73D-05 Max= 5.45D-06 Root I= 6 Norm= 5.42D-05 Max= 8.51D-06 Root I= 7 Norm= 5.44D-05 Max= 8.60D-06 Root I= 8 Norm= 9.62D-05 Max= 2.18D-05 Root I= 9 Norm= 1.59D-05 Max= 3.22D-06 Root I= 10 Norm= 1.59D-05 Max= 3.16D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 91, NOld= 82, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 8.830568086515 Root 2 = 8.863970987247 Root 3 = 12.984582016915 Root 4 = 13.055539240749 Root 5 = 16.164236593528 Root 6 = 16.224354312032 Root 7 = 16.224354312583 Root 8 = 16.327794766446 Root 9 = 16.406940410230 Root 10 = 16.406940410230 Norms of the Right Residuals Root I= 1 Norm= 2.95D-06 Max= 5.70D-07 Root I= 2 Norm= 5.24D-06 Max= 1.19D-06 Root I= 3 Norm= 1.29D-06 Max= 2.91D-07 Root I= 4 Norm= 5.99D-06 Max= 9.89D-07 Root I= 5 Norm= 4.56D-06 Max= 9.25D-07 Root I= 6 Norm= 5.67D-06 Max= 1.15D-06 Root I= 7 Norm= 5.67D-06 Max= 9.33D-07 Root I= 8 Norm= 1.42D-05 Max= 2.35D-06 Root I= 9 Norm= 2.37D-06 Max= 4.46D-07 Root I= 10 Norm= 2.37D-06 Max= 4.25D-07 New vectors created: 7 Right Eigenvector. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 98, NOld= 91, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 8.830568088295 Root 2 = 8.863970982486 Root 3 = 12.984582040911 Root 4 = 13.055539492401 Root 5 = 16.164236194886 Root 6 = 16.224352930419 Root 7 = 16.224352930419 Root 8 = 16.327792893336 Root 9 = 16.406940130325 Root 10 = 16.406940131095 Norms of the Right Residuals Root I= 1 Norm= 2.95D-06 Max= 5.93D-07 Root I= 2 Norm= 5.29D-06 Max= 1.22D-06 Root I= 3 Norm= 1.28D-06 Max= 2.71D-07 Root I= 4 Norm= 5.46D-07 Max= 7.85D-08 Root I= 5 Norm= 4.26D-07 Max= 8.62D-08 Root I= 6 Norm= 1.43D-06 Max= 2.23D-07 Root I= 7 Norm= 1.41D-06 Max= 2.06D-07 Root I= 8 Norm= 1.48D-06 Max= 2.35D-07 Root I= 9 Norm= 3.86D-07 Max= 7.15D-08 Root I= 10 Norm= 4.01D-07 Max= 8.12D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 102, NOld= 98, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 8.830568088295 Root 2 = 8.863970982486 Root 3 = 12.984582040911 Root 4 = 13.055539492401 Root 5 = 16.164236194886 Root 6 = 16.224352929620 Root 7 = 16.224352931270 Root 8 = 16.327792893336 Root 9 = 16.406940141689 Root 10 = 16.406940143225 Norms of the Right Residuals Root I= 1 Norm= 2.95D-06 Max= 5.93D-07 Root I= 2 Norm= 5.29D-06 Max= 1.22D-06 Root I= 3 Norm= 1.28D-06 Max= 2.71D-07 Root I= 4 Norm= 5.46D-07 Max= 7.85D-08 Root I= 5 Norm= 4.26D-07 Max= 8.62D-08 Root I= 6 Norm= 2.36D-07 Max= 3.84D-08 Root I= 7 Norm= 2.46D-07 Max= 3.89D-08 Root I= 8 Norm= 1.48D-06 Max= 2.35D-07 Root I= 9 Norm= 1.67D-07 Max= 3.09D-08 Root I= 10 Norm= 1.81D-07 Max= 2.69D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 102, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.830568088295 Root 2 = 8.863970982486 Root 3 = 12.984582040911 Root 4 = 13.055539492401 Root 5 = 16.164236194886 Root 6 = 16.224352942185 Root 7 = 16.224352943269 Root 8 = 16.327792893336 Root 9 = 16.406940134413 Root 10 = 16.406940137476 Norms of the Right Residuals Root I= 1 Norm= 2.95D-06 Max= 5.93D-07 Root I= 2 Norm= 5.29D-06 Max= 1.22D-06 Root I= 3 Norm= 1.28D-06 Max= 2.71D-07 Root I= 4 Norm= 5.46D-07 Max= 7.85D-08 Root I= 5 Norm= 4.26D-07 Max= 8.62D-08 Root I= 6 Norm= 1.71D-07 Max= 2.57D-08 Root I= 7 Norm= 1.40D-07 Max= 2.37D-08 Root I= 8 Norm= 1.48D-06 Max= 2.35D-07 Root I= 9 Norm= 1.65D-07 Max= 2.93D-08 Root I= 10 Norm= 1.80D-07 Max= 3.17D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 109, NOld= 106, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 8.830568088295 Root 2 = 8.863970982486 Root 3 = 12.984582040910 Root 4 = 13.055539492401 Root 5 = 16.164236194887 Root 6 = 16.224352945448 Root 7 = 16.224352948074 Root 8 = 16.327792893336 Root 9 = 16.406940134565 Root 10 = 16.406940136318 Norms of the Right Residuals Root I= 1 Norm= 2.95D-06 Max= 5.93D-07 Root I= 2 Norm= 5.29D-06 Max= 1.22D-06 Root I= 3 Norm= 1.28D-06 Max= 2.71D-07 Root I= 4 Norm= 5.46D-07 Max= 7.85D-08 Root I= 5 Norm= 4.26D-07 Max= 8.62D-08 Root I= 6 Norm= 1.52D-07 Max= 2.71D-08 Root I= 7 Norm= 1.32D-07 Max= 2.01D-08 Root I= 8 Norm= 1.48D-06 Max= 2.35D-07 Root I= 9 Norm= 1.83D-07 Max= 2.96D-08 Root I= 10 Norm= 1.91D-07 Max= 3.47D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 109, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 8.830568088295 Root 2 = 8.863970982486 Root 3 = 12.984582040910 Root 4 = 13.055539492401 Root 5 = 16.164236194886 Root 6 = 16.224352947267 Root 7 = 16.224352948001 Root 8 = 16.327792893336 Root 9 = 16.406940133918 Root 10 = 16.406940136682 Norms of the Right Residuals Root I= 1 Norm= 2.95D-06 Max= 5.93D-07 Root I= 2 Norm= 5.29D-06 Max= 1.22D-06 Root I= 3 Norm= 1.28D-06 Max= 2.71D-07 Root I= 4 Norm= 5.46D-07 Max= 7.85D-08 Root I= 5 Norm= 4.26D-07 Max= 8.62D-08 Root I= 6 Norm= 1.73D-07 Max= 3.04D-08 Root I= 7 Norm= 1.78D-07 Max= 3.20D-08 Root I= 8 Norm= 1.48D-06 Max= 2.35D-07 Root I= 9 Norm= 1.39D-07 Max= 2.82D-08 Root I= 10 Norm= 1.45D-07 Max= 2.60D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 112, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 8.830568088295 Root 2 = 8.863970982486 Root 3 = 12.984582040910 Root 4 = 13.055539492401 Root 5 = 16.164236194887 Root 6 = 16.224352947714 Root 7 = 16.224352947714 Root 8 = 16.327792893336 Root 9 = 16.406940133918 Root 10 = 16.406940136681 Norms of the Right Residuals Root I= 1 Norm= 2.95D-06 Max= 5.93D-07 Root I= 2 Norm= 5.29D-06 Max= 1.22D-06 Root I= 3 Norm= 1.28D-06 Max= 2.71D-07 Root I= 4 Norm= 5.46D-07 Max= 7.85D-08 Root I= 5 Norm= 4.26D-07 Max= 8.62D-08 Root I= 6 Norm= 1.29D-07 Max= 2.34D-08 Root I= 7 Norm= 1.40D-07 Max= 1.87D-08 Root I= 8 Norm= 1.48D-06 Max= 2.35D-07 Root I= 9 Norm= 1.39D-07 Max= 2.82D-08 Root I= 10 Norm= 1.45D-07 Max= 2.60D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 114, NNew= 1 Right eigenvalues (eV) at iteration 15 Root 1 = 8.830568088295 Root 2 = 8.863970982486 Root 3 = 12.984582040911 Root 4 = 13.055539492401 Root 5 = 16.164236194886 Root 6 = 16.224352947646 Root 7 = 16.224352947646 Root 8 = 16.327792893336 Root 9 = 16.406940133912 Root 10 = 16.406940136686 Norms of the Right Residuals Root I= 1 Norm= 2.95D-06 Max= 5.93D-07 Root I= 2 Norm= 5.29D-06 Max= 1.22D-06 Root I= 3 Norm= 1.28D-06 Max= 2.71D-07 Root I= 4 Norm= 5.46D-07 Max= 7.85D-08 Root I= 5 Norm= 4.26D-07 Max= 8.62D-08 Root I= 6 Norm= 1.23D-07 Max= 1.91D-08 Root I= 7 Norm= 1.26D-07 Max= 1.78D-08 Root I= 8 Norm= 1.48D-06 Max= 2.35D-07 Root I= 9 Norm= 1.39D-07 Max= 2.82D-08 Root I= 10 Norm= 1.45D-07 Max= 2.60D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.324517420120 8.830568088295 140.403410406105 2 0.325744953948 8.863970982486 139.874315684215 3 0.477174630569 12.984582040911 95.485697692358 4 0.479782269044 13.055539492401 94.966728578447 5 0.594024775725 16.164236194886 76.702781404062 6 0.596234025834 16.224352947646 76.418571478369 7 0.596234025834 16.224352947646 76.418571478369 8 0.600035374057 16.327792893336 75.934444019439 9 0.602943981755 16.406940133912 75.568135514639 10 0.602943981857 16.406940136686 75.568135501860 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.8306 eV 140.40 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.639862 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.639862 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.271608 1 1 1 1 3 1 2 1 0.271608 ---------------------------------------------- Excited State 2: Singlet-A 8.8640 eV 139.87 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.223357 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.223357 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.935881 ---------------------------------------------- Excited State 3: Singlet-A 12.9846 eV 95.49 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.521163 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.521163 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.440118 1 1 1 1 2 1 5 1 0.123604 1 1 1 1 3 1 2 1 -0.440118 1 1 1 1 5 1 2 1 0.123604 ---------------------------------------------- Excited State 4: Singlet-A 13.0555 eV 94.97 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.468690 1 1 5 1 -0.102813 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.468690 1 1 5 1 -0.102813 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.270760 1 1 1 1 2 1 4 1 -0.459436 1 1 1 1 4 1 2 1 -0.459436 1 1 1 1 4 1 4 1 -0.170227 ---------------------------------------------- Excited State 5: Singlet-A 16.1642 eV 76.70 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.122376 1 1 4 1 -0.122127 1 1 10 1 0.366963 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.122376 1 1 4 1 -0.122127 1 1 10 1 0.366963 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.232995 1 1 1 1 2 1 5 1 -0.520398 1 1 1 1 3 1 2 1 -0.232995 1 1 1 1 5 1 2 1 -0.520398 ---------------------------------------------- Excited State 6: Singlet-A 16.2244 eV 76.42 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.476895 1 1 9 1 -0.131126 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.476895 1 1 9 1 -0.131126 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.489117 1 1 1 1 6 1 2 1 0.489117 ---------------------------------------------- Excited State 7: Singlet-A 16.2244 eV 76.42 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.213128 1 1 9 1 0.446317 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.213128 1 1 9 1 0.446317 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.173854 1 1 1 1 2 1 7 1 -0.465766 1 1 1 1 6 1 2 1 0.173854 1 1 1 1 7 1 2 1 -0.465766 ---------------------------------------------- Excited State 8: Singlet-A 16.3278 eV 75.93 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.206782 1 1 5 1 0.535708 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.206782 1 1 5 1 0.535708 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.199475 1 1 1 1 2 1 4 1 0.166886 1 1 1 1 2 1 10 1 -0.339161 1 1 1 1 4 1 2 1 0.166886 1 1 1 1 10 1 2 1 -0.339161 ---------------------------------------------- Excited State 9: Singlet-A 16.4069 eV 75.57 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.161178 1 1 7 1 0.497780 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.161178 1 1 7 1 0.497780 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.182470 1 1 1 1 2 1 9 1 -0.429904 1 1 1 1 8 1 2 1 0.182470 1 1 1 1 9 1 2 1 -0.429904 ---------------------------------------------- Excited State 10: Singlet-A 16.4069 eV 75.57 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.417971 1 1 7 1 -0.314743 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.417971 1 1 7 1 -0.314743 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.346863 1 1 1 1 2 1 9 1 0.312728 1 1 1 1 8 1 2 1 0.346863 1 1 1 1 9 1 2 1 0.312728 Total Energy, E(EOM-CCSD) = -0.397523940948 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 7.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 56 6.236096 Leave Link 108 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.300000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.300000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 92.0946006 92.0946006 Leave Link 202 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1603567299 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.942861755347507 Leave Link 401 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071438. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.817159051300774 DIIS: error= 2.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.817159051300774 IErMin= 1 ErrMin= 2.27D-04 ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-07 BMatP= 5.87D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.211 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=8.61D-04 OVMax= 1.01D-03 Cycle 2 Pass 1 IDiag 1: E=-0.817160722051911 Delta-E= -0.000001670751 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.817160722051911 IErMin= 2 ErrMin= 3.19D-05 ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 5.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D+00 0.118D+01 Coeff: -0.184D+00 0.118D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=2.41D-04 DE=-1.67D-06 OVMax= 2.63D-04 Cycle 3 Pass 1 IDiag 1: E=-0.817160802203093 Delta-E= -0.000000080151 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.817160802203093 IErMin= 3 ErrMin= 3.72D-06 ErrMax= 3.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-01-0.215D+00 0.119D+01 Coeff: 0.256D-01-0.215D+00 0.119D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.66D-05 DE=-8.02D-08 OVMax= 2.61D-05 Cycle 4 Pass 1 IDiag 1: E=-0.817160802918917 Delta-E= -0.000000000716 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.817160802918917 IErMin= 4 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-13 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-02 0.276D-01-0.174D+00 0.115D+01 Coeff: -0.308D-02 0.276D-01-0.174D+00 0.115D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.98D-08 MaxDP=9.55D-07 DE=-7.16D-10 OVMax= 1.14D-06 Cycle 5 Pass 1 IDiag 1: E=-0.817160802920654 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.25D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.817160802920654 IErMin= 5 ErrMin= 2.25D-08 ErrMax= 2.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-15 BMatP= 5.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-03-0.402D-02 0.257D-01-0.222D+00 0.120D+01 Coeff: 0.441D-03-0.402D-02 0.257D-01-0.222D+00 0.120D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.28D-09 MaxDP=9.13D-08 DE=-1.74D-12 OVMax= 1.31D-07 SCF Done: E(RHF) = -0.817160802921 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.2194 KE= 6.701136027830D-01 PE=-1.985460874755D+00 EE= 3.378297391757D-01 Leave Link 502 at Fri Dec 4 13:14:24 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12386828D+02 Leave Link 801 at Fri Dec 4 13:14:25 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 5.246977134126588 Root 2 : 10.979554748371980 Root 3 : 12.006366792699600 Root 4 : 14.841595505828430 Root 5 : 15.925077888136870 Root 6 : 15.925077888136920 Root 7 : 16.283037197259060 Root 8 : 16.283037197259110 Root 9 : 18.569906221437680 Root 10 : 33.091000832690060 Root 11 : 33.532329382506230 Root 12 : 48.679529563168270 Root 13 : 50.366540594922630 Root 14 : 50.366540594922630 Root 15 : 51.143847378586900 Root 16 : 51.143847378587390 Root 17 : 53.633955043639030 Root 18 : 56.385906953232050 Root 19 : 56.385906953232070 Root 20 : 56.398834693942090 Root 21 : 56.398834693942230 Root 22 : 56.410756373579490 Root 23 : 56.410756373579500 Root 24 : 56.413057466556480 Root 25 : 56.413057466556570 Root 26 : 56.461313589835650 Root 27 : 57.472133219908950 Root 28 : 82.423991048365550 Root 29 : 83.748838524891140 Root 30 : 118.126755684416300 Root 31 : 119.359306738785500 Root 32 : 119.359306738790100 Root 33 : 120.141847410043700 Root 34 : 120.141847410049200 Root 35 : 123.347536347246400 Root 36 : 162.564723843613700 Root 37 : 162.564723843613800 Root 38 : 162.565483736701700 Root 39 : 162.565483736701700 Root 40 : 162.566693986342700 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.428991479292582 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.428991479292582 Root 7 not converged, maximum delta is 0.503420555685525 Root 8 not converged, maximum delta is 0.503420555685526 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.246942490099817 Change is -0.000034644026771 Root 2 : 10.979507665966840 Change is -0.000047082405138 Root 3 : 12.006314088576500 Change is -0.000052704123093 Root 4 : 14.841588512808890 Change is -0.000006993019544 Root 5 : 15.925071763570190 Change is -0.000006124566730 Root 6 : 15.925071763570260 Change is -0.000006124566609 Root 7 : 16.283029444666910 Change is -0.000007752592143 Root 8 : 16.283029444667080 Change is -0.000007752592025 Root 9 : 18.569892331348600 Change is -0.000013890089073 Root 10 : 33.090884467421550 Change is -0.000116365268502 Root 11 : 33.532205693642740 Change is -0.000123688863500 Root 12 : 48.679467820969120 Change is -0.000061742199148 Root 13 : 50.366476754367670 Change is -0.000063840554971 Root 14 : 50.366476754367720 Change is -0.000063840554905 Root 15 : 51.143783458719700 Change is -0.000063919867195 Root 16 : 51.143783458719770 Change is -0.000063919867624 Root 17 : 53.633871127936200 Change is -0.000083915702835 Root 18 : 56.385781311232000 Change is -0.000125642000048 Root 19 : 56.385781311232190 Change is -0.000125641999879 Root 20 : 56.398701484444590 Change is -0.000133209497487 Root 21 : 56.398701484444800 Change is -0.000133209497426 Root 22 : 56.410619002632290 Change is -0.000137370947211 Root 23 : 56.410619002632320 Change is -0.000137370947175 Root 24 : 56.412921484647060 Change is -0.000135981909428 Root 25 : 56.412921484647090 Change is -0.000135981909476 Root 26 : 56.461190468890220 Change is -0.000123120945437 Root 27 : 57.472009821381340 Change is -0.000123398527605 Root 28 : 82.423330042459530 Change is -0.000661005906028 Root 29 : 83.748180394296550 Change is -0.000658130594588 Root 30 : 118.126324538276300 Change is -0.000431146140035 Root 31 : 119.358871538486900 Change is -0.000435200298617 Root 32 : 119.358871538491400 Change is -0.000435200298641 Root 33 : 120.141408209996200 Change is -0.000439200047502 Root 34 : 120.141408210001700 Change is -0.000439200047502 Root 35 : 123.347103449661700 Change is -0.000432897584698 Root 36 : 162.564723249700100 Change is -0.000000593913601 Root 37 : 162.564723249700200 Change is -0.000000593913625 Root 38 : 162.565483317065700 Change is -0.000000419636020 Root 39 : 162.565483317065800 Change is -0.000000419635851 Root 40 : 162.566693508815400 Change is -0.000000477527295 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.3808 19.1914 2.4670 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2406 0.0579 0.0170 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.4187 -0.5015 0.0000 2.2642 0.8834 6 0.5015 1.4187 0.0000 2.2642 0.8834 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.9789 0.9582 0.4360 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1176 0.0138 0.0478 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1798 0.0323 0.0489 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5451 0.1927 0.0000 0.3342 0.3807 6 -0.1927 -0.5451 0.0000 0.3342 0.3807 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4810 0.2313 0.2260 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 -0.6007 -1.6995 0.0000 6 1.6995 -0.6007 0.0000 7 -0.5297 1.6098 0.0000 8 -1.6098 -0.5297 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.7333 0.0000 0.0000 0.0000 2 -0.7254 -0.7254 0.2489 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.1213 0.0000 0.0000 0.0000 4 0.2601 0.2601 3.4438 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.6995 0.6007 6 0.0000 0.0000 0.0000 0.0000 -0.6007 -1.6995 7 0.0000 0.0000 0.0000 0.0000 1.7689 0.5821 8 0.0000 0.0000 0.0000 0.0000 -0.5821 1.7689 9 0.0000 0.0000 -2.9994 0.0000 0.0000 0.0000 10 0.0732 0.0732 0.3323 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 602.6646 -602.6659 0.0000 -0.0004 6 -602.6659 602.6646 0.0000 -0.0004 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.5152 0.5152 0.3434 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0433 -0.0433 -0.0288 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.7733 -0.0966 0.0000 0.8699 0.5799 6 -0.0966 -0.7733 0.0000 0.8699 0.5799 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4708 0.4708 0.3139 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.2469 eV 236.30 nm f=2.4670 =0.000 1 -> 2 0.69454 1 -> 4 -0.12723 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 10.9795 eV 112.92 nm f=0.0000 =0.000 1 -> 3 0.70486 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 12.0063 eV 103.27 nm f=0.0170 =0.000 1 -> 2 0.12595 1 -> 4 0.69497 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.8416 eV 83.54 nm f=0.0000 =0.000 1 -> 5 0.70488 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9251 eV 77.85 nm f=0.8834 =0.000 1 -> 6 0.55023 1 -> 7 -0.44408 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9251 eV 77.85 nm f=0.8834 =0.000 1 -> 6 0.44408 1 -> 7 0.55023 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.2830 eV 76.14 nm f=0.0000 =0.000 1 -> 8 0.65817 1 -> 9 -0.25839 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.2830 eV 76.14 nm f=0.0000 =0.000 1 -> 8 0.25839 1 -> 9 0.65817 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 18.5699 eV 66.77 nm f=0.4360 =0.000 1 -> 10 0.70549 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.0909 eV 37.47 nm f=0.0000 =0.000 1 -> 11 0.70701 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.398906878057 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:14:28 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12386828D+02 Leave Link 801 at Fri Dec 4 13:14:28 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276615 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2573309387D+00 E2= -0.1128283718D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1121307691D+01 E2 = -0.1128283718D+00 EUMP2 = -0.92998917471951D+00 Leave Link 804 at Fri Dec 4 13:14:29 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.29034231D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.6085861D-01 conv= 1.00D-06. RLE energy= -0.1623360357 E3= -0.63976845D-01 EUMP3= -0.99396601958D+00 E4(DQ)= -0.31255921D-01 UMP4(DQ)= -0.10252219401D+01 E4(SDQ)= -0.43428000D-01 UMP4(SDQ)= -0.10373940195D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.14724130 E(Corr)= -0.96440210021 NORM(A)= 0.13189545D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.9851055D-02 conv= 1.00D-06. RLE energy= -0.2002824818 DE(Corr)= -0.18372635 E(CORR)= -1.0008871495 Delta=-3.65D-02 NORM(A)= 0.14576498D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0186232D-01 conv= 1.00D-06. RLE energy= -0.1698357556 DE(Corr)= -0.18175689 E(CORR)= -0.99891769563 Delta= 1.97D-03 NORM(A)= 0.13343644D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.5921390D-02 conv= 1.00D-06. RLE energy= -0.1876075724 DE(Corr)= -0.18201883 E(CORR)= -0.99917963587 Delta=-2.62D-04 NORM(A)= 0.14054238D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.3454171D-02 conv= 1.00D-06. RLE energy= -0.1828793475 DE(Corr)= -0.18353071 E(CORR)= -1.0006915094 Delta=-1.51D-03 NORM(A)= 0.13854119D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7625075D-03 conv= 1.00D-06. RLE energy= -0.1832280581 DE(Corr)= -0.18317240 E(CORR)= -1.0003332023 Delta= 3.58D-04 NORM(A)= 0.13869024D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.0783179D-05 conv= 1.00D-06. RLE energy= -0.1832133989 DE(Corr)= -0.18322522 E(CORR)= -1.0003860204 Delta=-5.28D-05 NORM(A)= 0.13868452D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.3178398D-05 conv= 1.00D-06. RLE energy= -0.1832298856 DE(Corr)= -0.18322665 E(CORR)= -1.0003874498 Delta=-1.43D-06 NORM(A)= 0.13869119D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4866486D-05 conv= 1.00D-06. RLE energy= -0.1832265842 DE(Corr)= -0.18322709 E(CORR)= -1.0003878927 Delta=-4.43D-07 NORM(A)= 0.13868988D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.7619178D-06 conv= 1.00D-06. RLE energy= -0.1832270908 DE(Corr)= -0.18322708 E(CORR)= -1.0003878847 Delta= 8.00D-09 NORM(A)= 0.13869009D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.0481606D-08 conv= 1.00D-06. RLE energy= -0.1832271148 DE(Corr)= -0.18322710 E(CORR)= -1.0003879022 Delta=-1.75D-08 NORM(A)= 0.13869010D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0810865D-07 conv= 1.00D-06. RLE energy= -0.1832270988 DE(Corr)= -0.18322710 E(CORR)= -1.0003878991 Delta= 3.13D-09 NORM(A)= 0.13869009D+01 CI/CC converged in 12 iterations to DelEn= 3.13D-09 Conv= 1.00D-08 ErrA1= 1.08D-07 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.163044D+00 ABAB 1 1 2 2 -0.904929D+00 ABAB 1 1 2 4 -0.146850D+00 ABAB 1 1 4 2 -0.146850D+00 Largest amplitude= 9.05D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.403059575521 Root 2 = 15.607365231540 Root 3 = 17.145138109361 Root 4 = 19.585519560446 Root 5 = 20.719299010002 Root 6 = 20.719299010002 Root 7 = 21.102721355616 Root 8 = 21.102721355616 Root 9 = 23.449935284447 Root 10 = 38.113886273867 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.12D-01 Max= 7.82D-02 Root I= 2 Norm= 4.71D-01 Max= 1.93D-01 Root I= 3 Norm= 4.84D-01 Max= 1.34D-01 Root I= 4 Norm= 3.39D-01 Max= 1.50D-01 Root I= 5 Norm= 3.63D-01 Max= 1.75D-01 Root I= 6 Norm= 3.63D-01 Max= 1.74D-01 Root I= 7 Norm= 3.81D-01 Max= 1.73D-01 Root I= 8 Norm= 3.81D-01 Max= 1.82D-01 Root I= 9 Norm= 4.06D-01 Max= 1.56D-01 Root I= 10 Norm= 5.74D-01 Max= 2.05D-01 Root I= 11 Norm= 8.44D-01 Max= 7.04D-01 Root I= 12 Norm= 8.44D-01 Max= 6.81D-01 Root I= 13 Norm= 8.80D-01 Max= 7.93D-01 Root I= 14 Norm= 8.80D-01 Max= 7.52D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 8.987247189549 Root 2 = 12.014052568304 Root 3 = 13.224263426749 Root 4 = 13.641616090262 Root 5 = 16.448120299584 Root 6 = 16.448120299584 Root 7 = 16.643062573857 Root 8 = 16.643062573857 Root 9 = 16.704121833198 Root 10 = 17.281337819985 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.51D-01 Max= 4.46D-02 Root I= 2 Norm= 3.78D-01 Max= 1.22D-01 Root I= 3 Norm= 1.66D-01 Max= 6.67D-02 Root I= 4 Norm= 2.61D-01 Max= 8.79D-02 Root I= 5 Norm= 1.12D-01 Max= 4.40D-02 Root I= 6 Norm= 1.12D-01 Max= 4.89D-02 Root I= 7 Norm= 1.06D-01 Max= 5.31D-02 Root I= 8 Norm= 1.06D-01 Max= 4.25D-02 Root I= 9 Norm= 2.11D-01 Max= 4.83D-02 Root I= 10 Norm= 2.46D-01 Max= 7.92D-02 Root I= 11 Norm= 7.15D-01 Max= 4.07D-01 Root I= 12 Norm= 7.15D-01 Max= 3.49D-01 Root I= 13 Norm= 6.88D-01 Max= 4.20D-01 Root I= 14 Norm= 6.88D-01 Max= 4.07D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 8.888373853663 Root 2 = 9.777116807086 Root 3 = 12.989965779902 Root 4 = 13.117147133827 Root 5 = 16.165334860550 Root 6 = 16.249529735212 Root 7 = 16.249529735212 Root 8 = 16.417569789182 Root 9 = 16.427532304695 Root 10 = 16.427532304695 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.66D-02 Max= 6.16D-03 Root I= 2 Norm= 2.50D-01 Max= 4.39D-02 Root I= 3 Norm= 3.50D-02 Max= 7.51D-03 Root I= 4 Norm= 5.38D-02 Max= 1.07D-02 Root I= 5 Norm= 4.39D-02 Max= 7.76D-03 Root I= 6 Norm= 2.25D-02 Max= 5.50D-03 Root I= 7 Norm= 2.25D-02 Max= 5.57D-03 Root I= 8 Norm= 8.42D-02 Max= 1.42D-02 Root I= 9 Norm= 2.40D-02 Max= 5.75D-03 Root I= 10 Norm= 2.40D-02 Max= 5.77D-03 Root I= 11 Norm= 6.18D-01 Max= 3.23D-01 Root I= 12 Norm= 6.18D-01 Max= 3.28D-01 Root I= 13 Norm= 6.31D-01 Max= 3.41D-01 Root I= 14 Norm= 6.31D-01 Max= 3.61D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 8.888229355724 Root 2 = 8.932686757289 Root 3 = 12.981860948645 Root 4 = 13.053482328389 Root 5 = 16.140940107711 Root 6 = 16.228141744662 Root 7 = 16.228141744662 Root 8 = 16.335743421487 Root 9 = 16.406606238566 Root 10 = 16.406606238566 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.72D-03 Max= 9.79D-04 Root I= 2 Norm= 3.65D-02 Max= 5.19D-03 Root I= 3 Norm= 4.87D-03 Max= 1.30D-03 Root I= 4 Norm= 1.33D-02 Max= 2.97D-03 Root I= 5 Norm= 8.29D-03 Max= 1.73D-03 Root I= 6 Norm= 5.09D-03 Max= 1.04D-03 Root I= 7 Norm= 5.09D-03 Max= 1.03D-03 Root I= 8 Norm= 1.97D-02 Max= 4.23D-03 Root I= 9 Norm= 5.39D-03 Max= 1.29D-03 Root I= 10 Norm= 5.39D-03 Max= 1.25D-03 Root I= 11 Norm= 6.17D-01 Max= 3.47D-01 Root I= 12 Norm= 6.17D-01 Max= 3.49D-01 Root I= 13 Norm= 6.24D-01 Max= 3.68D-01 Root I= 14 Norm= 6.24D-01 Max= 3.75D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 8.888366487900 Root 2 = 8.917061301890 Root 3 = 12.980366378288 Root 4 = 13.042237413167 Root 5 = 16.134590261520 Root 6 = 16.226138298836 Root 7 = 16.226138298836 Root 8 = 16.318165739711 Root 9 = 16.404326640242 Root 10 = 16.404326640242 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.50D-04 Max= 7.95D-05 Root I= 2 Norm= 3.42D-03 Max= 5.33D-04 Root I= 3 Norm= 6.85D-04 Max= 1.26D-04 Root I= 4 Norm= 2.85D-03 Max= 6.66D-04 Root I= 5 Norm= 2.09D-03 Max= 3.18D-04 Root I= 6 Norm= 9.13D-04 Max= 1.56D-04 Root I= 7 Norm= 9.13D-04 Max= 1.60D-04 Root I= 8 Norm= 5.70D-03 Max= 8.95D-04 Root I= 9 Norm= 9.19D-04 Max= 1.55D-04 Root I= 10 Norm= 9.19D-04 Max= 1.65D-04 Root I= 11 Norm= 6.72D-01 Max= 3.24D-01 Root I= 12 Norm= 6.72D-01 Max= 3.82D-01 Root I= 13 Norm= 6.33D-01 Max= 3.78D-01 Root I= 14 Norm= 6.33D-01 Max= 3.47D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 8.888353049460 Root 2 = 8.917179303681 Root 3 = 12.980144118129 Root 4 = 13.040835187135 Root 5 = 16.133914046949 Root 6 = 16.226053528266 Root 7 = 16.226053528266 Root 8 = 16.314214243968 Root 9 = 16.404256426144 Root 10 = 16.404256426144 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.49D-05 Max= 8.70D-06 Root I= 2 Norm= 5.02D-04 Max= 9.35D-05 Root I= 3 Norm= 9.24D-05 Max= 1.48D-05 Root I= 4 Norm= 4.70D-04 Max= 1.10D-04 Root I= 5 Norm= 3.43D-04 Max= 5.55D-05 Root I= 6 Norm= 9.15D-05 Max= 1.83D-05 Root I= 7 Norm= 9.15D-05 Max= 1.44D-05 Root I= 8 Norm= 1.08D-03 Max= 2.20D-04 Root I= 9 Norm= 9.27D-05 Max= 1.99D-05 Root I= 10 Norm= 9.27D-05 Max= 1.98D-05 Root I= 11 Norm= 6.26D-01 Max= 3.63D-01 Root I= 12 Norm= 6.26D-01 Max= 3.43D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 8.888352043252 Root 2 = 8.917179253290 Root 3 = 12.980122114142 Root 4 = 13.040792833426 Root 5 = 16.133881153553 Root 6 = 16.226079993599 Root 7 = 16.226079993599 Root 8 = 16.314045830529 Root 9 = 16.404298882531 Root 10 = 16.404298882531 Norms of the Right Residuals Root I= 1 Norm= 5.67D-06 Max= 1.09D-06 Root I= 2 Norm= 8.08D-05 Max= 1.55D-05 Root I= 3 Norm= 9.61D-06 Max= 2.05D-06 Root I= 4 Norm= 7.22D-05 Max= 1.66D-05 Root I= 5 Norm= 3.95D-05 Max= 5.63D-06 Root I= 6 Norm= 2.26D-05 Max= 3.44D-06 Root I= 7 Norm= 2.26D-05 Max= 4.07D-06 Root I= 8 Norm= 1.95D-04 Max= 3.90D-05 Root I= 9 Norm= 1.85D-05 Max= 3.26D-06 Root I= 10 Norm= 1.75D-05 Max= 3.32D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 101, NOld= 92, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 8.888352048881 Root 2 = 8.917180153422 Root 3 = 12.980122664117 Root 4 = 13.040805593574 Root 5 = 16.133872554052 Root 6 = 16.226083470050 Root 7 = 16.226083470050 Root 8 = 16.314045446284 Root 9 = 16.404297009999 Root 10 = 16.404297009999 Norms of the Right Residuals Root I= 1 Norm= 2.76D-06 Max= 5.19D-07 Root I= 2 Norm= 5.84D-06 Max= 7.78D-07 Root I= 3 Norm= 1.19D-06 Max= 2.67D-07 Root I= 4 Norm= 8.87D-06 Max= 2.30D-06 Root I= 5 Norm= 4.72D-06 Max= 9.51D-07 Root I= 6 Norm= 3.32D-06 Max= 6.76D-07 Root I= 7 Norm= 3.38D-06 Max= 7.43D-07 Root I= 8 Norm= 2.35D-05 Max= 6.39D-06 Root I= 9 Norm= 2.24D-06 Max= 4.32D-07 Root I= 10 Norm= 2.24D-06 Max= 4.33D-07 New vectors created: 7 Right Eigenvector. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 101, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 8.888352049486 Root 2 = 8.917180149078 Root 3 = 12.980122690779 Root 4 = 13.040806564072 Root 5 = 16.133872090360 Root 6 = 16.226083204173 Root 7 = 16.226083204173 Root 8 = 16.314045164773 Root 9 = 16.404296725923 Root 10 = 16.404296725923 Norms of the Right Residuals Root I= 1 Norm= 2.76D-06 Max= 5.36D-07 Root I= 2 Norm= 5.15D-06 Max= 7.93D-07 Root I= 3 Norm= 1.16D-06 Max= 2.43D-07 Root I= 4 Norm= 8.71D-07 Max= 2.02D-07 Root I= 5 Norm= 4.37D-07 Max= 9.06D-08 Root I= 6 Norm= 4.45D-07 Max= 6.94D-08 Root I= 7 Norm= 4.42D-07 Max= 6.95D-08 Root I= 8 Norm= 2.88D-06 Max= 5.90D-07 Root I= 9 Norm= 4.48D-07 Max= 9.84D-08 Root I= 10 Norm= 4.60D-07 Max= 7.82D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 108, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 8.888352049486 Root 2 = 8.917180149078 Root 3 = 12.980122690780 Root 4 = 13.040806564072 Root 5 = 16.133872090361 Root 6 = 16.226083220154 Root 7 = 16.226083220154 Root 8 = 16.314045164773 Root 9 = 16.404296742122 Root 10 = 16.404296742122 Norms of the Right Residuals Root I= 1 Norm= 2.76D-06 Max= 5.36D-07 Root I= 2 Norm= 5.15D-06 Max= 7.93D-07 Root I= 3 Norm= 1.16D-06 Max= 2.43D-07 Root I= 4 Norm= 8.71D-07 Max= 2.02D-07 Root I= 5 Norm= 4.37D-07 Max= 9.06D-08 Root I= 6 Norm= 2.08D-07 Max= 2.45D-08 Root I= 7 Norm= 1.97D-07 Max= 3.07D-08 Root I= 8 Norm= 2.88D-06 Max= 5.90D-07 Root I= 9 Norm= 2.67D-07 Max= 4.17D-08 Root I= 10 Norm= 2.14D-07 Max= 3.50D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 112, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.888352049486 Root 2 = 8.917180149078 Root 3 = 12.980122690780 Root 4 = 13.040806564072 Root 5 = 16.133872090361 Root 6 = 16.226083208520 Root 7 = 16.226083214885 Root 8 = 16.314045164773 Root 9 = 16.404296735776 Root 10 = 16.404296740118 Norms of the Right Residuals Root I= 1 Norm= 2.76D-06 Max= 5.36D-07 Root I= 2 Norm= 5.15D-06 Max= 7.93D-07 Root I= 3 Norm= 1.16D-06 Max= 2.43D-07 Root I= 4 Norm= 8.71D-07 Max= 2.02D-07 Root I= 5 Norm= 4.37D-07 Max= 9.06D-08 Root I= 6 Norm= 1.44D-07 Max= 2.39D-08 Root I= 7 Norm= 1.68D-07 Max= 2.97D-08 Root I= 8 Norm= 2.88D-06 Max= 5.90D-07 Root I= 9 Norm= 1.28D-07 Max= 1.99D-08 Root I= 10 Norm= 1.35D-07 Max= 2.00D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 116, NNew= 2 Right eigenvalues (eV) at iteration 12 Root 1 = 8.888352049486 Root 2 = 8.917180149078 Root 3 = 12.980122690780 Root 4 = 13.040806564072 Root 5 = 16.133872090360 Root 6 = 16.226083208531 Root 7 = 16.226083210870 Root 8 = 16.314045164773 Root 9 = 16.404296735760 Root 10 = 16.404296735760 Norms of the Right Residuals Root I= 1 Norm= 2.76D-06 Max= 5.36D-07 Root I= 2 Norm= 5.15D-06 Max= 7.93D-07 Root I= 3 Norm= 1.16D-06 Max= 2.43D-07 Root I= 4 Norm= 8.71D-07 Max= 2.02D-07 Root I= 5 Norm= 4.37D-07 Max= 9.06D-08 Root I= 6 Norm= 1.41D-07 Max= 2.29D-08 Root I= 7 Norm= 1.50D-07 Max= 2.30D-08 Root I= 8 Norm= 2.88D-06 Max= 5.90D-07 Root I= 9 Norm= 1.36D-07 Max= 2.42D-08 Root I= 10 Norm= 1.25D-07 Max= 1.90D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 118, NNew= 1 Right eigenvalues (eV) at iteration 13 Root 1 = 8.888352049486 Root 2 = 8.917180149078 Root 3 = 12.980122690780 Root 4 = 13.040806564072 Root 5 = 16.133872090361 Root 6 = 16.226083208420 Root 7 = 16.226083210092 Root 8 = 16.314045164773 Root 9 = 16.404296735760 Root 10 = 16.404296735760 Norms of the Right Residuals Root I= 1 Norm= 2.76D-06 Max= 5.36D-07 Root I= 2 Norm= 5.15D-06 Max= 7.93D-07 Root I= 3 Norm= 1.16D-06 Max= 2.43D-07 Root I= 4 Norm= 8.71D-07 Max= 2.02D-07 Root I= 5 Norm= 4.37D-07 Max= 9.06D-08 Root I= 6 Norm= 1.42D-07 Max= 2.48D-08 Root I= 7 Norm= 1.46D-07 Max= 1.99D-08 Root I= 8 Norm= 2.88D-06 Max= 5.90D-07 Root I= 9 Norm= 1.46D-07 Max= 2.85D-08 Root I= 10 Norm= 1.27D-07 Max= 1.93D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 119, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 8.888352049486 Root 2 = 8.917180149078 Root 3 = 12.980122690780 Root 4 = 13.040806564072 Root 5 = 16.133872090361 Root 6 = 16.226083208481 Root 7 = 16.226083209695 Root 8 = 16.314045164773 Root 9 = 16.404296735760 Root 10 = 16.404296735760 Norms of the Right Residuals Root I= 1 Norm= 2.76D-06 Max= 5.36D-07 Root I= 2 Norm= 5.15D-06 Max= 7.93D-07 Root I= 3 Norm= 1.16D-06 Max= 2.43D-07 Root I= 4 Norm= 8.71D-07 Max= 2.02D-07 Root I= 5 Norm= 4.37D-07 Max= 9.06D-08 Root I= 6 Norm= 1.42D-07 Max= 2.40D-08 Root I= 7 Norm= 1.39D-07 Max= 1.77D-08 Root I= 8 Norm= 2.88D-06 Max= 5.90D-07 Root I= 9 Norm= 1.67D-07 Max= 2.51D-08 Root I= 10 Norm= 1.55D-07 Max= 2.85D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 120, NNew= 1 Right eigenvalues (eV) at iteration 15 Root 1 = 8.888352049486 Root 2 = 8.917180149078 Root 3 = 12.980122690780 Root 4 = 13.040806564072 Root 5 = 16.133872090360 Root 6 = 16.226083208481 Root 7 = 16.226083209695 Root 8 = 16.314045164773 Root 9 = 16.404296735542 Root 10 = 16.404296736218 Norms of the Right Residuals Root I= 1 Norm= 2.76D-06 Max= 5.36D-07 Root I= 2 Norm= 5.15D-06 Max= 7.93D-07 Root I= 3 Norm= 1.16D-06 Max= 2.43D-07 Root I= 4 Norm= 8.71D-07 Max= 2.02D-07 Root I= 5 Norm= 4.37D-07 Max= 9.06D-08 Root I= 6 Norm= 1.42D-07 Max= 2.40D-08 Root I= 7 Norm= 1.39D-07 Max= 1.77D-08 Root I= 8 Norm= 2.88D-06 Max= 5.90D-07 Root I= 9 Norm= 1.63D-07 Max= 2.62D-08 Root I= 10 Norm= 1.46D-07 Max= 2.70D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.326640941712 8.888352049486 139.490635442567 2 0.327700354925 8.917180149078 139.039680111002 3 0.477010752460 12.980122690780 95.518502016989 4 0.479240843866 13.040806564072 95.074017801618 5 0.592908915367 16.133872090360 76.847136786263 6 0.596297611752 16.226083208481 76.410422619548 7 0.596297611797 16.226083209695 76.410422613833 8 0.599530154307 16.314045164773 75.998433429447 9 0.602846838648 16.404296735542 75.580312610031 10 0.602846838673 16.404296736218 75.580312606918 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.8884 eV 139.49 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.639028 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.639028 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.275301 1 1 1 1 3 1 2 1 -0.275301 ---------------------------------------------- Excited State 2: Singlet-A 8.9172 eV 139.04 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.224232 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.224232 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.936077 ---------------------------------------------- Excited State 3: Singlet-A 12.9801 eV 95.52 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.518893 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.518893 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.442571 1 1 1 1 2 1 5 1 -0.120928 1 1 1 1 3 1 2 1 0.442571 1 1 1 1 5 1 2 1 -0.120928 ---------------------------------------------- Excited State 4: Singlet-A 13.0408 eV 95.07 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.468424 1 1 5 1 -0.101098 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.468424 1 1 5 1 -0.101098 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.272863 1 1 1 1 2 1 4 1 -0.459508 1 1 1 1 4 1 2 1 -0.459508 1 1 1 1 4 1 4 1 -0.168810 ---------------------------------------------- Excited State 5: Singlet-A 16.1339 eV 76.85 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.119731 1 1 4 1 0.134166 1 1 10 1 -0.373010 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.119731 1 1 4 1 0.134166 1 1 10 1 -0.373010 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.234525 1 1 1 1 2 1 5 1 0.513382 1 1 1 1 3 1 2 1 0.234525 1 1 1 1 5 1 2 1 0.513382 ---------------------------------------------- Excited State 6: Singlet-A 16.2261 eV 76.41 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.448530 1 1 9 1 -0.210270 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.448530 1 1 9 1 -0.210270 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.349063 1 1 1 1 2 1 7 1 0.353055 1 1 1 1 6 1 2 1 0.349063 1 1 1 1 7 1 2 1 0.353055 ---------------------------------------------- Excited State 7: Singlet-A 16.2261 eV 76.41 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.278231 1 1 9 1 0.409854 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.278231 1 1 9 1 0.409854 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.403585 1 1 1 1 2 1 7 1 -0.289157 1 1 1 1 6 1 2 1 0.403585 1 1 1 1 7 1 2 1 -0.289157 ---------------------------------------------- Excited State 8: Singlet-A 16.3140 eV 76.00 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.209836 1 1 5 1 -0.527304 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.209836 1 1 5 1 -0.527304 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.195451 1 1 1 1 2 1 4 1 -0.176314 1 1 1 1 2 1 10 1 0.346626 1 1 1 1 4 1 2 1 -0.176314 1 1 1 1 10 1 2 1 0.346626 ---------------------------------------------- Excited State 9: Singlet-A 16.4043 eV 75.58 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.500846 1 1 7 1 0.141599 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.500846 1 1 7 1 0.141599 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.468706 1 1 1 1 8 1 2 1 -0.468706 ---------------------------------------------- Excited State 10: Singlet-A 16.4043 eV 75.58 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.296632 1 1 7 1 0.427675 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.296632 1 1 7 1 0.427675 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.384870 1 1 1 1 2 1 9 1 -0.269953 1 1 1 1 8 1 2 1 -0.384870 1 1 1 1 9 1 2 1 -0.269953 Total Energy, E(EOM-CCSD) = -0.397541060418 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:15:44 2020, MaxMem= 33554432 cpu: 8.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 57 6.330583 Leave Link 108 at Fri Dec 4 13:15:44 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.350000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.350000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 89.3660237 89.3660237 Leave Link 202 at Fri Dec 4 13:15:44 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1579633458 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:15:44 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:15:44 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:15:45 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:15:45 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.941736079576496 Leave Link 401 at Fri Dec 4 13:15:45 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071410. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.814774929434137 DIIS: error= 2.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.814774929434137 IErMin= 1 ErrMin= 2.10D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-07 BMatP= 5.18D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.205 Goal= None Shift= 0.000 RMSDP=3.85D-05 MaxDP=8.23D-04 OVMax= 9.61D-04 Cycle 2 Pass 1 IDiag 1: E=-0.814776429150651 Delta-E= -0.000001499717 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.814776429150651 IErMin= 2 ErrMin= 2.99D-05 ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 5.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D+00 0.119D+01 Coeff: -0.186D+00 0.119D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=2.28D-04 DE=-1.50D-06 OVMax= 2.48D-04 Cycle 3 Pass 1 IDiag 1: E=-0.814776500543851 Delta-E= -0.000000071393 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.814776500543851 IErMin= 3 ErrMin= 3.36D-06 ErrMax= 3.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-01-0.213D+00 0.119D+01 Coeff: 0.257D-01-0.213D+00 0.119D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.43D-05 DE=-7.14D-08 OVMax= 2.38D-05 Cycle 4 Pass 1 IDiag 1: E=-0.814776501140408 Delta-E= -0.000000000597 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.814776501140408 IErMin= 4 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-13 BMatP= 1.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02 0.287D-01-0.181D+00 0.116D+01 Coeff: -0.328D-02 0.287D-01-0.181D+00 0.116D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=8.79D-07 DE=-5.97D-10 OVMax= 1.08D-06 Cycle 5 Pass 1 IDiag 1: E=-0.814776501141948 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.814776501141948 IErMin= 5 ErrMin= 2.05D-08 ErrMax= 2.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-15 BMatP= 4.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-03-0.406D-02 0.259D-01-0.219D+00 0.120D+01 Coeff: 0.458D-03-0.406D-02 0.259D-01-0.219D+00 0.120D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=8.51D-08 DE=-1.54D-12 OVMax= 1.22D-07 SCF Done: E(RHF) = -0.814776501142 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.2130 KE= 6.717287614071D-01 PE=-1.980826749166D+00 EE= 3.363581407689D-01 Leave Link 502 at Fri Dec 4 13:15:46 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12382832D+02 Leave Link 801 at Fri Dec 4 13:15:46 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 5.234379331431280 Root 2 : 10.915959269105670 Root 3 : 11.990943204136850 Root 4 : 14.943447387241450 Root 5 : 15.932057559501120 Root 6 : 15.932057559501200 Root 7 : 16.237237738003220 Root 8 : 16.237237738003290 Root 9 : 18.361346168688230 Root 10 : 33.150890484666080 Root 11 : 33.458882480119210 Root 12 : 48.721453513155670 Root 13 : 50.391292427774410 Root 14 : 50.391292427774970 Root 15 : 51.085360260215560 Root 16 : 51.085360260216280 Root 17 : 53.578667253324080 Root 18 : 56.371476407707070 Root 19 : 56.371476407707400 Root 20 : 56.377248451218470 Root 21 : 56.377248451218500 Root 22 : 56.393832615572930 Root 23 : 56.393832615572930 Root 24 : 56.396259137676080 Root 25 : 56.396259137676240 Root 26 : 56.438764836984600 Root 27 : 57.211549587244010 Root 28 : 82.497202145233660 Root 29 : 83.649913993231180 Root 30 : 118.052151981999400 Root 31 : 119.379356523335100 Root 32 : 119.379356523338600 Root 33 : 120.085292775788600 Root 34 : 120.085292775794500 Root 35 : 123.161476084864000 Root 36 : 162.549821386802400 Root 37 : 162.549821386802800 Root 38 : 162.550505705106700 Root 39 : 162.550505705107100 Root 40 : 162.551006518181100 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.081451788667326 Root 6 not converged, maximum delta is 0.081451788667326 Root 7 not converged, maximum delta is 0.035082615891554 Root 8 not converged, maximum delta is 0.035082615891554 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.234344902740633 Change is -0.000034428690647 Root 2 : 10.915912463476450 Change is -0.000046805629223 Root 3 : 11.990890324879650 Change is -0.000052879257206 Root 4 : 14.943440485664390 Change is -0.000006901577060 Root 5 : 15.932051480105330 Change is -0.000006079395790 Root 6 : 15.932051480105570 Change is -0.000006079395627 Root 7 : 16.237230041701190 Change is -0.000007696302032 Root 8 : 16.237230041701300 Change is -0.000007696301993 Root 9 : 18.361332151556480 Change is -0.000014017131746 Root 10 : 33.150773561199190 Change is -0.000116923466893 Root 11 : 33.458758728093980 Change is -0.000123752025232 Root 12 : 48.721391435098860 Change is -0.000062078056817 Root 13 : 50.391228453103480 Change is -0.000063974670925 Root 14 : 50.391228453103860 Change is -0.000063974671106 Root 15 : 51.085296332514150 Change is -0.000063927701411 Root 16 : 51.085296332514790 Change is -0.000063927701484 Root 17 : 53.578586597153110 Change is -0.000080656170962 Root 18 : 56.371349740284070 Change is -0.000126667422996 Root 19 : 56.371349740284360 Change is -0.000126667423044 Root 20 : 56.377114711777140 Change is -0.000133739441334 Root 21 : 56.377114711777150 Change is -0.000133739441346 Root 22 : 56.393695074457940 Change is -0.000137541114988 Root 23 : 56.393695074457940 Change is -0.000137541114988 Root 24 : 56.396122894681400 Change is -0.000136242994690 Root 25 : 56.396122894681400 Change is -0.000136242994847 Root 26 : 56.438640871814820 Change is -0.000123965169785 Root 27 : 57.211423282903390 Change is -0.000126304340618 Root 28 : 82.496539389035480 Change is -0.000662756198187 Root 29 : 83.649253143284060 Change is -0.000660849947131 Root 30 : 118.051719698116600 Change is -0.000432283882819 Root 31 : 119.378920087759400 Change is -0.000436435575743 Root 32 : 119.378920087763000 Change is -0.000436435575646 Root 33 : 120.084852478209300 Change is -0.000440297579281 Root 34 : 120.084852478215200 Change is -0.000440297579330 Root 35 : 123.161041688582100 Change is -0.000434396281914 Root 36 : 162.549820848024200 Change is -0.000000538778219 Root 37 : 162.549820848024600 Change is -0.000000538778267 Root 38 : 162.550505316367700 Change is -0.000000388738928 Root 39 : 162.550505316368100 Change is -0.000000388739000 Root 40 : 162.551006087336200 Change is -0.000000430844796 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.4436 19.7459 2.5322 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2543 0.0647 0.0190 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.5039 -0.0071 0.0000 2.2618 0.8828 6 0.0071 1.5039 0.0000 2.2618 0.8828 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 1.0077 1.0155 0.4568 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1125 0.0126 0.0438 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1805 0.0326 0.0493 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5780 0.0027 0.0000 0.3341 0.3804 6 -0.0027 -0.5780 0.0000 0.3341 0.3804 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4840 0.2343 0.2315 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 -0.0087 -1.8294 0.0000 6 1.8294 -0.0087 0.0000 7 0.2076 1.7135 0.0000 8 -1.7135 0.2076 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.7120 0.0000 0.0000 0.0000 2 -0.7208 -0.7208 0.2602 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.1427 0.0000 0.0000 0.0000 4 0.2569 0.2569 3.5087 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.8294 0.0087 6 0.0000 0.0000 0.0000 0.0000 -0.0087 -1.8294 7 0.0000 0.0000 0.0000 0.0000 1.8707 -0.2267 8 0.0000 0.0000 0.0000 0.0000 0.2267 1.8707 9 0.0000 0.0000 -3.0641 0.0000 0.0000 0.0000 10 0.0800 0.0800 0.2846 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 9.1995 -9.1995 0.0000 0.0000 6 -9.1995 9.1995 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.4998 0.4998 0.3332 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0459 -0.0459 -0.0306 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8692 0.0000 0.0000 0.8692 0.5795 6 0.0000 -0.8692 0.0000 0.8692 0.5795 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4878 0.4878 0.3252 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.2343 eV 236.87 nm f=2.5322 =0.000 1 -> 2 0.69422 1 -> 4 -0.12869 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 10.9159 eV 113.58 nm f=0.0000 =0.000 1 -> 3 0.70515 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 11.9909 eV 103.40 nm f=0.0190 =0.000 1 -> 2 0.12732 1 -> 4 0.69469 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 14.9434 eV 82.97 nm f=0.0000 =0.000 1 -> 5 0.70516 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9321 eV 77.82 nm f=0.8828 =0.000 1 -> 6 0.69926 1 -> 7 -0.10485 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9321 eV 77.82 nm f=0.8828 =0.000 1 -> 6 0.10485 1 -> 7 0.69926 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.2372 eV 76.36 nm f=0.0000 =0.000 1 -> 8 0.66242 1 -> 9 -0.24730 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.2372 eV 76.36 nm f=0.0000 =0.000 1 -> 8 0.24730 1 -> 9 0.66242 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 18.3613 eV 67.52 nm f=0.4568 =0.000 1 -> 10 0.70543 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.1508 eV 37.40 nm f=0.0000 =0.000 1 -> 11 0.70702 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.403492063631 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:15:48 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12382832D+02 Leave Link 801 at Fri Dec 4 13:15:48 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33276615 LASXX= 166635 LTotXX= 166635 LenRXX= 166635 LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 NonZer= 333270 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1258089 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2702818129D+00 E2= -0.1158317526D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1127067794D+01 E2 = -0.1158317526D+00 EUMP2 = -0.93060825376797D+00 Leave Link 804 at Fri Dec 4 13:15:48 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.31307216D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.6318383D-01 conv= 1.00D-06. RLE energy= -0.1651183346 E3= -0.66443267D-01 EUMP3= -0.99705152098D+00 E4(DQ)= -0.31731669D-01 UMP4(DQ)= -0.10287831902D+01 E4(SDQ)= -0.44485544D-01 UMP4(SDQ)= -0.10415370651D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15041054 E(Corr)= -0.96518703655 NORM(A)= 0.13269078D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.9922741D-02 conv= 1.00D-06. RLE energy= -0.2027400787 DE(Corr)= -0.18678886 E(CORR)= -1.0015653564 Delta=-3.64D-02 NORM(A)= 0.14633285D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0485845D-01 conv= 1.00D-06. RLE energy= -0.1715979176 DE(Corr)= -0.18358980 E(CORR)= -0.99836629669 Delta= 3.20D-03 NORM(A)= 0.13374906D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.9977280D-02 conv= 1.00D-06. RLE energy= -0.1900673544 DE(Corr)= -0.18460138 E(CORR)= -0.99937788609 Delta=-1.01D-03 NORM(A)= 0.14111376D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4699863D-02 conv= 1.00D-06. RLE energy= -0.1851375839 DE(Corr)= -0.18574115 E(CORR)= -1.0005176481 Delta=-1.14D-03 NORM(A)= 0.13903358D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1040301D-03 conv= 1.00D-06. RLE energy= -0.1855427904 DE(Corr)= -0.18549314 E(CORR)= -1.0002696453 Delta= 2.48D-04 NORM(A)= 0.13920573D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.9647101D-05 conv= 1.00D-06. RLE energy= -0.1855285076 DE(Corr)= -0.18554059 E(CORR)= -1.0003170922 Delta=-4.74D-05 NORM(A)= 0.13920022D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.7217065D-05 conv= 1.00D-06. RLE energy= -0.1855454824 DE(Corr)= -0.18554258 E(CORR)= -1.0003190763 Delta=-1.98D-06 NORM(A)= 0.13920706D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5199937D-05 conv= 1.00D-06. RLE energy= -0.1855421651 DE(Corr)= -0.18554260 E(CORR)= -1.0003190989 Delta=-2.26D-08 NORM(A)= 0.13920575D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8452498D-06 conv= 1.00D-06. RLE energy= -0.1855426701 DE(Corr)= -0.18554268 E(CORR)= -1.0003191796 Delta=-8.08D-08 NORM(A)= 0.13920596D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.1868099D-08 conv= 1.00D-06. RLE energy= -0.1855427005 DE(Corr)= -0.18554269 E(CORR)= -1.0003191865 Delta=-6.86D-09 NORM(A)= 0.13920597D+01 CI/CC converged in 11 iterations to DelEn=-6.86D-09 Conv= 1.00D-08 ErrA1= 8.19D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.164494D+00 ABAB 1 1 2 2 -0.912379D+00 ABAB 1 1 2 4 -0.146801D+00 ABAB 1 1 4 2 -0.146801D+00 Largest amplitude= 9.12D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.447513681221 Root 2 = 15.599877548176 Root 3 = 17.194741704130 Root 4 = 19.752824550568 Root 5 = 20.788692058901 Root 6 = 20.788692058901 Root 7 = 21.117372034499 Root 8 = 21.117372034499 Root 9 = 23.302459142653 Root 10 = 38.237286128020 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.10D-01 Max= 7.74D-02 Root I= 2 Norm= 4.71D-01 Max= 1.93D-01 Root I= 3 Norm= 4.85D-01 Max= 1.34D-01 Root I= 4 Norm= 3.42D-01 Max= 1.51D-01 Root I= 5 Norm= 3.64D-01 Max= 1.75D-01 Root I= 6 Norm= 3.64D-01 Max= 1.75D-01 Root I= 7 Norm= 3.78D-01 Max= 1.61D-01 Root I= 8 Norm= 3.78D-01 Max= 1.39D-01 Root I= 9 Norm= 4.07D-01 Max= 1.56D-01 Root I= 10 Norm= 5.77D-01 Max= 2.06D-01 Root I= 11 Norm= 8.71D-01 Max= 7.27D-01 Root I= 12 Norm= 8.71D-01 Max= 6.47D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 9.043830042101 Root 2 = 12.033162300203 Root 3 = 13.204472909505 Root 4 = 13.524773830236 Root 5 = 16.447873559753 Root 6 = 16.447873559753 Root 7 = 16.682781833561 Root 8 = 16.773017590766 Root 9 = 16.773017590766 Root 10 = 17.397589536652 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.48D-01 Max= 4.45D-02 Root I= 2 Norm= 3.88D-01 Max= 1.25D-01 Root I= 3 Norm= 1.60D-01 Max= 6.64D-02 Root I= 4 Norm= 2.26D-01 Max= 9.06D-02 Root I= 5 Norm= 1.01D-01 Max= 3.31D-02 Root I= 6 Norm= 1.01D-01 Max= 4.00D-02 Root I= 7 Norm= 2.14D-01 Max= 4.95D-02 Root I= 8 Norm= 1.97D-01 Max= 5.33D-02 Root I= 9 Norm= 2.00D-01 Max= 4.93D-02 Root I= 10 Norm= 2.51D-01 Max= 8.46D-02 Root I= 11 Norm= 6.43D-01 Max= 3.68D-01 Root I= 12 Norm= 6.43D-01 Max= 3.74D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 8.945832722225 Root 2 = 9.870821331980 Root 3 = 12.982869591131 Root 4 = 13.092273505243 Root 5 = 16.141257236326 Root 6 = 16.251566530624 Root 7 = 16.251566530624 Root 8 = 16.416284414262 Root 9 = 16.440239371354 Root 10 = 16.440239371363 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 2.62D-02 Max= 6.08D-03 Root I= 2 Norm= 2.63D-01 Max= 5.43D-02 Root I= 3 Norm= 3.41D-02 Max= 7.29D-03 Root I= 4 Norm= 4.43D-02 Max= 1.01D-02 Root I= 5 Norm= 4.40D-02 Max= 7.96D-03 Root I= 6 Norm= 2.22D-02 Max= 5.53D-03 Root I= 7 Norm= 2.22D-02 Max= 5.36D-03 Root I= 8 Norm= 8.09D-02 Max= 1.51D-02 Root I= 9 Norm= 4.13D-02 Max= 7.69D-03 Root I= 10 Norm= 4.13D-02 Max= 7.91D-03 Root I= 11 Norm= 6.19D-01 Max= 3.40D-01 Root I= 12 Norm= 6.19D-01 Max= 3.32D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 8.945731878137 Root 2 = 8.984973918757 Root 3 = 12.974943095257 Root 4 = 13.034755233618 Root 5 = 16.116798534637 Root 6 = 16.229995934968 Root 7 = 16.229995934968 Root 8 = 16.324678729373 Root 9 = 16.414765539863 Root 10 = 16.414765539872 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.74D-03 Max= 1.00D-03 Root I= 2 Norm= 5.19D-02 Max= 8.27D-03 Root I= 3 Norm= 4.89D-03 Max= 1.33D-03 Root I= 4 Norm= 1.06D-02 Max= 2.31D-03 Root I= 5 Norm= 8.39D-03 Max= 1.73D-03 Root I= 6 Norm= 5.98D-03 Max= 1.16D-03 Root I= 7 Norm= 5.98D-03 Max= 1.30D-03 Root I= 8 Norm= 1.97D-02 Max= 4.26D-03 Root I= 9 Norm= 1.22D-02 Max= 2.21D-03 Root I= 10 Norm= 1.22D-02 Max= 2.29D-03 Root I= 11 Norm= 7.32D-01 Max= 3.90D-01 Root I= 12 Norm= 7.32D-01 Max= 3.98D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 8.945867002032 Root 2 = 8.968792867372 Root 3 = 12.973666417792 Root 4 = 13.025978633266 Root 5 = 16.110230259530 Root 6 = 16.228016364904 Root 7 = 16.228016364904 Root 8 = 16.307673988563 Root 9 = 16.401868461114 Root 10 = 16.401868461126 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.53D-04 Max= 8.25D-05 Root I= 2 Norm= 6.08D-03 Max= 8.71D-04 Root I= 3 Norm= 6.70D-04 Max= 1.28D-04 Root I= 4 Norm= 2.31D-03 Max= 4.86D-04 Root I= 5 Norm= 2.16D-03 Max= 3.36D-04 Root I= 6 Norm= 8.29D-04 Max= 1.37D-04 Root I= 7 Norm= 8.29D-04 Max= 1.38D-04 Root I= 8 Norm= 5.82D-03 Max= 9.54D-04 Root I= 9 Norm= 2.29D-03 Max= 4.34D-04 Root I= 10 Norm= 2.29D-03 Max= 4.02D-04 Root I= 11 Norm= 6.17D-01 Max= 2.93D-01 Root I= 12 Norm= 6.17D-01 Max= 2.88D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 8.945846974278 Root 2 = 8.970670627856 Root 3 = 12.973500828921 Root 4 = 13.024886847610 Root 5 = 16.109513742995 Root 6 = 16.227926756971 Root 7 = 16.227926756971 Root 8 = 16.303302376286 Root 9 = 16.401495657878 Root 10 = 16.401495657878 Norms of the Right Residuals Root I= 1 Norm= 5.45D-05 Max= 8.41D-06 Root I= 2 Norm= 8.20D-04 Max= 1.68D-04 Root I= 3 Norm= 8.37D-05 Max= 1.35D-05 Root I= 4 Norm= 3.38D-04 Max= 7.57D-05 Root I= 5 Norm= 3.62D-04 Max= 5.74D-05 Root I= 6 Norm= 8.09D-05 Max= 1.35D-05 Root I= 7 Norm= 8.09D-05 Max= 1.22D-05 Root I= 8 Norm= 9.11D-04 Max= 2.29D-04 Root I= 9 Norm= 2.52D-04 Max= 4.36D-05 Root I= 10 Norm= 2.55D-04 Max= 3.95D-05 New vectors created: 10 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 70, NNew= 10 Right eigenvalues (eV) at iteration 7 Root 1 = 8.945845628461 Root 2 = 8.970685149165 Root 3 = 12.973482722477 Root 4 = 13.024858218985 Root 5 = 16.109482084603 Root 6 = 16.227949692301 Root 7 = 16.227949692301 Root 8 = 16.303306683673 Root 9 = 16.401492523522 Root 10 = 16.401492523571 Norms of the Right Residuals Root I= 1 Norm= 5.60D-06 Max= 1.09D-06 Root I= 2 Norm= 1.24D-04 Max= 2.34D-05 Root I= 3 Norm= 8.87D-06 Max= 1.94D-06 Root I= 4 Norm= 5.28D-05 Max= 1.45D-05 Root I= 5 Norm= 4.22D-05 Max= 5.88D-06 Root I= 6 Norm= 2.28D-05 Max= 3.90D-06 Root I= 7 Norm= 2.28D-05 Max= 4.12D-06 Root I= 8 Norm= 1.65D-04 Max= 4.15D-05 Root I= 9 Norm= 5.39D-05 Max= 7.29D-06 Root I= 10 Norm= 5.39D-05 Max= 6.58D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 89, NOld= 80, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 8.945845664291 Root 2 = 8.970678109633 Root 3 = 12.973483403850 Root 4 = 13.024868703607 Root 5 = 16.109472916311 Root 6 = 16.227953326352 Root 7 = 16.227953326352 Root 8 = 16.303299224367 Root 9 = 16.401488983009 Root 10 = 16.401488983153 Norms of the Right Residuals Root I= 1 Norm= 2.57D-06 Max= 4.94D-07 Root I= 2 Norm= 1.38D-05 Max= 1.94D-06 Root I= 3 Norm= 1.10D-06 Max= 2.42D-07 Root I= 4 Norm= 6.56D-06 Max= 9.62D-07 Root I= 5 Norm= 4.95D-06 Max= 1.01D-06 Root I= 6 Norm= 3.48D-06 Max= 6.60D-07 Root I= 7 Norm= 3.50D-06 Max= 6.87D-07 Root I= 8 Norm= 2.36D-05 Max= 4.18D-06 Root I= 9 Norm= 4.14D-06 Max= 6.58D-07 Root I= 10 Norm= 4.13D-06 Max= 6.09D-07 New vectors created: 8 Right Eigenvector. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 97, NOld= 89, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 8.945845663776 Root 2 = 8.970677890216 Root 3 = 12.973483431862 Root 4 = 13.024869054692 Root 5 = 16.109472416336 Root 6 = 16.227953098569 Root 7 = 16.227953099422 Root 8 = 16.303299046099 Root 9 = 16.401488410929 Root 10 = 16.401488411250 Norms of the Right Residuals Root I= 1 Norm= 2.57D-06 Max= 4.89D-07 Root I= 2 Norm= 1.11D-06 Max= 1.59D-07 Root I= 3 Norm= 1.06D-06 Max= 2.13D-07 Root I= 4 Norm= 7.22D-07 Max= 1.20D-07 Root I= 5 Norm= 4.71D-07 Max= 9.92D-08 Root I= 6 Norm= 4.42D-07 Max= 8.95D-08 Root I= 7 Norm= 4.50D-07 Max= 8.62D-08 Root I= 8 Norm= 3.08D-06 Max= 6.75D-07 Root I= 9 Norm= 7.99D-07 Max= 1.44D-07 Root I= 10 Norm= 7.94D-07 Max= 1.60D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 101, NOld= 97, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 8.945845663776 Root 2 = 8.970677890216 Root 3 = 12.973483431862 Root 4 = 13.024869054692 Root 5 = 16.109472416336 Root 6 = 16.227953116030 Root 7 = 16.227953116030 Root 8 = 16.303299046099 Root 9 = 16.401488316322 Root 10 = 16.401488317868 Norms of the Right Residuals Root I= 1 Norm= 2.57D-06 Max= 4.89D-07 Root I= 2 Norm= 1.11D-06 Max= 1.59D-07 Root I= 3 Norm= 1.06D-06 Max= 2.13D-07 Root I= 4 Norm= 7.22D-07 Max= 1.20D-07 Root I= 5 Norm= 4.71D-07 Max= 9.92D-08 Root I= 6 Norm= 2.36D-07 Max= 3.15D-08 Root I= 7 Norm= 2.59D-07 Max= 3.15D-08 Root I= 8 Norm= 3.08D-06 Max= 6.75D-07 Root I= 9 Norm= 2.12D-07 Max= 3.11D-08 Root I= 10 Norm= 2.42D-07 Max= 3.56D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 105, NOld= 101, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 8.945845663776 Root 2 = 8.970677890216 Root 3 = 12.973483431862 Root 4 = 13.024869054692 Root 5 = 16.109472416336 Root 6 = 16.227953105872 Root 7 = 16.227953113049 Root 8 = 16.303299046099 Root 9 = 16.401488310890 Root 10 = 16.401488312260 Norms of the Right Residuals Root I= 1 Norm= 2.57D-06 Max= 4.89D-07 Root I= 2 Norm= 1.11D-06 Max= 1.59D-07 Root I= 3 Norm= 1.06D-06 Max= 2.13D-07 Root I= 4 Norm= 7.22D-07 Max= 1.20D-07 Root I= 5 Norm= 4.71D-07 Max= 9.92D-08 Root I= 6 Norm= 1.04D-07 Max= 1.13D-08 Root I= 7 Norm= 1.60D-07 Max= 3.40D-08 Root I= 8 Norm= 3.08D-06 Max= 6.75D-07 Root I= 9 Norm= 1.52D-07 Max= 2.27D-08 Root I= 10 Norm= 1.61D-07 Max= 1.95D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 105, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 8.945845663776 Root 2 = 8.970677890216 Root 3 = 12.973483431862 Root 4 = 13.024869054692 Root 5 = 16.109472416336 Root 6 = 16.227953106399 Root 7 = 16.227953106399 Root 8 = 16.303299046099 Root 9 = 16.401488312576 Root 10 = 16.401488313310 Norms of the Right Residuals Root I= 1 Norm= 2.57D-06 Max= 4.89D-07 Root I= 2 Norm= 1.11D-06 Max= 1.59D-07 Root I= 3 Norm= 1.06D-06 Max= 2.13D-07 Root I= 4 Norm= 7.22D-07 Max= 1.20D-07 Root I= 5 Norm= 4.71D-07 Max= 9.92D-08 Root I= 6 Norm= 1.60D-07 Max= 2.03D-08 Root I= 7 Norm= 1.45D-07 Max= 1.74D-08 Root I= 8 Norm= 3.08D-06 Max= 6.75D-07 Root I= 9 Norm= 2.08D-07 Max= 2.74D-08 Root I= 10 Norm= 2.09D-07 Max= 3.19D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 108, NNew= 4 Right eigenvalues (eV) at iteration 13 Root 1 = 8.945845663776 Root 2 = 8.970677890216 Root 3 = 12.973483431862 Root 4 = 13.024869054692 Root 5 = 16.109472416336 Root 6 = 16.227953106131 Root 7 = 16.227953106131 Root 8 = 16.303299046099 Root 9 = 16.401488311997 Root 10 = 16.401488314311 Norms of the Right Residuals Root I= 1 Norm= 2.57D-06 Max= 4.89D-07 Root I= 2 Norm= 1.11D-06 Max= 1.59D-07 Root I= 3 Norm= 1.06D-06 Max= 2.13D-07 Root I= 4 Norm= 7.22D-07 Max= 1.20D-07 Root I= 5 Norm= 4.71D-07 Max= 9.92D-08 Root I= 6 Norm= 1.00D-07 Max= 1.06D-08 Root I= 7 Norm= 1.39D-07 Max= 1.36D-08 Root I= 8 Norm= 3.08D-06 Max= 6.75D-07 Root I= 9 Norm= 1.29D-07 Max= 1.90D-08 Root I= 10 Norm= 1.31D-07 Max= 1.81D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.328753793252 8.945845663776 138.594149957279 2 0.329666360822 8.970677890216 138.210499874508 3 0.476766764174 12.973483431862 95.567384190360 4 0.478655151148 13.024869054692 95.190352410749 5 0.592012243807 16.109472416336 76.963530733801 6 0.596366329229 16.227953106131 76.401618079088 7 0.596366329229 16.227953106131 76.401618079088 8 0.599135241695 16.303299046099 76.048526860377 9 0.602743630978 16.401488311997 75.593254211762 10 0.602743631063 16.401488314311 75.593254201097 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 8.9458 eV 138.59 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.638276 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.638276 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.278460 1 1 1 1 3 1 2 1 0.278460 ---------------------------------------------- Excited State 2: Singlet-A 8.9707 eV 138.21 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.224872 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.224872 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.936282 ---------------------------------------------- Excited State 3: Singlet-A 12.9735 eV 95.57 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.516411 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.516411 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.445328 1 1 1 1 2 1 5 1 -0.117688 1 1 1 1 3 1 2 1 0.445328 1 1 1 1 5 1 2 1 -0.117688 ---------------------------------------------- Excited State 4: Singlet-A 13.0249 eV 95.19 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.468549 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.468549 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.274790 1 1 1 1 2 1 4 1 -0.459289 1 1 1 1 4 1 2 1 -0.459289 1 1 1 1 4 1 4 1 -0.167396 ---------------------------------------------- Excited State 5: Singlet-A 16.1095 eV 76.96 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.116821 1 1 4 1 -0.145073 1 1 10 1 0.379015 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.116821 1 1 4 1 -0.145073 1 1 10 1 0.379015 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.234293 1 1 1 1 2 1 5 1 -0.507098 1 1 1 1 3 1 2 1 -0.234293 1 1 1 1 5 1 2 1 -0.507098 ---------------------------------------------- Excited State 6: Singlet-A 16.2280 eV 76.40 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.490018 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 0.490018 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 -0.494903 1 1 1 1 7 1 2 1 -0.494903 ---------------------------------------------- Excited State 7: Singlet-A 16.2280 eV 76.40 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.475906 1 1 9 1 -0.139898 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.475906 1 1 9 1 -0.139898 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.486663 1 1 1 1 6 1 2 1 -0.486663 ---------------------------------------------- Excited State 8: Singlet-A 16.3033 eV 76.05 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.211264 1 1 5 1 -0.519628 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.211264 1 1 5 1 -0.519628 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.191170 1 1 1 1 2 1 4 1 -0.184598 1 1 1 1 2 1 10 1 0.354015 1 1 1 1 4 1 2 1 -0.184598 1 1 1 1 10 1 2 1 0.354015 ---------------------------------------------- Excited State 9: Singlet-A 16.4015 eV 75.59 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.516217 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.516217 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 0.472867 1 1 1 1 9 1 2 1 0.472867 ---------------------------------------------- Excited State 10: Singlet-A 16.4015 eV 75.59 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.488559 1 1 7 1 -0.172045 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.488559 1 1 7 1 -0.172045 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.429609 1 1 1 1 2 1 9 1 0.197645 1 1 1 1 8 1 2 1 -0.429609 1 1 1 1 9 1 2 1 0.197645 Total Energy, E(EOM-CCSD) = -0.397575555428 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:16:26 2020, MaxMem= 33554432 cpu: 6.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 58 6.425069 Leave Link 108 at Fri Dec 4 13:16:26 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.400000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.400000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 86.7569378 86.7569378 Leave Link 202 at Fri Dec 4 13:16:26 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1556403555 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:16:27 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:16:27 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:16:27 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:16:27 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.940677527649176 Leave Link 401 at Fri Dec 4 13:16:28 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071328. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.812479969799158 DIIS: error= 1.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.812479969799158 IErMin= 1 ErrMin= 1.94D-04 ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 4.59D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.200 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=7.84D-04 OVMax= 9.10D-04 Cycle 2 Pass 1 IDiag 1: E=-0.812481315395515 Delta-E= -0.000001345596 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.812481315395515 IErMin= 2 ErrMin= 2.79D-05 ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D+00 0.119D+01 Coeff: -0.188D+00 0.119D+01 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.16D-04 DE=-1.35D-06 OVMax= 2.34D-04 Cycle 3 Pass 1 IDiag 1: E=-0.812481378887789 Delta-E= -0.000000063492 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.812481378887789 IErMin= 3 ErrMin= 3.04D-06 ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-01-0.210D+00 0.118D+01 Coeff: 0.258D-01-0.210D+00 0.118D+01 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.22D-05 DE=-6.35D-08 OVMax= 2.16D-05 Cycle 4 Pass 1 IDiag 1: E=-0.812481379384275 Delta-E= -0.000000000496 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.812481379384275 IErMin= 4 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-13 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-02 0.299D-01-0.189D+00 0.116D+01 Coeff: -0.348D-02 0.299D-01-0.189D+00 0.116D+01 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=5.42D-08 MaxDP=8.22D-07 DE=-4.96D-10 OVMax= 1.03D-06 Cycle 5 Pass 1 IDiag 1: E=-0.812481379385642 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.812481379385642 IErMin= 5 ErrMin= 1.84D-08 ErrMax= 1.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-15 BMatP= 4.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-03-0.408D-02 0.260D-01-0.215D+00 0.119D+01 Coeff: 0.471D-03-0.408D-02 0.260D-01-0.215D+00 0.119D+01 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=5.44D-09 MaxDP=7.82D-08 DE=-1.37D-12 OVMax= 1.13D-07 SCF Done: E(RHF) = -0.812481379386 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.2066 KE= 6.733599300013D-01 PE=-1.976436353882D+00 EE= 3.349546890273D-01 Leave Link 502 at Fri Dec 4 13:16:29 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12377958D+02 Leave Link 801 at Fri Dec 4 13:16:30 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 5.223077897640552 Root 2 : 10.854974767058290 Root 3 : 11.977940792275570 Root 4 : 15.043448615730690 Root 5 : 15.937360430511410 Root 6 : 15.937360430511530 Root 7 : 16.195012091158330 Root 8 : 16.195012091158490 Root 9 : 18.160198482311930 Root 10 : 33.198552288942760 Root 11 : 33.393403739029370 Root 12 : 48.789101093219180 Root 13 : 50.414196617241740 Root 14 : 50.414196617242860 Root 15 : 51.030343873705500 Root 16 : 51.030343873705720 Root 17 : 53.480781549092090 Root 18 : 56.357285152607360 Root 19 : 56.357285152607370 Root 20 : 56.358093298800060 Root 21 : 56.358093298800490 Root 22 : 56.377831139043540 Root 23 : 56.377831139043590 Root 24 : 56.380290458872500 Root 25 : 56.380290458872530 Root 26 : 56.417820403583860 Root 27 : 56.999119465165580 Root 28 : 82.573471012160980 Root 29 : 83.553669944686050 Root 30 : 118.021500207403800 Root 31 : 119.399348517993000 Root 32 : 119.399348517994700 Root 33 : 120.031496824870700 Root 34 : 120.031496824872600 Root 35 : 122.951744339720100 Root 36 : 162.535771589208300 Root 37 : 162.535771589208800 Root 38 : 162.536387343541800 Root 39 : 162.536387343542000 Root 40 : 162.536470422988400 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.196291794131366 Root 6 not converged, maximum delta is 0.196291794131366 New state 7 was old state 8 Root 7 not converged, maximum delta is 0.236337602967210 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.236337602967210 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.223043686487315 Change is -0.000034211153238 Root 2 : 10.854928276066630 Change is -0.000046490991665 Root 3 : 11.977887688887720 Change is -0.000053103387849 Root 4 : 15.043441785564410 Change is -0.000006830166280 Root 5 : 15.937354384300560 Change is -0.000006046210850 Root 6 : 15.937354384300830 Change is -0.000006046210702 Root 7 : 16.195004446335560 Change is -0.000007644822928 Root 8 : 16.195004446335580 Change is -0.000007644822752 Root 9 : 18.160184355863000 Change is -0.000014126448937 Root 10 : 33.198434806843030 Change is -0.000117482099732 Root 11 : 33.393279900566980 Change is -0.000123838462391 Root 12 : 48.789038679578730 Change is -0.000062413640444 Root 13 : 50.414132510709550 Change is -0.000064106532192 Root 14 : 50.414132510710660 Change is -0.000064106532198 Root 15 : 51.030279911938120 Change is -0.000063961767371 Root 16 : 51.030279911938470 Change is -0.000063961767256 Root 17 : 53.480704034175530 Change is -0.000077514916561 Root 18 : 56.357157482101990 Change is -0.000127670505369 Root 19 : 56.357157482102050 Change is -0.000127670505321 Root 20 : 56.357959027644520 Change is -0.000134271155540 Root 21 : 56.357959027644920 Change is -0.000134271155577 Root 22 : 56.377693392589390 Change is -0.000137746454201 Root 23 : 56.377693392589490 Change is -0.000137746454044 Root 24 : 56.380153926364160 Change is -0.000136532508370 Root 25 : 56.380153926364210 Change is -0.000136532508298 Root 26 : 56.417695514910900 Change is -0.000124888672968 Root 27 : 56.998990223602730 Change is -0.000129241562843 Root 28 : 82.572806456323970 Change is -0.000664555837008 Root 29 : 83.553006382303660 Change is -0.000663562382388 Root 30 : 118.021066768654100 Change is -0.000433438749707 Root 31 : 119.398910803446400 Change is -0.000437714546611 Root 32 : 119.398910803448100 Change is -0.000437714546660 Root 33 : 120.031055385975300 Change is -0.000441438895435 Root 34 : 120.031055385977300 Change is -0.000441438895387 Root 35 : 122.951308407211800 Change is -0.000435932508294 Root 36 : 162.535771099449100 Change is -0.000000489759199 Root 37 : 162.535771099449700 Change is -0.000000489759102 Root 38 : 162.536386983316600 Change is -0.000000360225267 Root 39 : 162.536386983316700 Change is -0.000000360225243 Root 40 : 162.536470031325600 Change is -0.000000391662817 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.5064 20.3073 2.5986 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2692 0.0725 0.0213 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.4750 -0.2895 0.0000 2.2595 0.8822 6 0.2895 1.4750 0.0000 2.2595 0.8822 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 1.0367 1.0748 0.4782 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1075 0.0115 0.0401 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1809 0.0327 0.0496 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5671 0.1113 0.0000 0.3339 0.3801 6 -0.1113 -0.5671 0.0000 0.3339 0.3801 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4870 0.2372 0.2369 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 -0.3576 -1.8217 0.0000 6 1.8217 -0.3576 0.0000 7 -0.8166 1.5561 0.0000 8 1.5561 0.8166 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.6905 0.0000 0.0000 0.0000 2 -0.7172 -0.7172 0.2662 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.1625 0.0000 0.0000 0.0000 4 0.2525 0.2525 3.5740 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.8217 0.3576 6 0.0000 0.0000 0.0000 0.0000 -0.3576 -1.8217 7 0.0000 0.0000 0.0000 0.0000 1.6885 0.8861 8 0.0000 0.0000 0.0000 0.0000 0.8861 -1.6885 9 0.0000 0.0000 -3.1291 0.0000 0.0000 0.0000 10 0.0866 0.0866 0.2385 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 372.9777 -372.9789 0.0000 -0.0004 6 -372.9789 372.9777 0.0000 -0.0004 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.4843 0.4843 0.3229 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0487 -0.0487 -0.0325 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8364 -0.0322 0.0000 0.8686 0.5791 6 -0.0322 -0.8364 0.0000 0.8686 0.5791 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.5049 0.5049 0.3366 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.2230 eV 237.38 nm f=2.5986 =0.000 1 -> 2 0.69389 1 -> 4 -0.13016 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 10.8549 eV 114.22 nm f=0.0000 =0.000 1 -> 3 0.70540 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 11.9779 eV 103.51 nm f=0.0213 =0.000 1 -> 2 0.12870 1 -> 4 0.69440 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.0434 eV 82.42 nm f=0.0000 =0.000 1 -> 5 0.70541 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9374 eV 77.79 nm f=0.8822 =0.000 1 -> 6 0.70393 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9374 eV 77.79 nm f=0.8822 =0.000 1 -> 7 0.70393 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.1950 eV 76.56 nm f=0.0000 =0.000 1 -> 8 0.51508 1 -> 9 0.48440 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.1950 eV 76.56 nm f=0.0000 =0.000 1 -> 8 -0.48440 1 -> 9 0.51508 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 18.1602 eV 68.27 nm f=0.4782 =0.000 1 -> 10 0.70538 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.1984 eV 37.35 nm f=0.0000 =0.000 1 -> 11 0.70703 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.407538704012 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:16:32 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12377958D+02 Leave Link 801 at Fri Dec 4 13:16:33 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 33276815 LASXX= 166635 LTotXX= 166635 LenRXX= 340516 LTotAB= 173881 MaxLAS= 173110 LenRXY= 0 NonZer= 507151 LenScr= 1441792 LnRSAI= 173110 LnScr1= 720896 LExtra= 0 Total= 2676314 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2836685601D+00 E2= -0.1188758165D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1132990980D+01 E2 = -0.1188758165D+00 EUMP2 = -0.93135719586645D+00 Leave Link 804 at Fri Dec 4 13:16:33 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.33721332D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.6503188D-01 conv= 1.00D-06. RLE energy= -0.1677715071 E3= -0.68956210D-01 EUMP3= -0.10003134063D+01 E4(DQ)= -0.32130275D-01 UMP4(DQ)= -0.10324436810D+01 E4(SDQ)= -0.45477556D-01 UMP4(SDQ)= -0.10457909623D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15352537 E(Corr)= -0.96600674581 NORM(A)= 0.13343433D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0016251D-01 conv= 1.00D-06. RLE energy= -0.2051224585 DE(Corr)= -0.18974951 E(CORR)= -1.0022308881 Delta=-3.62D-02 NORM(A)= 0.14686592D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0791496D-01 conv= 1.00D-06. RLE energy= -0.1732750528 DE(Corr)= -0.18532869 E(CORR)= -0.99781007022 Delta= 4.42D-03 NORM(A)= 0.13402811D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.4174979D-02 conv= 1.00D-06. RLE energy= -0.1924402633 DE(Corr)= -0.18713221 E(CORR)= -0.99961359434 Delta=-1.80D-03 NORM(A)= 0.14164741D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5938143D-02 conv= 1.00D-06. RLE energy= -0.1873140208 DE(Corr)= -0.18786312 E(CORR)= -1.0003445025 Delta=-7.31D-04 NORM(A)= 0.13949146D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4708244D-03 conv= 1.00D-06. RLE energy= -0.1877780946 DE(Corr)= -0.18773744 E(CORR)= -1.0002188145 Delta= 1.26D-04 NORM(A)= 0.13968748D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.9095399D-05 conv= 1.00D-06. RLE energy= -0.1877641990 DE(Corr)= -0.18777655 E(CORR)= -1.0002579261 Delta=-3.91D-05 NORM(A)= 0.13968219D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.1115739D-05 conv= 1.00D-06. RLE energy= -0.1877815994 DE(Corr)= -0.18777907 E(CORR)= -1.0002604492 Delta=-2.52D-06 NORM(A)= 0.13968919D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5439295D-05 conv= 1.00D-06. RLE energy= -0.1877782820 DE(Corr)= -0.18777864 E(CORR)= -1.0002600221 Delta= 4.27D-07 NORM(A)= 0.13968788D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.9520106D-06 conv= 1.00D-06. RLE energy= -0.1877787854 DE(Corr)= -0.18777881 E(CORR)= -1.0002601932 Delta=-1.71D-07 NORM(A)= 0.13968809D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9556310D-07 conv= 1.00D-06. RLE energy= -0.1877788246 DE(Corr)= -0.18777881 E(CORR)= -1.0002601892 Delta= 3.94D-09 NORM(A)= 0.13968811D+01 CI/CC converged in 11 iterations to DelEn= 3.94D-09 Conv= 1.00D-08 ErrA1= 1.96D-07 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.165744D+00 ABAB 1 1 2 2 -0.919324D+00 ABAB 1 1 2 4 -0.146759D+00 ABAB 1 1 4 2 -0.146759D+00 Largest amplitude= 9.19D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.490842538236 Root 2 = 15.593233625206 Root 3 = 17.244815688661 Root 4 = 19.916164789274 Root 5 = 20.854233571697 Root 6 = 20.854233571697 Root 7 = 21.133560676874 Root 8 = 21.133560676874 Root 9 = 23.160301047870 Root 10 = 38.346356960685 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 4.07D-01 Max= 7.64D-02 Root I= 2 Norm= 4.71D-01 Max= 1.93D-01 Root I= 3 Norm= 4.86D-01 Max= 1.34D-01 Root I= 4 Norm= 3.46D-01 Max= 1.52D-01 Root I= 5 Norm= 4.03D-01 Max= 1.92D-01 Root I= 6 Norm= 4.03D-01 Max= 1.77D-01 Root I= 7 Norm= 3.95D-01 Max= 1.42D-01 Root I= 8 Norm= 3.95D-01 Max= 1.76D-01 Root I= 9 Norm= 4.07D-01 Max= 1.56D-01 Root I= 10 Norm= 5.79D-01 Max= 2.07D-01 Root I= 11 Norm= 9.36D-01 Max= 8.25D-01 Root I= 12 Norm= 9.36D-01 Max= 7.82D-01 Root I= 13 Norm= 9.09D-01 Max= 5.87D-01 Root I= 14 Norm= 9.09D-01 Max= 7.71D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 9.099907407916 Root 2 = 11.974967519193 Root 3 = 13.182788801669 Root 4 = 13.423233797856 Root 5 = 16.447904719524 Root 6 = 16.447904719524 Root 7 = 16.633980139829 Root 8 = 16.633980139829 Root 9 = 16.656648443726 Root 10 = 17.544740992157 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.45D-01 Max= 4.44D-02 Root I= 2 Norm= 3.97D-01 Max= 1.27D-01 Root I= 3 Norm= 1.54D-01 Max= 6.58D-02 Root I= 4 Norm= 1.87D-01 Max= 9.20D-02 Root I= 5 Norm= 1.14D-01 Max= 5.20D-02 Root I= 6 Norm= 1.14D-01 Max= 3.97D-02 Root I= 7 Norm= 1.06D-01 Max= 4.77D-02 Root I= 8 Norm= 1.06D-01 Max= 5.18D-02 Root I= 9 Norm= 2.14D-01 Max= 5.01D-02 Root I= 10 Norm= 2.57D-01 Max= 9.05D-02 Root I= 11 Norm= 7.29D-01 Max= 3.53D-01 Root I= 12 Norm= 7.29D-01 Max= 4.22D-01 Root I= 13 Norm= 6.83D-01 Max= 3.51D-01 Root I= 14 Norm= 6.83D-01 Max= 4.19D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 9.002935813691 Root 2 = 9.808323243103 Root 3 = 12.973788326137 Root 4 = 13.067879752509 Root 5 = 16.122254326338 Root 6 = 16.253744920271 Root 7 = 16.253744920271 Root 8 = 16.420743545290 Root 9 = 16.421876369782 Root 10 = 16.421876369782 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.57D-02 Max= 6.00D-03 Root I= 2 Norm= 2.61D-01 Max= 5.87D-02 Root I= 3 Norm= 3.33D-02 Max= 7.07D-03 Root I= 4 Norm= 3.72D-02 Max= 9.31D-03 Root I= 5 Norm= 4.38D-02 Max= 8.16D-03 Root I= 6 Norm= 2.38D-02 Max= 6.40D-03 Root I= 7 Norm= 2.38D-02 Max= 5.65D-03 Root I= 8 Norm= 8.40D-02 Max= 1.61D-02 Root I= 9 Norm= 2.42D-02 Max= 5.70D-03 Root I= 10 Norm= 2.42D-02 Max= 6.71D-03 Root I= 11 Norm= 6.73D-01 Max= 3.84D-01 Root I= 12 Norm= 6.73D-01 Max= 3.39D-01 Root I= 13 Norm= 6.50D-01 Max= 2.86D-01 Root I= 14 Norm= 6.50D-01 Max= 3.56D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 9.002869262275 Root 2 = 9.057825149486 Root 3 = 12.966081002461 Root 4 = 13.017130909663 Root 5 = 16.097878136631 Root 6 = 16.231956628379 Root 7 = 16.231956628379 Root 8 = 16.315207001211 Root 9 = 16.400726804978 Root 10 = 16.400726804978 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.78D-03 Max= 1.04D-03 Root I= 2 Norm= 9.82D-02 Max= 2.25D-02 Root I= 3 Norm= 4.95D-03 Max= 1.37D-03 Root I= 4 Norm= 8.98D-03 Max= 2.10D-03 Root I= 5 Norm= 8.50D-03 Max= 1.74D-03 Root I= 6 Norm= 5.61D-03 Max= 1.25D-03 Root I= 7 Norm= 5.61D-03 Max= 1.11D-03 Root I= 8 Norm= 1.98D-02 Max= 3.98D-03 Root I= 9 Norm= 5.24D-03 Max= 1.30D-03 Root I= 10 Norm= 5.24D-03 Max= 1.30D-03 Root I= 11 Norm= 6.95D-01 Max= 3.90D-01 Root I= 12 Norm= 6.95D-01 Max= 3.62D-01 Root I= 13 Norm= 6.24D-01 Max= 3.70D-01 Root I= 14 Norm= 6.24D-01 Max= 3.65D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 9.002999350459 Root 2 = 9.021080891832 Root 3 = 12.965007161191 Root 4 = 13.008744957302 Root 5 = 16.091067068009 Root 6 = 16.229994980864 Root 7 = 16.229994980864 Root 8 = 16.299423474109 Root 9 = 16.398604527282 Root 10 = 16.398604527282 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.57D-04 Max= 8.64D-05 Root I= 2 Norm= 1.20D-02 Max= 2.83D-03 Root I= 3 Norm= 6.70D-04 Max= 1.32D-04 Root I= 4 Norm= 1.82D-03 Max= 2.79D-04 Root I= 5 Norm= 2.23D-03 Max= 3.52D-04 Root I= 6 Norm= 8.38D-04 Max= 1.41D-04 Root I= 7 Norm= 8.38D-04 Max= 1.48D-04 Root I= 8 Norm= 5.91D-03 Max= 8.88D-04 Root I= 9 Norm= 9.23D-04 Max= 1.79D-04 Root I= 10 Norm= 9.22D-04 Max= 1.49D-04 Root I= 11 Norm= 6.30D-01 Max= 3.20D-01 Root I= 12 Norm= 6.30D-01 Max= 2.61D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 78, NOld= 66, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 9.002971839688 Root 2 = 9.024388282592 Root 3 = 12.964902088864 Root 4 = 13.007950844523 Root 5 = 16.090315416805 Root 6 = 16.229900370347 Root 7 = 16.229900370347 Root 8 = 16.294989117518 Root 9 = 16.398534792579 Root 10 = 16.398534792579 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 5.44D-05 Max= 8.10D-06 Root I= 2 Norm= 1.25D-03 Max= 2.77D-04 Root I= 3 Norm= 7.73D-05 Max= 1.23D-05 Root I= 4 Norm= 2.72D-04 Max= 3.77D-05 Root I= 5 Norm= 3.81D-04 Max= 5.87D-05 Root I= 6 Norm= 7.77D-05 Max= 1.52D-05 Root I= 7 Norm= 7.77D-05 Max= 1.62D-05 Root I= 8 Norm= 1.06D-03 Max= 1.88D-04 Root I= 9 Norm= 9.48D-05 Max= 1.58D-05 Root I= 10 Norm= 9.48D-05 Max= 1.57D-05 Root I= 11 Norm= 6.24D-01 Max= 3.11D-01 Root I= 12 Norm= 6.24D-01 Max= 3.42D-01 Root I= 13 Norm= 6.23D-01 Max= 3.62D-01 Root I= 14 Norm= 6.23D-01 Max= 3.60D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 78, NNew= 14 Right eigenvalues (eV) at iteration 7 Root 1 = 9.002970098858 Root 2 = 9.024317248696 Root 3 = 12.964888755080 Root 4 = 13.007953593815 Root 5 = 16.090289041340 Root 6 = 16.229922523028 Root 7 = 16.229922523028 Root 8 = 16.295014971341 Root 9 = 16.398564742506 Root 10 = 16.398564742506 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.56D-06 Max= 1.09D-06 Root I= 2 Norm= 1.94D-04 Max= 2.88D-05 Root I= 3 Norm= 8.39D-06 Max= 1.86D-06 Root I= 4 Norm= 4.41D-05 Max= 9.35D-06 Root I= 5 Norm= 4.52D-05 Max= 6.00D-06 Root I= 6 Norm= 1.19D-05 Max= 2.15D-06 Root I= 7 Norm= 1.19D-05 Max= 1.79D-06 Root I= 8 Norm= 1.80D-04 Max= 3.59D-05 Root I= 9 Norm= 2.56D-05 Max= 4.90D-06 Root I= 10 Norm= 2.56D-05 Max= 5.20D-06 Root I= 11 Norm= 6.43D-01 Max= 3.58D-01 Root I= 12 Norm= 6.43D-01 Max= 2.97D-01 New vectors created: 11 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 103, NOld= 92, NNew= 11 Right eigenvalues (eV) at iteration 8 Root 1 = 9.002970170989 Root 2 = 9.024313407874 Root 3 = 12.964889557984 Root 4 = 13.007958027676 Root 5 = 16.090279631259 Root 6 = 16.229923619042 Root 7 = 16.229923619042 Root 8 = 16.295011171310 Root 9 = 16.398567814347 Root 10 = 16.398567814750 Norms of the Right Residuals Root I= 1 Norm= 2.39D-06 Max= 4.70D-07 Root I= 2 Norm= 2.55D-05 Max= 4.87D-06 Root I= 3 Norm= 1.03D-06 Max= 2.20D-07 Root I= 4 Norm= 5.46D-06 Max= 8.14D-07 Root I= 5 Norm= 5.21D-06 Max= 1.10D-06 Root I= 6 Norm= 1.82D-06 Max= 3.01D-07 Root I= 7 Norm= 1.82D-06 Max= 3.27D-07 Root I= 8 Norm= 2.44D-05 Max= 5.19D-06 Root I= 9 Norm= 4.10D-06 Max= 8.13D-07 Root I= 10 Norm= 4.10D-06 Max= 6.40D-07 New vectors created: 8 Right Eigenvector. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 103, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 9.002970170051 Root 2 = 9.024311467144 Root 3 = 12.964889586496 Root 4 = 13.007958377168 Root 5 = 16.090279138127 Root 6 = 16.229923139487 Root 7 = 16.229923139487 Root 8 = 16.295012368301 Root 9 = 16.398567568533 Root 10 = 16.398567568924 Norms of the Right Residuals Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 Root I= 6 Norm= 3.20D-07 Max= 4.81D-08 Root I= 7 Norm= 3.13D-07 Max= 4.91D-08 Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 Root I= 9 Norm= 5.39D-07 Max= 9.37D-08 Root I= 10 Norm= 5.26D-07 Max= 9.04D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 9.002970170051 Root 2 = 9.024311467144 Root 3 = 12.964889586496 Root 4 = 13.007958377167 Root 5 = 16.090279138127 Root 6 = 16.229923157886 Root 7 = 16.229923158758 Root 8 = 16.295012368301 Root 9 = 16.398567557150 Root 10 = 16.398567558332 Norms of the Right Residuals Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 Root I= 6 Norm= 3.17D-07 Max= 4.10D-08 Root I= 7 Norm= 3.29D-07 Max= 3.90D-08 Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 Root I= 9 Norm= 1.86D-07 Max= 2.16D-08 Root I= 10 Norm= 2.14D-07 Max= 2.10D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 115, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.002970170050 Root 2 = 9.024311467144 Root 3 = 12.964889586496 Root 4 = 13.007958377167 Root 5 = 16.090279138127 Root 6 = 16.229923153929 Root 7 = 16.229923157390 Root 8 = 16.295012368301 Root 9 = 16.398567547143 Root 10 = 16.398567549641 Norms of the Right Residuals Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 Root I= 6 Norm= 1.28D-07 Max= 1.42D-08 Root I= 7 Norm= 1.72D-07 Max= 2.44D-08 Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 Root I= 9 Norm= 1.74D-07 Max= 1.99D-08 Root I= 10 Norm= 2.08D-07 Max= 3.01D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 119, NNew= 2 Right eigenvalues (eV) at iteration 12 Root 1 = 9.002970170051 Root 2 = 9.024311467144 Root 3 = 12.964889586496 Root 4 = 13.007958377168 Root 5 = 16.090279138127 Root 6 = 16.229923153910 Root 7 = 16.229923157378 Root 8 = 16.295012368301 Root 9 = 16.398567548751 Root 10 = 16.398567549751 Norms of the Right Residuals Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 Root I= 6 Norm= 1.28D-07 Max= 1.44D-08 Root I= 7 Norm= 1.72D-07 Max= 2.44D-08 Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 Root I= 9 Norm= 2.08D-07 Max= 2.65D-08 Root I= 10 Norm= 2.35D-07 Max= 3.56D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 9.002970170051 Root 2 = 9.024311467144 Root 3 = 12.964889586496 Root 4 = 13.007958377168 Root 5 = 16.090279138127 Root 6 = 16.229923153896 Root 7 = 16.229923157428 Root 8 = 16.295012368301 Root 9 = 16.398567547961 Root 10 = 16.398567547961 Norms of the Right Residuals Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 Root I= 6 Norm= 1.28D-07 Max= 1.43D-08 Root I= 7 Norm= 1.72D-07 Max= 2.44D-08 Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 Root I= 9 Norm= 2.44D-07 Max= 3.74D-08 Root I= 10 Norm= 2.18D-07 Max= 3.05D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 125, NOld= 123, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 9.002970170051 Root 2 = 9.024311467144 Root 3 = 12.964889586496 Root 4 = 13.007958377167 Root 5 = 16.090279138127 Root 6 = 16.229923153885 Root 7 = 16.229923157430 Root 8 = 16.295012368302 Root 9 = 16.398567546863 Root 10 = 16.398567548879 Norms of the Right Residuals Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 Root I= 6 Norm= 1.28D-07 Max= 1.42D-08 Root I= 7 Norm= 1.71D-07 Max= 2.45D-08 Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 Root I= 9 Norm= 1.26D-07 Max= 1.59D-08 Root I= 10 Norm= 1.64D-07 Max= 2.02D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 126, NOld= 125, NNew= 1 Right eigenvalues (eV) at iteration 15 Root 1 = 9.002970170051 Root 2 = 9.024311467144 Root 3 = 12.964889586496 Root 4 = 13.007958377168 Root 5 = 16.090279138127 Root 6 = 16.229923154442 Root 7 = 16.229923154442 Root 8 = 16.295012368301 Root 9 = 16.398567546860 Root 10 = 16.398567548693 Norms of the Right Residuals Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 Root I= 6 Norm= 2.20D-07 Max= 2.92D-08 Root I= 7 Norm= 2.51D-07 Max= 3.67D-08 Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 Root I= 9 Norm= 1.26D-07 Max= 1.58D-08 Root I= 10 Norm= 1.64D-07 Max= 2.01D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 129, NOld= 126, NNew= 3 Right eigenvalues (eV) at iteration 16 Root 1 = 9.002970170072 Root 2 = 9.024311467144 Root 3 = 12.964889586482 Root 4 = 13.007958377168 Root 5 = 16.090279138093 Root 6 = 16.229923154429 Root 7 = 16.229923154429 Root 8 = 16.295012368302 Root 9 = 16.398567546897 Root 10 = 16.398567548269 Norms of the Right Residuals Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 Root I= 6 Norm= 1.21D-07 Max= 1.81D-08 Root I= 7 Norm= 1.50D-07 Max= 2.75D-08 Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 Root I= 9 Norm= 1.27D-07 Max= 1.60D-08 Root I= 10 Norm= 1.67D-07 Max= 1.92D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.330853080322 9.002970170072 137.714759906857 2 0.331637358593 9.024311467144 137.389082805270 3 0.476450946154 12.964889586482 95.630731534555 4 0.478033695157 13.007958377168 95.314102295733 5 0.591306903779 16.090279138093 77.055336627737 6 0.596438727175 16.229923154429 76.392344167178 7 0.596438727175 16.229923154429 76.392344167178 8 0.598830711876 16.295012368302 76.087200635198 9 0.602636294831 16.398567546897 75.606718201104 10 0.602636294881 16.398567548269 75.606718194779 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.0030 eV 137.71 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.637604 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.637604 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.281146 1 1 1 1 3 1 2 1 0.281146 ---------------------------------------------- Excited State 2: Singlet-A 9.0243 eV 137.39 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.225308 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.225308 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.936501 ---------------------------------------------- Excited State 3: Singlet-A 12.9649 eV 95.63 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.103512 1 1 4 1 -0.513770 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.103512 1 1 4 1 -0.513770 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.448292 1 1 1 1 2 1 5 1 -0.114023 1 1 1 1 3 1 2 1 0.448292 1 1 1 1 5 1 2 1 -0.114023 ---------------------------------------------- Excited State 4: Singlet-A 13.0080 eV 95.31 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.468989 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.468989 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.276505 1 1 1 1 2 1 4 1 -0.458845 1 1 1 1 4 1 2 1 -0.458845 1 1 1 1 4 1 4 1 -0.165998 ---------------------------------------------- Excited State 5: Singlet-A 16.0903 eV 77.06 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.113682 1 1 4 1 -0.154759 1 1 10 1 0.384964 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.113682 1 1 4 1 -0.154759 1 1 10 1 0.384964 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.232539 1 1 1 1 2 1 5 1 -0.501561 1 1 1 1 3 1 2 1 -0.232539 1 1 1 1 5 1 2 1 -0.501561 ---------------------------------------------- Excited State 6: Singlet-A 16.2299 eV 76.39 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.439823 1 1 9 1 -0.230608 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.439823 1 1 9 1 -0.230608 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.210295 1 1 1 1 2 1 7 1 -0.448558 1 1 1 1 6 1 2 1 0.210295 1 1 1 1 7 1 2 1 -0.448558 ---------------------------------------------- Excited State 7: Singlet-A 16.2299 eV 76.39 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.415124 1 1 9 1 0.272573 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.415124 1 1 9 1 0.272573 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.290071 1 1 1 1 2 1 7 1 -0.401606 1 1 1 1 6 1 2 1 -0.290071 1 1 1 1 7 1 2 1 -0.401606 ---------------------------------------------- Excited State 8: Singlet-A 16.2950 eV 76.09 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.211248 1 1 5 1 -0.512729 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.211248 1 1 5 1 -0.512729 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.186646 1 1 1 1 2 1 4 1 -0.191685 1 1 1 1 2 1 10 1 0.361323 1 1 1 1 4 1 2 1 -0.191685 1 1 1 1 10 1 2 1 0.361323 ---------------------------------------------- Excited State 9: Singlet-A 16.3986 eV 75.61 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.430223 1 1 7 1 -0.284309 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.430223 1 1 7 1 -0.284309 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.244197 1 1 1 1 2 1 9 1 -0.407898 1 1 1 1 8 1 2 1 0.244197 1 1 1 1 9 1 2 1 -0.407898 ---------------------------------------------- Excited State 10: Singlet-A 16.3986 eV 75.61 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.317215 1 1 7 1 -0.406568 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.317215 1 1 7 1 -0.406568 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.387462 1 1 1 1 2 1 9 1 0.275474 1 1 1 1 8 1 2 1 0.387462 1 1 1 1 9 1 2 1 0.275474 Total Energy, E(EOM-CCSD) = -0.397623894367 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:17:25 2020, MaxMem= 33554432 cpu: 8.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 59 6.519555 Leave Link 108 at Fri Dec 4 13:17:25 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.450000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.450000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 84.2604663 84.2604663 Leave Link 202 at Fri Dec 4 13:17:25 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1533846981 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:17:26 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:17:26 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:17:26 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:17:27 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.939682489468666 Leave Link 401 at Fri Dec 4 13:17:27 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071328. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.810270594932877 DIIS: error= 1.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.810270594932877 IErMin= 1 ErrMin= 1.79D-04 ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 4.08D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.195 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=7.43D-04 OVMax= 8.62D-04 Cycle 2 Pass 1 IDiag 1: E=-0.810271801842595 Delta-E= -0.000001206910 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.810271801842595 IErMin= 2 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 4.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D+00 0.119D+01 Coeff: -0.189D+00 0.119D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=9.79D-06 MaxDP=2.03D-04 DE=-1.21D-06 OVMax= 2.20D-04 Cycle 3 Pass 1 IDiag 1: E=-0.810271858234536 Delta-E= -0.000000056392 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.810271858234536 IErMin= 3 ErrMin= 2.85D-06 ErrMax= 2.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-01-0.207D+00 0.118D+01 Coeff: 0.258D-01-0.207D+00 0.118D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=9.77D-07 MaxDP=2.02D-05 DE=-5.64D-08 OVMax= 1.96D-05 Cycle 4 Pass 1 IDiag 1: E=-0.810271858647435 Delta-E= -0.000000000413 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.810271858647435 IErMin= 4 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-13 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-02 0.309D-01-0.196D+00 0.117D+01 Coeff: -0.367D-02 0.309D-01-0.196D+00 0.117D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.18D-08 MaxDP=7.99D-07 DE=-4.13D-10 OVMax= 9.81D-07 Cycle 5 Pass 1 IDiag 1: E=-0.810271858648645 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.810271858648645 IErMin= 5 ErrMin= 1.64D-08 ErrMax= 1.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-15 BMatP= 3.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-03-0.398D-02 0.256D-01-0.207D+00 0.118D+01 Coeff: 0.469D-03-0.398D-02 0.256D-01-0.207D+00 0.118D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.00D-09 MaxDP=7.22D-08 DE=-1.21D-12 OVMax= 1.12D-07 SCF Done: E(RHF) = -0.810271858649 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.2004 KE= 6.750017957876D-01 PE=-1.972274609780D+00 EE= 3.336162572013D-01 Leave Link 502 at Fri Dec 4 13:17:29 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12372533D+02 Leave Link 801 at Fri Dec 4 13:17:29 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 5.212974981564604 Root 2 : 10.796880359532020 Root 3 : 11.967394672872450 Root 4 : 15.139752894286390 Root 5 : 15.941070891989580 Root 6 : 15.941070891989600 Root 7 : 16.156167084783930 Root 8 : 16.156167084784010 Root 9 : 17.966925304832110 Root 10 : 33.233080353283060 Root 11 : 33.336116557335260 Root 12 : 48.877460175563320 Root 13 : 50.435067508423030 Root 14 : 50.435067508423050 Root 15 : 50.978999809970250 Root 16 : 50.978999809970650 Root 17 : 53.347124440626230 Root 18 : 56.340887778347510 Root 19 : 56.340887778347750 Root 20 : 56.343439433029100 Root 21 : 56.343439433029510 Root 22 : 56.362693188693680 Root 23 : 56.362693188693690 Root 24 : 56.365123343171710 Root 25 : 56.365123343171750 Root 26 : 56.398259479907800 Root 27 : 56.830160564268230 Root 28 : 82.648655767201720 Root 29 : 83.461868709595750 Root 30 : 118.028612487453200 Root 31 : 119.418678872801000 Root 32 : 119.418678872801200 Root 33 : 119.980806526824100 Root 34 : 119.980806526828000 Root 35 : 122.726382706374300 Root 36 : 162.522526844482700 Root 37 : 162.522526844482900 Root 38 : 162.522923182311600 Root 39 : 162.523080935168500 Root 40 : 162.523080935169000 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.074251579221729 Root 6 not converged, maximum delta is 0.074251579221729 Root 7 not converged, maximum delta is 0.081203367894669 Root 8 not converged, maximum delta is 0.081203367894670 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.212940991237221 Change is -0.000033990327383 Root 2 : 10.796834208102810 Change is -0.000046151429212 Root 3 : 11.967341297535380 Change is -0.000053375337071 Root 4 : 15.139746122543710 Change is -0.000006771742680 Root 5 : 15.941064868370580 Change is -0.000006023618998 Root 6 : 15.941064868370590 Change is -0.000006023619010 Root 7 : 16.156159486792490 Change is -0.000007597991438 Root 8 : 16.156159486792510 Change is -0.000007597991501 Root 9 : 17.966911092005920 Change is -0.000014212826185 Root 10 : 33.232962315792540 Change is -0.000118037490521 Root 11 : 33.335992609741770 Change is -0.000123947593493 Root 12 : 48.877397424075330 Change is -0.000062751487996 Root 13 : 50.435003271321540 Change is -0.000064237101512 Root 14 : 50.435003271321590 Change is -0.000064237101445 Root 15 : 50.978935792196810 Change is -0.000064017773438 Root 16 : 50.978935792197160 Change is -0.000064017773480 Root 17 : 53.347049706223030 Change is -0.000074734403208 Root 18 : 56.340752974163810 Change is -0.000134804183937 Root 19 : 56.340752974164020 Change is -0.000134804183490 Root 20 : 56.343310783685720 Change is -0.000128649343373 Root 21 : 56.343310783685890 Change is -0.000128649343615 Root 22 : 56.362555206540890 Change is -0.000137982152804 Root 23 : 56.362555206540910 Change is -0.000137982152767 Root 24 : 56.364986497041580 Change is -0.000136846130133 Root 25 : 56.364986497041580 Change is -0.000136846130169 Root 26 : 56.398133616368940 Change is -0.000125863538857 Root 27 : 56.830028628152510 Change is -0.000131936115719 Root 28 : 82.647989351059490 Change is -0.000666416142211 Root 29 : 83.461202453288650 Change is -0.000666256307100 Root 30 : 118.028177867343700 Change is -0.000434620109498 Root 31 : 119.418239843303200 Change is -0.000439029497825 Root 32 : 119.418239843303500 Change is -0.000439029497680 Root 33 : 119.980363910075600 Change is -0.000442616748464 Root 34 : 119.980363910079500 Change is -0.000442616748488 Root 35 : 122.725945208806000 Change is -0.000437497568229 Root 36 : 162.522526398456000 Change is -0.000000446026618 Root 37 : 162.522526398456300 Change is -0.000000446026618 Root 38 : 162.522922823459500 Change is -0.000000358852130 Root 39 : 162.523080601263900 Change is -0.000000333904565 Root 40 : 162.523080601264000 Change is -0.000000333905073 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.5690 20.8756 2.6661 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.2853 0.0814 0.0239 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0528 1.5015 0.0000 2.2573 0.8816 6 1.5015 -0.0528 0.0000 2.2573 0.8816 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 1.0658 1.1360 0.5000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1026 0.0105 0.0366 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1811 0.0328 0.0497 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.0203 -0.5774 0.0000 0.3338 0.3799 6 -0.5774 0.0203 0.0000 0.3338 0.3799 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4900 0.2401 0.2424 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.8823 -0.0662 0.0000 6 -0.0662 -1.8823 0.0000 7 1.7882 -0.0421 0.0000 8 -0.0421 -1.7882 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.6690 0.0000 0.0000 0.0000 2 -0.7144 -0.7144 0.2674 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.1804 0.0000 0.0000 0.0000 4 0.2471 0.2471 3.6394 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -0.0662 -1.8823 6 0.0000 0.0000 0.0000 0.0000 -1.8823 0.0662 7 0.0000 0.0000 0.0000 0.0000 -0.0455 -1.9293 8 0.0000 0.0000 0.0000 0.0000 -1.9293 0.0455 9 0.0000 0.0000 -3.1944 0.0000 0.0000 0.0000 10 0.0930 0.0930 0.1945 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -70.2491 70.2496 0.0000 0.0002 6 70.2496 -70.2491 0.0000 0.0002 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.4688 0.4688 0.3125 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0517 -0.0517 -0.0344 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.0011 -0.8670 0.0000 0.8681 0.5787 6 -0.8670 -0.0011 0.0000 0.8681 0.5787 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.5222 0.5222 0.3482 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.2129 eV 237.84 nm f=2.6661 =0.000 1 -> 2 0.69355 1 -> 4 -0.13165 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 10.7968 eV 114.83 nm f=0.0000 =0.000 1 -> 3 0.70561 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 11.9673 eV 103.60 nm f=0.0239 =0.000 1 -> 2 0.13010 1 -> 4 0.69411 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.1397 eV 81.89 nm f=0.0000 =0.000 1 -> 5 0.70562 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9411 eV 77.78 nm f=0.8816 =0.000 1 -> 6 0.68961 1 -> 7 -0.15618 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9411 eV 77.78 nm f=0.8816 =0.000 1 -> 6 0.15618 1 -> 7 0.68961 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.1562 eV 76.74 nm f=0.0000 =0.000 1 -> 8 0.67017 1 -> 9 -0.22545 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.1562 eV 76.74 nm f=0.0000 =0.000 1 -> 8 0.22545 1 -> 9 0.67017 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 17.9669 eV 69.01 nm f=0.5000 =0.000 1 -> 10 0.70532 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.2330 eV 37.31 nm f=0.0000 =0.000 1 -> 11 0.70703 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.411017087411 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:17:34 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12372533D+02 Leave Link 801 at Fri Dec 4 13:17:34 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 33276843 LASXX= 166635 LTotXX= 166635 LenRXX= 340516 LTotAB= 173881 MaxLAS= 173110 LenRXY= 0 NonZer= 507151 LenScr= 1441792 LnRSAI= 173110 LnScr1= 720896 LExtra= 0 Total= 2676314 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2974931713D+00 E2= -0.1219588890D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1139075578D+01 E2 = -0.1219588890D+00 EUMP2 = -0.93223074766068D+00 Leave Link 804 at Fri Dec 4 13:17:35 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.36281937D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.6637528D-01 conv= 1.00D-06. RLE energy= -0.1702902087 E3= -0.71514195D-01 EUMP3= -0.10037449426D+01 E4(DQ)= -0.32444794D-01 UMP4(DQ)= -0.10361897366D+01 E4(SDQ)= -0.46396572D-01 UMP4(SDQ)= -0.10501415144D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15657732 E(Corr)= -0.96684917468 NORM(A)= 0.13412367D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0061334D-01 conv= 1.00D-06. RLE energy= -0.2074398201 DE(Corr)= -0.19261195 E(CORR)= -1.0028838095 Delta=-3.60D-02 NORM(A)= 0.14736929D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1108005D-01 conv= 1.00D-06. RLE energy= -0.1748658428 DE(Corr)= -0.18697484 E(CORR)= -0.99724669413 Delta= 5.64D-03 NORM(A)= 0.13427371D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.8532754D-02 conv= 1.00D-06. RLE energy= -0.1947287166 DE(Corr)= -0.18961355 E(CORR)= -0.99988540797 Delta=-2.64D-03 NORM(A)= 0.14214498D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.7167765D-02 conv= 1.00D-06. RLE energy= -0.1894114423 DE(Corr)= -0.18989938 E(CORR)= -1.0001712368 Delta=-2.86D-04 NORM(A)= 0.13991658D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8604367D-03 conv= 1.00D-06. RLE energy= -0.1899362165 DE(Corr)= -0.18990770 E(CORR)= -1.0001795588 Delta=-8.32D-06 NORM(A)= 0.14013702D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.9174100D-05 conv= 1.00D-06. RLE energy= -0.1899226856 DE(Corr)= -0.18993529 E(CORR)= -1.0002071501 Delta=-2.76D-05 NORM(A)= 0.14013193D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.4853154D-05 conv= 1.00D-06. RLE energy= -0.1899404402 DE(Corr)= -0.18993834 E(CORR)= -1.0002101949 Delta=-3.04D-06 NORM(A)= 0.14013905D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5770768D-05 conv= 1.00D-06. RLE energy= -0.1899371847 DE(Corr)= -0.18993744 E(CORR)= -1.0002092937 Delta= 9.01D-07 NORM(A)= 0.14013777D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.3634783D-06 conv= 1.00D-06. RLE energy= -0.1899374128 DE(Corr)= -0.18993769 E(CORR)= -1.0002095517 Delta=-2.58D-07 NORM(A)= 0.14013787D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8693761D-06 conv= 1.00D-06. RLE energy= -0.1899376933 DE(Corr)= -0.18993769 E(CORR)= -1.0002095454 Delta= 6.26D-09 NORM(A)= 0.14013798D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0665669D-07 conv= 1.00D-06. RLE energy= -0.1899376786 DE(Corr)= -0.18993768 E(CORR)= -1.0002095354 Delta= 1.00D-08 NORM(A)= 0.14013798D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7265473D-08 conv= 1.00D-06. RLE energy= -0.1899376776 DE(Corr)= -0.18993768 E(CORR)= -1.0002095347 Delta= 6.43D-10 NORM(A)= 0.14013798D+01 CI/CC converged in 13 iterations to DelEn= 6.43D-10 Conv= 1.00D-08 ErrA1= 1.73D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.166817D+00 ABAB 1 1 2 2 -0.925791D+00 ABAB 1 1 2 4 -0.146726D+00 ABAB 1 1 4 2 -0.146726D+00 Largest amplitude= 9.26D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.533044163196 Root 2 = 15.587792612134 Root 3 = 17.295494109935 Root 4 = 20.073673104930 Root 5 = 20.916051394091 Root 6 = 20.916051394091 Root 7 = 21.151149493743 Root 8 = 21.151149493743 Root 9 = 23.023951065373 Root 10 = 38.440208273624 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.05D-01 Max= 7.52D-02 Root I= 2 Norm= 4.71D-01 Max= 1.93D-01 Root I= 3 Norm= 4.87D-01 Max= 1.34D-01 Root I= 4 Norm= 3.50D-01 Max= 1.54D-01 Root I= 5 Norm= 3.67D-01 Max= 1.78D-01 Root I= 6 Norm= 3.67D-01 Max= 1.77D-01 Root I= 7 Norm= 3.75D-01 Max= 1.79D-01 Root I= 8 Norm= 3.75D-01 Max= 1.77D-01 Root I= 9 Norm= 4.07D-01 Max= 1.57D-01 Root I= 10 Norm= 5.81D-01 Max= 2.08D-01 Root I= 11 Norm= 8.53D-01 Max= 7.64D-01 Root I= 12 Norm= 8.53D-01 Max= 7.57D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 9.155477131384 Root 2 = 11.826198434285 Root 3 = 13.159692105140 Root 4 = 13.345680023522 Root 5 = 16.551907834906 Root 6 = 16.551907834906 Root 7 = 16.625345497549 Root 8 = 16.629367878984 Root 9 = 16.629367878984 Root 10 = 17.726318823437 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.41D-01 Max= 4.41D-02 Root I= 2 Norm= 4.01D-01 Max= 1.25D-01 Root I= 3 Norm= 1.48D-01 Max= 6.51D-02 Root I= 4 Norm= 1.51D-01 Max= 9.13D-02 Root I= 5 Norm= 1.79D-01 Max= 3.80D-02 Root I= 6 Norm= 1.78D-01 Max= 4.02D-02 Root I= 7 Norm= 2.13D-01 Max= 4.98D-02 Root I= 8 Norm= 1.07D-01 Max= 4.97D-02 Root I= 9 Norm= 1.07D-01 Max= 3.78D-02 Root I= 10 Norm= 2.63D-01 Max= 9.71D-02 Root I= 11 Norm= 6.88D-01 Max= 3.48D-01 Root I= 12 Norm= 6.88D-01 Max= 4.20D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 9.059604126693 Root 2 = 9.715729660651 Root 3 = 12.962999523854 Root 4 = 13.044249204789 Root 5 = 16.107686393441 Root 6 = 16.266136988756 Root 7 = 16.266136988756 Root 8 = 16.419022294829 Root 9 = 16.419022294829 Root 10 = 16.431176252113 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 2.53D-02 Max= 5.91D-03 Root I= 2 Norm= 2.46D-01 Max= 5.41D-02 Root I= 3 Norm= 3.26D-02 Max= 6.84D-03 Root I= 4 Norm= 3.51D-02 Max= 8.49D-03 Root I= 5 Norm= 4.33D-02 Max= 8.33D-03 Root I= 6 Norm= 4.63D-02 Max= 9.98D-03 Root I= 7 Norm= 4.67D-02 Max= 9.67D-03 Root I= 8 Norm= 2.49D-02 Max= 6.85D-03 Root I= 9 Norm= 2.49D-02 Max= 6.20D-03 Root I= 10 Norm= 9.30D-02 Max= 2.21D-02 Root I= 11 Norm= 6.77D-01 Max= 3.10D-01 Root I= 12 Norm= 6.77D-01 Max= 4.01D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 9.059573150841 Root 2 = 9.323279696531 Root 3 = 12.955543305898 Root 4 = 12.993056226862 Root 5 = 16.083490447697 Root 6 = 16.244431815207 Root 7 = 16.244431815207 Root 8 = 16.312026506388 Root 9 = 16.397688131621 Root 10 = 16.397688131621 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.82D-03 Max= 1.07D-03 Root I= 2 Norm= 1.71D-01 Max= 3.05D-02 Root I= 3 Norm= 5.05D-03 Max= 1.42D-03 Root I= 4 Norm= 9.43D-03 Max= 2.36D-03 Root I= 5 Norm= 8.62D-03 Max= 1.79D-03 Root I= 6 Norm= 1.14D-02 Max= 2.84D-03 Root I= 7 Norm= 1.15D-02 Max= 2.85D-03 Root I= 8 Norm= 2.30D-02 Max= 3.99D-03 Root I= 9 Norm= 5.18D-03 Max= 1.00D-03 Root I= 10 Norm= 5.18D-03 Max= 9.79D-04 Root I= 11 Norm= 6.25D-01 Max= 3.60D-01 Root I= 12 Norm= 6.25D-01 Max= 3.69D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 9.059695001206 Root 2 = 9.084664679346 Root 3 = 12.954655409575 Root 4 = 12.990346166537 Root 5 = 16.076424012058 Root 6 = 16.232362760180 Root 7 = 16.232362760186 Root 8 = 16.293976114922 Root 9 = 16.395624730278 Root 10 = 16.395624730278 Norms of the Right Residuals Root I= 1 Norm= 5.61D-04 Max= 9.11D-05 Root I= 2 Norm= 2.28D-02 Max= 4.24D-03 Root I= 3 Norm= 6.83D-04 Max= 1.39D-04 Root I= 4 Norm= 1.16D-03 Max= 2.85D-04 Root I= 5 Norm= 2.28D-03 Max= 4.00D-04 Root I= 6 Norm= 2.06D-03 Max= 4.65D-04 Root I= 7 Norm= 2.06D-03 Max= 4.55D-04 Root I= 8 Norm= 6.50D-03 Max= 1.13D-03 Root I= 9 Norm= 8.63D-04 Max= 1.68D-04 Root I= 10 Norm= 8.65D-04 Max= 1.68D-04 New vectors created: 10 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 68, NOld= 58, NNew= 10 Right eigenvalues (eV) at iteration 6 Root 1 = 9.059659708037 Root 2 = 9.077838968508 Root 3 = 12.954611693220 Root 4 = 12.990317282316 Root 5 = 16.075646529402 Root 6 = 16.231991473695 Root 7 = 16.231991473695 Root 8 = 16.288850589058 Root 9 = 16.395551808620 Root 10 = 16.395551808620 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.49D-05 Max= 7.84D-06 Root I= 2 Norm= 2.45D-03 Max= 5.81D-04 Root I= 3 Norm= 7.43D-05 Max= 1.11D-05 Root I= 4 Norm= 1.81D-04 Max= 4.41D-05 Root I= 5 Norm= 3.93D-04 Max= 6.15D-05 Root I= 6 Norm= 4.14D-04 Max= 8.69D-05 Root I= 7 Norm= 5.14D-04 Max= 9.81D-05 Root I= 8 Norm= 1.14D-03 Max= 2.13D-04 Root I= 9 Norm= 9.04D-05 Max= 1.42D-05 Root I= 10 Norm= 9.04D-05 Max= 1.46D-05 Root I= 11 Norm= 6.25D-01 Max= 3.34D-01 Root I= 12 Norm= 6.25D-01 Max= 3.15D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 68, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 9.059657549979 Root 2 = 9.077969405647 Root 3 = 12.954604009397 Root 4 = 12.990313956808 Root 5 = 16.075629727421 Root 6 = 16.231971780696 Root 7 = 16.231971780701 Root 8 = 16.288751005576 Root 9 = 16.395578553312 Root 10 = 16.395578553312 Norms of the Right Residuals Root I= 1 Norm= 5.57D-06 Max= 1.10D-06 Root I= 2 Norm= 3.10D-04 Max= 4.99D-05 Root I= 3 Norm= 8.29D-06 Max= 1.83D-06 Root I= 4 Norm= 2.39D-05 Max= 6.68D-06 Root I= 5 Norm= 4.81D-05 Max= 6.22D-06 Root I= 6 Norm= 3.76D-05 Max= 5.42D-06 Root I= 7 Norm= 3.77D-05 Max= 5.77D-06 Root I= 8 Norm= 1.86D-04 Max= 3.81D-05 Root I= 9 Norm= 2.45D-05 Max= 4.64D-06 Root I= 10 Norm= 2.45D-05 Max= 4.23D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 89, NOld= 80, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 9.059657663339 Root 2 = 9.077952292273 Root 3 = 12.954604919704 Root 4 = 12.990314543743 Root 5 = 16.075620493686 Root 6 = 16.231963566994 Root 7 = 16.231963566994 Root 8 = 16.288754605393 Root 9 = 16.395581798517 Root 10 = 16.395581798653 Norms of the Right Residuals Root I= 1 Norm= 2.23D-06 Max= 4.47D-07 Root I= 2 Norm= 4.09D-05 Max= 4.81D-06 Root I= 3 Norm= 9.77D-07 Max= 2.05D-07 Root I= 4 Norm= 2.19D-06 Max= 4.37D-07 Root I= 5 Norm= 5.44D-06 Max= 1.19D-06 Root I= 6 Norm= 6.41D-06 Max= 1.31D-06 Root I= 7 Norm= 8.41D-06 Max= 1.73D-06 Root I= 8 Norm= 2.16D-05 Max= 3.45D-06 Root I= 9 Norm= 3.85D-06 Max= 7.82D-07 Root I= 10 Norm= 3.85D-06 Max= 6.69D-07 New vectors created: 7 Right Eigenvector. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 96, NOld= 89, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 9.059657663354 Root 2 = 9.077949572758 Root 3 = 12.954604948877 Root 4 = 12.990314578897 Root 5 = 16.075620049358 Root 6 = 16.231962407485 Root 7 = 16.231962407485 Root 8 = 16.288753047519 Root 9 = 16.395581571866 Root 10 = 16.395581572520 Norms of the Right Residuals Root I= 1 Norm= 2.23D-06 Max= 4.47D-07 Root I= 2 Norm= 3.62D-06 Max= 9.00D-07 Root I= 3 Norm= 8.65D-07 Max= 1.55D-07 Root I= 4 Norm= 1.56D-06 Max= 3.44D-07 Root I= 5 Norm= 5.57D-07 Max= 1.25D-07 Root I= 6 Norm= 1.53D-06 Max= 2.24D-07 Root I= 7 Norm= 1.74D-06 Max= 2.28D-07 Root I= 8 Norm= 2.39D-06 Max= 5.02D-07 Root I= 9 Norm= 5.47D-07 Max= 9.18D-08 Root I= 10 Norm= 5.44D-07 Max= 8.16D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 100, NOld= 96, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 9.059657663355 Root 2 = 9.077949572758 Root 3 = 12.954604948877 Root 4 = 12.990314578897 Root 5 = 16.075620049358 Root 6 = 16.231962452708 Root 7 = 16.231962452708 Root 8 = 16.288753047519 Root 9 = 16.395581563076 Root 10 = 16.395581564750 Norms of the Right Residuals Root I= 1 Norm= 2.23D-06 Max= 4.47D-07 Root I= 2 Norm= 3.62D-06 Max= 9.00D-07 Root I= 3 Norm= 8.65D-07 Max= 1.55D-07 Root I= 4 Norm= 1.56D-06 Max= 3.44D-07 Root I= 5 Norm= 5.57D-07 Max= 1.25D-07 Root I= 6 Norm= 2.82D-07 Max= 3.51D-08 Root I= 7 Norm= 2.36D-07 Max= 3.07D-08 Root I= 8 Norm= 2.39D-06 Max= 5.02D-07 Root I= 9 Norm= 1.97D-07 Max= 2.27D-08 Root I= 10 Norm= 2.26D-07 Max= 2.53D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 104, NOld= 100, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.059657663354 Root 2 = 9.077949572758 Root 3 = 12.954604948877 Root 4 = 12.990314578897 Root 5 = 16.075620049358 Root 6 = 16.231962462105 Root 7 = 16.231962463566 Root 8 = 16.288753047519 Root 9 = 16.395581553065 Root 10 = 16.395581555408 Norms of the Right Residuals Root I= 1 Norm= 2.23D-06 Max= 4.47D-07 Root I= 2 Norm= 3.62D-06 Max= 9.00D-07 Root I= 3 Norm= 8.65D-07 Max= 1.55D-07 Root I= 4 Norm= 1.56D-06 Max= 3.44D-07 Root I= 5 Norm= 5.57D-07 Max= 1.25D-07 Root I= 6 Norm= 1.90D-07 Max= 3.08D-08 Root I= 7 Norm= 2.13D-07 Max= 3.78D-08 Root I= 8 Norm= 2.39D-06 Max= 5.02D-07 Root I= 9 Norm= 2.32D-07 Max= 2.53D-08 Root I= 10 Norm= 2.10D-07 Max= 2.49D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 108, NOld= 104, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 9.059657663355 Root 2 = 9.077949572758 Root 3 = 12.954604948877 Root 4 = 12.990314578897 Root 5 = 16.075620049358 Root 6 = 16.231962463893 Root 7 = 16.231962463893 Root 8 = 16.288753047519 Root 9 = 16.395581554196 Root 10 = 16.395581554196 Norms of the Right Residuals Root I= 1 Norm= 2.23D-06 Max= 4.47D-07 Root I= 2 Norm= 3.62D-06 Max= 9.00D-07 Root I= 3 Norm= 8.65D-07 Max= 1.55D-07 Root I= 4 Norm= 1.56D-06 Max= 3.44D-07 Root I= 5 Norm= 5.57D-07 Max= 1.25D-07 Root I= 6 Norm= 1.68D-07 Max= 3.15D-08 Root I= 7 Norm= 1.38D-07 Max= 2.13D-08 Root I= 8 Norm= 2.39D-06 Max= 5.02D-07 Root I= 9 Norm= 2.41D-07 Max= 2.47D-08 Root I= 10 Norm= 2.37D-07 Max= 2.86D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 108, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 9.059657663354 Root 2 = 9.077949572758 Root 3 = 12.954604948877 Root 4 = 12.990314578897 Root 5 = 16.075620049358 Root 6 = 16.231962464068 Root 7 = 16.231962464068 Root 8 = 16.288753047519 Root 9 = 16.395581553759 Root 10 = 16.395581554572 Norms of the Right Residuals Root I= 1 Norm= 2.23D-06 Max= 4.47D-07 Root I= 2 Norm= 3.62D-06 Max= 9.00D-07 Root I= 3 Norm= 8.65D-07 Max= 1.55D-07 Root I= 4 Norm= 1.56D-06 Max= 3.44D-07 Root I= 5 Norm= 5.57D-07 Max= 1.25D-07 Root I= 6 Norm= 1.57D-07 Max= 2.70D-08 Root I= 7 Norm= 1.33D-07 Max= 1.88D-08 Root I= 8 Norm= 2.39D-06 Max= 5.02D-07 Root I= 9 Norm= 2.18D-07 Max= 2.89D-08 Root I= 10 Norm= 2.05D-07 Max= 2.58D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 111, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 9.059657663355 Root 2 = 9.077949572758 Root 3 = 12.954604948877 Root 4 = 12.990314578897 Root 5 = 16.075620049358 Root 6 = 16.231962464067 Root 7 = 16.231962464067 Root 8 = 16.288753047519 Root 9 = 16.395581553238 Root 10 = 16.395581554657 Norms of the Right Residuals Root I= 1 Norm= 2.23D-06 Max= 4.47D-07 Root I= 2 Norm= 3.62D-06 Max= 9.00D-07 Root I= 3 Norm= 8.65D-07 Max= 1.55D-07 Root I= 4 Norm= 1.56D-06 Max= 3.44D-07 Root I= 5 Norm= 5.57D-07 Max= 1.25D-07 Root I= 6 Norm= 1.55D-07 Max= 2.74D-08 Root I= 7 Norm= 1.40D-07 Max= 1.90D-08 Root I= 8 Norm= 2.39D-06 Max= 5.02D-07 Root I= 9 Norm= 1.92D-07 Max= 2.36D-08 Root I= 10 Norm= 1.84D-07 Max= 2.38D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.332936307459 9.059657663355 136.853060180744 2 0.333608522790 9.077949572758 136.577303661243 3 0.476072992660 12.954604948877 95.706652600587 4 0.477385297473 12.990314578897 95.443560499618 5 0.590768192157 16.075620049358 77.125602098909 6 0.596513670429 16.231962464067 76.382746581915 7 0.596513670429 16.231962464067 76.382746581915 8 0.598600686060 16.288753047519 76.116438858334 9 0.602526561578 16.395581553238 75.620487836562 10 0.602526561630 16.395581554657 75.620487830016 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.0597 eV 136.85 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.637013 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.637013 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.283413 1 1 1 1 3 1 2 1 -0.283413 ---------------------------------------------- Excited State 2: Singlet-A 9.0779 eV 136.58 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.225568 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.225568 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.936736 ---------------------------------------------- Excited State 3: Singlet-A 12.9546 eV 95.71 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.107080 1 1 4 1 -0.511025 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.107080 1 1 4 1 -0.511025 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.451373 1 1 1 1 2 1 5 1 -0.110057 1 1 1 1 3 1 2 1 0.451373 1 1 1 1 5 1 2 1 -0.110057 ---------------------------------------------- Excited State 4: Singlet-A 12.9903 eV 95.44 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.469675 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.469675 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.277979 1 1 1 1 2 1 4 1 -0.458236 1 1 1 1 4 1 2 1 -0.458236 1 1 1 1 4 1 4 1 -0.164631 ---------------------------------------------- Excited State 5: Singlet-A 16.0756 eV 77.13 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.110348 1 1 4 1 -0.163167 1 1 10 1 0.390848 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.110348 1 1 4 1 -0.163167 1 1 10 1 0.390848 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.229495 1 1 1 1 2 1 5 1 -0.496760 1 1 1 1 3 1 2 1 -0.229495 1 1 1 1 5 1 2 1 -0.496760 ---------------------------------------------- Excited State 6: Singlet-A 16.2320 eV 76.38 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 9 1 -0.491078 Beta Singles Amplitudes I SymI A SymA Value 1 1 9 1 -0.491078 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.120502 1 1 1 1 2 1 7 1 -0.480108 1 1 1 1 6 1 2 1 0.120502 1 1 1 1 7 1 2 1 -0.480108 ---------------------------------------------- Excited State 7: Singlet-A 16.2320 eV 76.38 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.495217 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.495217 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.487260 1 1 1 1 6 1 2 1 -0.487260 ---------------------------------------------- Excited State 8: Singlet-A 16.2888 eV 76.12 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.209970 1 1 5 1 -0.506629 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.209970 1 1 5 1 -0.506629 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.181890 1 1 1 1 2 1 4 1 -0.197549 1 1 1 1 2 1 10 1 0.368546 1 1 1 1 4 1 2 1 -0.197549 1 1 1 1 10 1 2 1 0.368546 ---------------------------------------------- Excited State 9: Singlet-A 16.3956 eV 75.62 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.502456 1 1 7 1 0.106404 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.502456 1 1 7 1 0.106404 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.456490 1 1 1 1 2 1 9 1 0.140669 1 1 1 1 8 1 2 1 -0.456490 1 1 1 1 9 1 2 1 0.140669 ---------------------------------------------- Excited State 10: Singlet-A 16.3956 eV 75.62 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.252952 1 1 7 1 -0.446989 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.252952 1 1 7 1 -0.446989 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.271763 1 1 1 1 2 1 9 1 -0.392831 1 1 1 1 8 1 2 1 -0.271763 1 1 1 1 9 1 2 1 -0.392831 Total Energy, E(EOM-CCSD) = -0.397682973116 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:18:28 2020, MaxMem= 33554432 cpu: 7.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 60 6.614041 Leave Link 108 at Fri Dec 4 13:18:28 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.500000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.500000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 81.8702205 81.8702205 Leave Link 202 at Fri Dec 4 13:18:28 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1511934882 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:18:28 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:18:29 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:18:29 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:18:29 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.938747519677055 Leave Link 401 at Fri Dec 4 13:18:29 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071328. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.808143365172273 DIIS: error= 1.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.808143365172273 IErMin= 1 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-07 BMatP= 3.63D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.190 Goal= None Shift= 0.000 RMSDP=3.54D-05 MaxDP=7.02D-04 OVMax= 8.15D-04 Cycle 2 Pass 1 IDiag 1: E=-0.808144447528738 Delta-E= -0.000001082356 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.808144447528738 IErMin= 2 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 3.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D+00 0.119D+01 Coeff: -0.190D+00 0.119D+01 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=9.30D-06 MaxDP=1.91D-04 DE=-1.08D-06 OVMax= 2.07D-04 Cycle 3 Pass 1 IDiag 1: E=-0.808144497567782 Delta-E= -0.000000050039 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.808144497567782 IErMin= 3 ErrMin= 2.67D-06 ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-01-0.203D+00 0.118D+01 Coeff: 0.256D-01-0.203D+00 0.118D+01 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=8.87D-07 MaxDP=1.84D-05 DE=-5.00D-08 OVMax= 1.78D-05 Cycle 4 Pass 1 IDiag 1: E=-0.808144497910827 Delta-E= -0.000000000343 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.808144497910827 IErMin= 4 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-13 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-02 0.314D-01-0.202D+00 0.117D+01 Coeff: -0.378D-02 0.314D-01-0.202D+00 0.117D+01 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=4.96D-08 MaxDP=8.40D-07 DE=-3.43D-10 OVMax= 9.94D-07 Cycle 5 Pass 1 IDiag 1: E=-0.808144497911868 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.808144497911868 IErMin= 5 ErrMin= 4.51D-08 ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-14 BMatP= 3.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-03 0.452D-02-0.286D-01 0.117D+00 0.908D+00 Coeff: -0.547D-03 0.452D-02-0.286D-01 0.117D+00 0.908D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=5.32D-09 MaxDP=1.42D-07 DE=-1.04D-12 OVMax= 4.80D-07 SCF Done: E(RHF) = -0.808144497912 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.1943 KE= 6.766494216086D-01 PE=-1.968327194821D+00 EE= 3.323397871316D-01 Leave Link 502 at Fri Dec 4 13:18:30 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12366855D+02 Leave Link 801 at Fri Dec 4 13:18:30 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 7 New state 10 was old state 11 Excitation Energies [eV] at current iteration: Root 1 : 5.203979257068853 Root 2 : 10.741876634038360 Root 3 : 11.959304648700880 Root 4 : 15.230911441416180 Root 5 : 15.943290426121760 Root 6 : 15.943290426121870 Root 7 : 16.120503465326600 Root 8 : 16.120503465326600 Root 9 : 17.781918445985940 Root 10 : 33.254196907062910 Root 11 : 33.287087048200760 Root 12 : 48.981410352619330 Root 13 : 50.453797193296990 Root 14 : 50.453797193299030 Root 15 : 50.931411503484790 Root 16 : 50.931411503485780 Root 17 : 53.186146042147450 Root 18 : 56.325265836794130 Root 19 : 56.325265836794170 Root 20 : 56.330016031107730 Root 21 : 56.330016031107730 Root 22 : 56.348366448770750 Root 23 : 56.348366448770930 Root 24 : 56.350727489121310 Root 25 : 56.350727489121400 Root 26 : 56.379872578937450 Root 27 : 56.698167864964350 Root 28 : 82.719167263388480 Root 29 : 83.375973502573100 Root 30 : 118.067031916905100 Root 31 : 119.436891982144000 Root 32 : 119.436891982148700 Root 33 : 119.933444908943500 Root 34 : 119.933444908945600 Root 35 : 122.492421322171200 Root 36 : 162.510043423149500 Root 37 : 162.510043423150400 Root 38 : 162.510242901790100 Root 39 : 162.510542514099500 Root 40 : 162.510542514099900 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.351519315298103 Root 6 not converged, maximum delta is 0.351519315298103 Root 7 not converged, maximum delta is 0.121860541901425 Root 8 not converged, maximum delta is 0.121860541901424 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.203945491577867 Change is -0.000033765490986 Root 2 : 10.741830835784150 Change is -0.000045798254214 Root 3 : 11.959250954605370 Change is -0.000053694095508 Root 4 : 15.230904719947380 Change is -0.000006721468798 Root 5 : 15.943284415799100 Change is -0.000006010322669 Root 6 : 15.943284415799210 Change is -0.000006010322654 Root 7 : 16.120495909709950 Change is -0.000007555616646 Root 8 : 16.120495909710030 Change is -0.000007555616568 Root 9 : 17.781904174399050 Change is -0.000014271586885 Root 10 : 33.254078320463480 Change is -0.000118586599423 Root 11 : 33.286962968997630 Change is -0.000124079203124 Root 12 : 48.981347260979130 Change is -0.000063091640201 Root 13 : 50.453732826163940 Change is -0.000064367133044 Root 14 : 50.453732826165980 Change is -0.000064367133050 Root 15 : 50.931347411396510 Change is -0.000064092088279 Root 16 : 50.931347411397450 Change is -0.000064092088328 Root 17 : 53.186073590975930 Change is -0.000072451171513 Root 18 : 56.325130498802760 Change is -0.000135337991371 Root 19 : 56.325130498802960 Change is -0.000135337991213 Root 20 : 56.329886428385680 Change is -0.000129602722056 Root 21 : 56.329886428385750 Change is -0.000129602721983 Root 22 : 56.348228204900610 Change is -0.000138243870315 Root 23 : 56.348228204900780 Change is -0.000138243869977 Root 24 : 56.350590308930530 Change is -0.000137180190779 Root 25 : 56.350590308930630 Change is -0.000137180190766 Root 26 : 56.379745712347940 Change is -0.000126866589509 Root 27 : 56.698033638756640 Change is -0.000134226207703 Root 28 : 82.718498918498000 Change is -0.000668344890479 Root 29 : 83.375304580828440 Change is -0.000668921744663 Root 30 : 118.066596080431300 Change is -0.000435836473780 Root 31 : 119.436451608256700 Change is -0.000440373887341 Root 32 : 119.436451608261500 Change is -0.000440373887244 Root 33 : 119.933001083828100 Change is -0.000443825115393 Root 34 : 119.933001083830200 Change is -0.000443825115369 Root 35 : 122.491982237938700 Change is -0.000439084232541 Root 36 : 162.510043016287500 Change is -0.000000406861943 Root 37 : 162.510043016288500 Change is -0.000000406861895 Root 38 : 162.510242529227200 Change is -0.000000372562908 Root 39 : 162.510542204483900 Change is -0.000000309615593 Root 40 : 162.510542204484000 Change is -0.000000309615980 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.6315 21.4505 2.7348 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.3028 0.0917 0.0269 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.0046 1.5017 0.0000 2.2553 0.8809 6 -1.5017 -0.0046 0.0000 2.2553 0.8809 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 1.0949 1.1989 0.5223 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0979 0.0096 0.0334 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1809 0.0327 0.0496 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0018 -0.5777 0.0000 0.3338 0.3798 6 0.5777 0.0018 0.0000 0.3338 0.3798 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4930 0.2430 0.2479 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.9106 0.0059 0.0000 6 -0.0059 1.9106 0.0000 7 -0.5798 1.7250 0.0000 8 1.7250 0.5798 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.6474 0.0000 0.0000 0.0000 2 -0.7123 -0.7123 0.2645 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.1962 0.0000 0.0000 0.0000 4 -0.2410 -0.2410 -3.7049 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0059 -1.9106 6 0.0000 0.0000 0.0000 0.0000 1.9106 0.0059 7 0.0000 0.0000 0.0000 0.0000 1.8513 0.6222 8 0.0000 0.0000 0.0000 0.0000 0.6222 -1.8513 9 0.0000 0.0000 -3.2604 0.0000 0.0000 0.0000 10 0.0992 0.0992 0.1536 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0001 -0.0001 0.0000 0.0000 90.00 8 -0.0001 0.0001 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 6.2410 -6.2189 0.0000 0.0074 6 -6.2189 6.2410 0.0000 0.0074 7 0.0034 -0.0034 0.0000 0.0000 8 -0.0034 0.0034 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.4533 0.4533 0.3022 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0548 -0.0548 -0.0365 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 -0.8676 0.0000 0.8676 0.5784 6 -0.8676 0.0000 0.0000 0.8676 0.5784 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.5398 0.5398 0.3598 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.2039 eV 238.25 nm f=2.7348 =0.000 1 -> 2 0.69321 1 -> 4 -0.13315 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 10.7418 eV 115.42 nm f=0.0000 =0.000 1 -> 3 0.70580 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 11.9593 eV 103.67 nm f=0.0269 =0.000 1 -> 2 0.13153 1 -> 4 0.69381 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.2309 eV 81.40 nm f=0.0000 =0.000 1 -> 5 0.70580 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9433 eV 77.77 nm f=0.8809 =0.000 1 -> 6 0.68505 1 -> 7 0.17514 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9433 eV 77.77 nm f=0.8809 =0.000 1 -> 6 0.17514 1 -> 7 -0.68505 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.1205 eV 76.91 nm f=0.0000 =0.000 1 -> 8 0.69009 1 -> 9 0.15406 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.1205 eV 76.91 nm f=0.0000 =0.000 1 -> 8 0.15406 1 -> 9 -0.69009 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 17.7819 eV 69.72 nm f=0.5223 =0.000 1 -> 10 0.70527 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.2541 eV 37.28 nm f=0.0000 =0.000 1 -> 12 0.70704 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.413920447074 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:18:30 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12366855D+02 Leave Link 801 at Fri Dec 4 13:18:30 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 33277135 LASXX= 166635 LTotXX= 166635 LenRXX= 340516 LTotAB= 173881 MaxLAS= 164710 LenRXY= 0 NonZer= 507151 LenScr= 1441792 LnRSAI= 164710 LnScr1= 720896 LExtra= 0 Total= 2667914 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.3117570938D+00 E2= -0.1250792680D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1145319647D+01 E2 = -0.1250792680D+00 EUMP2 = -0.93322376589993D+00 Leave Link 804 at Fri Dec 4 13:18:31 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.38994349D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.6718715D-01 conv= 1.00D-06. RLE energy= -0.1726700552 E3= -0.74115673D-01 EUMP3= -0.10073394393D+01 E4(DQ)= -0.32668218D-01 UMP4(DQ)= -0.10400076575D+01 E4(SDQ)= -0.47235054D-01 UMP4(SDQ)= -0.10545744935D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15955785 E(Corr)= -0.96770235267 NORM(A)= 0.13475687D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0131789D-01 conv= 1.00D-06. RLE energy= -0.2097020595 DE(Corr)= -0.19538086 E(CORR)= -1.0035253602 Delta=-3.58D-02 NORM(A)= 0.14784788D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1440365D-01 conv= 1.00D-06. RLE energy= -0.1763684578 DE(Corr)= -0.18852869 E(CORR)= -0.99667318622 Delta= 6.85D-03 NORM(A)= 0.13448580D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.3072796D-02 conv= 1.00D-06. RLE energy= -0.1969352125 DE(Corr)= -0.19204790 E(CORR)= -1.0001923980 Delta=-3.52D-03 NORM(A)= 0.14260810D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8387663D-02 conv= 1.00D-06. RLE energy= -0.1914326787 DE(Corr)= -0.19185271 E(CORR)= -0.99999720354 Delta= 1.95D-04 NORM(A)= 0.14031070D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2702459D-03 conv= 1.00D-06. RLE energy= -0.1920194530 DE(Corr)= -0.19200636 E(CORR)= -1.0001508611 Delta=-1.54D-04 NORM(A)= 0.14055585D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.0168125D-05 conv= 1.00D-06. RLE energy= -0.1920062350 DE(Corr)= -0.19201908 E(CORR)= -1.0001635828 Delta=-1.27D-05 NORM(A)= 0.14055095D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.9870828D-05 conv= 1.00D-06. RLE energy= -0.1920237787 DE(Corr)= -0.19202263 E(CORR)= -1.0001671327 Delta=-3.55D-06 NORM(A)= 0.14055795D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7388400D-05 conv= 1.00D-06. RLE energy= -0.1920223344 DE(Corr)= -0.19202127 E(CORR)= -1.0001657694 Delta= 1.36D-06 NORM(A)= 0.14055740D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.2108550D-06 conv= 1.00D-06. RLE energy= -0.1920211358 DE(Corr)= -0.19202145 E(CORR)= -1.0001659440 Delta=-1.75D-07 NORM(A)= 0.14055694D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4769574D-06 conv= 1.00D-06. RLE energy= -0.1920215740 DE(Corr)= -0.19202158 E(CORR)= -1.0001660819 Delta=-1.38D-07 NORM(A)= 0.14055711D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.0343736D-08 conv= 1.00D-06. RLE energy= -0.1920215594 DE(Corr)= -0.19202156 E(CORR)= -1.0001660571 Delta= 2.49D-08 NORM(A)= 0.14055711D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3872410D-08 conv= 1.00D-06. RLE energy= -0.1920215586 DE(Corr)= -0.19202156 E(CORR)= -1.0001660558 Delta= 1.29D-09 NORM(A)= 0.14055711D+01 CI/CC converged in 13 iterations to DelEn= 1.29D-09 Conv= 1.00D-08 ErrA1= 1.39D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.167733D+00 ABAB 1 1 2 2 -0.931807D+00 ABAB 1 1 2 4 -0.146704D+00 ABAB 1 1 4 2 -0.146704D+00 Largest amplitude= 9.32D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.574125731839 Root 2 = 15.583828434331 Root 3 = 17.346878396128 Root 4 = 20.223901158359 Root 5 = 20.974327404201 Root 6 = 20.974327404201 Root 7 = 21.170000771540 Root 8 = 21.170000771540 Root 9 = 22.893825451554 Root 10 = 38.518587187854 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.02D-01 Max= 7.39D-02 Root I= 2 Norm= 4.71D-01 Max= 1.93D-01 Root I= 3 Norm= 4.89D-01 Max= 1.34D-01 Root I= 4 Norm= 3.53D-01 Max= 1.55D-01 Root I= 5 Norm= 3.89D-01 Max= 1.88D-01 Root I= 6 Norm= 3.89D-01 Max= 1.61D-01 Root I= 7 Norm= 1.27D+00 Max= 4.43D-01 Root I= 8 Norm= 7.46D+00 Max= 2.74D+00 Root I= 9 Norm= 4.08D-01 Max= 1.57D-01 Root I= 10 Norm= 5.83D-01 Max= 2.09D-01 Root I= 11 Norm= 9.01D-01 Max= 8.12D-01 Root I= 12 Norm= 9.01D-01 Max= 7.47D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 9.210549340955 Root 2 = 11.585658730799 Root 3 = 13.135780777894 Root 4 = 13.293045905424 Root 5 = 16.544122191531 Root 6 = 16.544122191531 Root 7 = 16.590099540654 Root 8 = 16.624787919961 Root 9 = 16.624787919961 Root 10 = 17.946749323143 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.38D-01 Max= 4.38D-02 Root I= 2 Norm= 3.99D-01 Max= 1.20D-01 Root I= 3 Norm= 1.42D-01 Max= 6.42D-02 Root I= 4 Norm= 1.29D-01 Max= 8.92D-02 Root I= 5 Norm= 2.15D-01 Max= 4.83D-02 Root I= 6 Norm= 1.17D-01 Max= 3.35D-02 Root I= 7 Norm= 2.09D-01 Max= 4.89D-02 Root I= 8 Norm= 9.98D-02 Max= 4.11D-02 Root I= 9 Norm= 9.98D-02 Max= 3.84D-02 Root I= 10 Norm= 2.69D-01 Max= 1.04D-01 Root I= 11 Norm= 6.41D-01 Max= 2.92D-01 Root I= 12 Norm= 6.41D-01 Max= 2.93D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 9.115763344820 Root 2 = 9.658424292448 Root 3 = 12.950782684184 Root 4 = 13.022047215287 Root 5 = 16.097010614786 Root 6 = 16.267619100813 Root 7 = 16.267619100814 Root 8 = 16.416214400537 Root 9 = 16.416214400537 Root 10 = 16.446561013759 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 2.49D-02 Max= 5.80D-03 Root I= 2 Norm= 2.28D-01 Max= 4.78D-02 Root I= 3 Norm= 3.19D-02 Max= 6.57D-03 Root I= 4 Norm= 3.62D-02 Max= 7.77D-03 Root I= 5 Norm= 4.25D-02 Max= 8.47D-03 Root I= 6 Norm= 3.80D-02 Max= 7.36D-03 Root I= 7 Norm= 3.81D-02 Max= 6.87D-03 Root I= 8 Norm= 2.27D-02 Max= 5.11D-03 Root I= 9 Norm= 2.27D-02 Max= 5.39D-03 Root I= 10 Norm= 1.04D-01 Max= 2.71D-02 Root I= 11 Norm= 6.26D-01 Max= 3.27D-01 Root I= 12 Norm= 6.26D-01 Max= 3.45D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 9.115783919784 Root 2 = 9.170893201653 Root 3 = 12.943628884936 Root 4 = 12.975905786447 Root 5 = 16.073032202310 Root 6 = 16.246357128042 Root 7 = 16.246357128042 Root 8 = 16.307919733468 Root 9 = 16.394638092516 Root 10 = 16.394638092516 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.89D-03 Max= 1.11D-03 Root I= 2 Norm= 5.43D-02 Max= 8.37D-03 Root I= 3 Norm= 5.17D-03 Max= 1.46D-03 Root I= 4 Norm= 7.03D-03 Max= 2.13D-03 Root I= 5 Norm= 8.74D-03 Max= 1.83D-03 Root I= 6 Norm= 1.10D-02 Max= 2.71D-03 Root I= 7 Norm= 1.16D-02 Max= 2.93D-03 Root I= 8 Norm= 2.36D-02 Max= 4.34D-03 Root I= 9 Norm= 5.14D-03 Max= 1.10D-03 Root I= 10 Norm= 5.14D-03 Max= 1.11D-03 Root I= 11 Norm= 6.28D-01 Max= 3.71D-01 Root I= 12 Norm= 6.28D-01 Max= 3.56D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 9.115894847605 Root 2 = 9.131878525566 Root 3 = 12.942898695162 Root 4 = 12.972359189187 Root 5 = 16.065717072886 Root 6 = 16.234427519010 Root 7 = 16.234427519010 Root 8 = 16.289900461177 Root 9 = 16.392622841052 Root 10 = 16.392622841052 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.65D-04 Max= 9.65D-05 Root I= 2 Norm= 6.45D-03 Max= 1.42D-03 Root I= 3 Norm= 7.04D-04 Max= 1.48D-04 Root I= 4 Norm= 9.52D-04 Max= 2.00D-04 Root I= 5 Norm= 2.30D-03 Max= 4.52D-04 Root I= 6 Norm= 2.49D-03 Max= 4.50D-04 Root I= 7 Norm= 2.71D-03 Max= 6.47D-04 Root I= 8 Norm= 6.78D-03 Max= 1.15D-03 Root I= 9 Norm= 8.63D-04 Max= 1.33D-04 Root I= 10 Norm= 8.63D-04 Max= 1.47D-04 Root I= 11 Norm= 6.33D-01 Max= 3.30D-01 Root I= 12 Norm= 6.33D-01 Max= 3.65D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 9.115852669164 Root 2 = 9.131437582661 Root 3 = 12.942911993454 Root 4 = 12.972188218430 Root 5 = 16.064926721882 Root 6 = 16.234074623574 Root 7 = 16.234074623574 Root 8 = 16.284369747292 Root 9 = 16.392542604630 Root 10 = 16.392542604630 Norms of the Right Residuals Root I= 1 Norm= 5.58D-05 Max= 7.96D-06 Root I= 2 Norm= 6.82D-04 Max= 1.47D-04 Root I= 3 Norm= 7.49D-05 Max= 1.16D-05 Root I= 4 Norm= 1.19D-04 Max= 2.51D-05 Root I= 5 Norm= 3.94D-04 Max= 6.56D-05 Root I= 6 Norm= 2.59D-04 Max= 4.90D-05 Root I= 7 Norm= 2.53D-04 Max= 5.44D-05 Root I= 8 Norm= 1.35D-03 Max= 2.04D-04 Root I= 9 Norm= 8.67D-05 Max= 1.77D-05 Root I= 10 Norm= 8.67D-05 Max= 1.40D-05 New vectors created: 10 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 70, NNew= 10 Right eigenvalues (eV) at iteration 7 Root 1 = 9.115850137377 Root 2 = 9.131483900290 Root 3 = 12.942910322143 Root 4 = 12.972168872139 Root 5 = 16.064922253410 Root 6 = 16.234056690243 Root 7 = 16.234056690601 Root 8 = 16.284179150268 Root 9 = 16.392570484337 Root 10 = 16.392570484337 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.64D-06 Max= 1.11D-06 Root I= 2 Norm= 9.47D-05 Max= 1.41D-05 Root I= 3 Norm= 8.60D-06 Max= 1.85D-06 Root I= 4 Norm= 1.82D-05 Max= 4.62D-06 Root I= 5 Norm= 5.02D-05 Max= 7.02D-06 Root I= 6 Norm= 3.22D-05 Max= 4.78D-06 Root I= 7 Norm= 3.22D-05 Max= 4.34D-06 Root I= 8 Norm= 1.69D-04 Max= 3.60D-05 Root I= 9 Norm= 2.05D-05 Max= 3.56D-06 Root I= 10 Norm= 2.05D-05 Max= 3.69D-06 Root I= 11 Norm= 6.75D-01 Max= 3.43D-01 Root I= 12 Norm= 6.75D-01 Max= 3.64D-01 New vectors created: 10 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 90, NOld= 80, NNew= 10 Right eigenvalues (eV) at iteration 8 Root 1 = 9.115850014681 Root 2 = 9.131479459242 Root 3 = 12.942910935312 Root 4 = 12.972172810775 Root 5 = 16.064913682548 Root 6 = 16.234048588607 Root 7 = 16.234048588607 Root 8 = 16.284194595669 Root 9 = 16.392572393947 Root 10 = 16.392572393947 Norms of the Right Residuals Root I= 1 Norm= 4.55D-06 Max= 1.02D-06 Root I= 2 Norm= 1.24D-05 Max= 1.91D-06 Root I= 3 Norm= 7.26D-06 Max= 1.73D-06 Root I= 4 Norm= 2.33D-06 Max= 4.53D-07 Root I= 5 Norm= 5.54D-06 Max= 1.28D-06 Root I= 6 Norm= 6.56D-06 Max= 1.34D-06 Root I= 7 Norm= 6.63D-06 Max= 1.37D-06 Root I= 8 Norm= 2.14D-05 Max= 4.62D-06 Root I= 9 Norm= 2.96D-06 Max= 5.24D-07 Root I= 10 Norm= 2.96D-06 Max= 5.08D-07 New vectors created: 8 Right Eigenvector. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 98, NOld= 90, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 9.115850021926 Root 2 = 9.131480269230 Root 3 = 12.942910984631 Root 4 = 12.972173144873 Root 5 = 16.064913274020 Root 6 = 16.234047505288 Root 7 = 16.234047505885 Root 8 = 16.284194840705 Root 9 = 16.392572170399 Root 10 = 16.392572170399 Norms of the Right Residuals Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 Root I= 6 Norm= 1.54D-06 Max= 2.22D-07 Root I= 7 Norm= 1.54D-06 Max= 2.08D-07 Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 Root I= 9 Norm= 4.41D-07 Max= 6.71D-08 Root I= 10 Norm= 4.46D-07 Max= 6.72D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 102, NOld= 98, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 9.115850021926 Root 2 = 9.131480269230 Root 3 = 12.942910984631 Root 4 = 12.972173144873 Root 5 = 16.064913274020 Root 6 = 16.234047545883 Root 7 = 16.234047548515 Root 8 = 16.284194840705 Root 9 = 16.392572179860 Root 10 = 16.392572180740 Norms of the Right Residuals Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 Root I= 6 Norm= 3.03D-07 Max= 3.71D-08 Root I= 7 Norm= 2.10D-07 Max= 2.40D-08 Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 Root I= 9 Norm= 2.80D-07 Max= 3.23D-08 Root I= 10 Norm= 2.76D-07 Max= 3.26D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 102, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.115850021926 Root 2 = 9.131480269230 Root 3 = 12.942910984631 Root 4 = 12.972173144873 Root 5 = 16.064913274020 Root 6 = 16.234047555291 Root 7 = 16.234047555291 Root 8 = 16.284194840705 Root 9 = 16.392572169526 Root 10 = 16.392572178265 Norms of the Right Residuals Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 Root I= 6 Norm= 2.23D-07 Max= 3.00D-08 Root I= 7 Norm= 2.38D-07 Max= 3.70D-08 Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 Root I= 9 Norm= 1.74D-07 Max= 2.31D-08 Root I= 10 Norm= 2.10D-07 Max= 2.73D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 110, NOld= 106, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 9.115850021926 Root 2 = 9.131480269230 Root 3 = 12.942910984631 Root 4 = 12.972173144873 Root 5 = 16.064913274020 Root 6 = 16.234047555598 Root 7 = 16.234047555598 Root 8 = 16.284194840705 Root 9 = 16.392572172017 Root 10 = 16.392572172678 Norms of the Right Residuals Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 Root I= 6 Norm= 1.64D-07 Max= 1.76D-08 Root I= 7 Norm= 1.98D-07 Max= 2.66D-08 Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 Root I= 9 Norm= 2.10D-07 Max= 2.91D-08 Root I= 10 Norm= 2.25D-07 Max= 2.61D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 112, NOld= 110, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 9.115850021926 Root 2 = 9.131480269230 Root 3 = 12.942910984631 Root 4 = 12.972173144873 Root 5 = 16.064913274020 Root 6 = 16.234047555468 Root 7 = 16.234047555912 Root 8 = 16.284194840705 Root 9 = 16.392572172220 Root 10 = 16.392572172562 Norms of the Right Residuals Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 Root I= 6 Norm= 1.96D-07 Max= 2.78D-08 Root I= 7 Norm= 1.74D-07 Max= 1.98D-08 Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 Root I= 9 Norm= 2.79D-07 Max= 3.80D-08 Root I= 10 Norm= 2.90D-07 Max= 3.60D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 112, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 9.115850021926 Root 2 = 9.131480269230 Root 3 = 12.942910984631 Root 4 = 12.972173144873 Root 5 = 16.064913274020 Root 6 = 16.234047555405 Root 7 = 16.234047555964 Root 8 = 16.284194840705 Root 9 = 16.392572172487 Root 10 = 16.392572172620 Norms of the Right Residuals Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 Root I= 6 Norm= 1.92D-07 Max= 2.58D-08 Root I= 7 Norm= 1.70D-07 Max= 2.04D-08 Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 Root I= 9 Norm= 3.73D-07 Max= 4.83D-08 Root I= 10 Norm= 3.72D-07 Max= 4.48D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 114, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 9.115850021926 Root 2 = 9.131480269230 Root 3 = 12.942910984631 Root 4 = 12.972173144873 Root 5 = 16.064913274020 Root 6 = 16.234047555433 Root 7 = 16.234047555960 Root 8 = 16.284194840705 Root 9 = 16.392572172266 Root 10 = 16.392572172266 Norms of the Right Residuals Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 Root I= 6 Norm= 1.89D-07 Max= 2.51D-08 Root I= 7 Norm= 1.73D-07 Max= 2.11D-08 Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 Root I= 9 Norm= 1.88D-07 Max= 2.24D-08 Root I= 10 Norm= 1.02D-07 Max= 1.14D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 116, NNew= 1 Right eigenvalues (eV) at iteration 16 Root 1 = 9.115850021926 Root 2 = 9.131480269230 Root 3 = 12.942910984631 Root 4 = 12.972173144873 Root 5 = 16.064913274020 Root 6 = 16.234047555478 Root 7 = 16.234047555936 Root 8 = 16.284194840705 Root 9 = 16.392572172010 Root 10 = 16.392572172010 Norms of the Right Residuals Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 Root I= 6 Norm= 1.92D-07 Max= 2.49D-08 Root I= 7 Norm= 1.77D-07 Max= 2.11D-08 Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 Root I= 9 Norm= 1.67D-07 Max= 2.18D-08 Root I= 10 Norm= 8.48D-08 Max= 1.15D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.335001338729 9.115850021926 136.009464003665 2 0.335575739773 9.131480269230 135.776658204897 3 0.475643247363 12.942910984631 95.793123887837 4 0.476718612011 12.972173144873 95.577037214467 5 0.590374725386 16.064913274020 77.177003963355 6 0.596590296132 16.234047555478 76.372936027383 7 0.596590296148 16.234047555936 76.372936025226 8 0.598433175034 16.284194840705 76.137745068046 9 0.602415968848 16.392572172010 75.634370397159 10 0.602415968848 16.392572172010 75.634370397159 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.1159 eV 136.01 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.636501 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.636501 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.285307 1 1 1 1 3 1 2 1 0.285307 ---------------------------------------------- Excited State 2: Singlet-A 9.1315 eV 135.78 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.225674 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.225674 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.936989 ---------------------------------------------- Excited State 3: Singlet-A 12.9429 eV 95.79 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.110322 1 1 4 1 -0.508231 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.110322 1 1 4 1 -0.508231 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.454495 1 1 1 1 2 1 5 1 0.105893 1 1 1 1 3 1 2 1 0.454495 1 1 1 1 5 1 2 1 0.105893 ---------------------------------------------- Excited State 4: Singlet-A 12.9722 eV 95.58 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.470547 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.470547 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.279188 1 1 1 1 2 1 4 1 -0.457519 1 1 1 1 4 1 2 1 -0.457519 1 1 1 1 4 1 4 1 -0.163307 ---------------------------------------------- Excited State 5: Singlet-A 16.0649 eV 77.18 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.106851 1 1 4 1 0.170264 1 1 10 1 -0.396664 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.106851 1 1 4 1 0.170264 1 1 10 1 -0.396664 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.225372 1 1 1 1 2 1 5 1 -0.492670 1 1 1 1 3 1 2 1 0.225372 1 1 1 1 5 1 2 1 -0.492670 ---------------------------------------------- Excited State 6: Singlet-A 16.2340 eV 76.37 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.335943 1 1 9 1 -0.366919 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.335943 1 1 9 1 -0.366919 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.311296 1 1 1 1 2 1 7 1 0.384435 1 1 1 1 6 1 2 1 0.311296 1 1 1 1 7 1 2 1 0.384435 ---------------------------------------------- Excited State 7: Singlet-A 16.2340 eV 76.37 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.143579 1 1 9 1 0.476311 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.143579 1 1 9 1 0.476311 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.489548 1 1 1 1 6 1 2 1 -0.489548 ---------------------------------------------- Excited State 8: Singlet-A 16.2842 eV 76.14 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.207598 1 1 5 1 0.501321 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.207598 1 1 5 1 0.501321 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.176912 1 1 1 1 2 1 4 1 -0.202183 1 1 1 1 2 1 10 1 0.375680 1 1 1 1 4 1 2 1 -0.202183 1 1 1 1 10 1 2 1 0.375680 ---------------------------------------------- Excited State 9: Singlet-A 16.3926 eV 75.63 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.188337 1 1 7 1 0.475798 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.188337 1 1 7 1 0.475798 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.467278 1 1 1 1 2 1 9 1 0.108487 1 1 1 1 8 1 2 1 -0.467278 1 1 1 1 9 1 2 1 0.108487 ---------------------------------------------- Excited State 10: Singlet-A 16.3926 eV 75.63 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.502000 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.502000 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.161772 1 1 1 1 2 1 9 1 -0.451606 1 1 1 1 8 1 2 1 0.161772 1 1 1 1 9 1 2 1 -0.451606 Total Energy, E(EOM-CCSD) = -0.397750086919 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:19:05 2020, MaxMem= 33554432 cpu: 7.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 61 6.708528 Leave Link 108 at Fri Dec 4 13:19:05 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.550000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.550000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 79.5802579 79.5802579 Leave Link 202 at Fri Dec 4 13:19:05 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1490640024 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:19:05 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:19:05 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:19:05 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:19:05 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479197 trying DSYEV. Harris En=-0.937869339982839 Leave Link 401 at Fri Dec 4 13:19:06 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071246. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.806094973818214 DIIS: error= 1.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.806094973818214 IErMin= 1 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 3.25D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.187 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=6.61D-04 OVMax= 7.70D-04 Cycle 2 Pass 1 IDiag 1: E=-0.806095944609446 Delta-E= -0.000000970791 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.806095944609446 IErMin= 2 ErrMin= 2.25D-05 ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D+00 0.119D+01 Coeff: -0.191D+00 0.119D+01 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=8.82D-06 MaxDP=1.78D-04 DE=-9.71D-07 OVMax= 1.95D-04 Cycle 3 Pass 1 IDiag 1: E=-0.806095988991691 Delta-E= -0.000000044382 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.806095988991691 IErMin= 3 ErrMin= 2.51D-06 ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-11 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-01-0.199D+00 0.117D+01 Coeff: 0.254D-01-0.199D+00 0.117D+01 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=8.04D-07 MaxDP=1.71D-05 DE=-4.44D-08 OVMax= 1.62D-05 Cycle 4 Pass 1 IDiag 1: E=-0.806095989275306 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.806095989275306 IErMin= 4 ErrMin= 2.47D-07 ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-13 BMatP= 9.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02 0.126D-01-0.933D-01 0.108D+01 Coeff: -0.144D-02 0.126D-01-0.933D-01 0.108D+01 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=5.06D-08 MaxDP=1.33D-06 DE=-2.84D-10 OVMax= 3.27D-06 Cycle 5 Pass 1 IDiag 1: E=-0.806095989274277 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin=-0.806095989275306 IErMin= 4 ErrMin= 2.47D-07 ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-13 BMatP= 5.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-02 0.195D-01-0.126D+00 0.640D+00 0.469D+00 Coeff: -0.238D-02 0.195D-01-0.126D+00 0.640D+00 0.469D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=4.92D-07 DE= 1.03D-12 OVMax= 2.02D-06 Cycle 6 Pass 1 IDiag 1: E=-0.806095989277492 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.806095989277492 IErMin= 6 ErrMin= 1.27D-08 ErrMax= 1.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-15 BMatP= 5.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-03-0.228D-02 0.150D-01-0.111D+00-0.384D-01 0.114D+01 Coeff: 0.277D-03-0.228D-02 0.150D-01-0.111D+00-0.384D-01 0.114D+01 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=2.65D-09 MaxDP=4.74D-08 DE=-3.21D-12 OVMax= 8.24D-08 SCF Done: E(RHF) = -0.806095989277 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.1884 KE= 6.782981437428D-01 PE=-1.964580421321D+00 EE= 3.311222858808D-01 Leave Link 502 at Fri Dec 4 13:19:06 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12361158D+02 Leave Link 801 at Fri Dec 4 13:19:06 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 5.196005508999892 Root 2 : 10.690100344128900 Root 3 : 11.953627651807630 Root 4 : 15.315861579547680 Root 5 : 15.944133052854210 Root 6 : 15.944133052854340 Root 7 : 16.087818818152670 Root 8 : 16.087818818152690 Root 9 : 17.605498837627650 Root 10 : 33.246236824939450 Root 11 : 33.262185691483050 Root 12 : 49.095987080321020 Root 13 : 50.470345395400480 Root 14 : 50.470345395401670 Root 15 : 50.887567487185140 Root 16 : 50.887567487185470 Root 17 : 53.006661959519950 Root 18 : 56.310949668822220 Root 19 : 56.310949668822300 Root 20 : 56.317067620229770 Root 21 : 56.317067620229820 Root 22 : 56.334803252523280 Root 23 : 56.334803252523300 Root 24 : 56.337070706164040 Root 25 : 56.337070706164080 Root 26 : 56.362481157564780 Root 27 : 56.596003531427690 Root 28 : 82.782089445520130 Root 29 : 83.297138046792530 Root 30 : 118.130311990850700 Root 31 : 119.453664226081500 Root 32 : 119.453664226085400 Root 33 : 119.889525390707400 Root 34 : 119.889525390708600 Root 35 : 122.255777023246700 Root 36 : 162.498279801443500 Root 37 : 162.498279801443600 Root 38 : 162.498337027101400 Root 39 : 162.498729352188000 Root 40 : 162.498729352188000 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.092953581719831 Root 6 not converged, maximum delta is 0.092953581719831 New state 7 was old state 8 Root 7 not converged, maximum delta is 0.110452891711957 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.110452891711957 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.195971972864069 Change is -0.000033536135824 Root 2 : 10.690054902947490 Change is -0.000045441181407 Root 3 : 11.953573593138380 Change is -0.000054058669257 Root 4 : 15.315854903335130 Change is -0.000006676212555 Root 5 : 15.944127047725260 Change is -0.000006005128947 Root 6 : 15.944127047725510 Change is -0.000006005128829 Root 7 : 16.087811300670350 Change is -0.000007517482344 Root 8 : 16.087811300670450 Change is -0.000007517482224 Root 9 : 17.605484538972400 Change is -0.000014298655247 Root 10 : 33.246112591788920 Change is -0.000124233150532 Root 11 : 33.262066564537650 Change is -0.000119126945402 Root 12 : 49.095923648350010 Change is -0.000063431971006 Root 13 : 50.470280898286050 Change is -0.000064497114433 Root 14 : 50.470280898287310 Change is -0.000064497114354 Root 15 : 50.887503305620400 Change is -0.000064181565070 Root 16 : 50.887503305620480 Change is -0.000064181564671 Root 17 : 53.006591273084570 Change is -0.000070686435380 Root 18 : 56.310813797640440 Change is -0.000135871181781 Root 19 : 56.310813797640590 Change is -0.000135871181708 Root 20 : 56.316937091124820 Change is -0.000130529104947 Root 21 : 56.316937091124930 Change is -0.000130529104887 Root 22 : 56.334664724900940 Change is -0.000138527622343 Root 23 : 56.334664724901010 Change is -0.000138527622295 Root 24 : 56.336933175481790 Change is -0.000137530682253 Root 25 : 56.336933175481790 Change is -0.000137530682289 Root 26 : 56.362353278947670 Change is -0.000127878617115 Root 27 : 56.595867461225470 Change is -0.000136070202219 Root 28 : 82.781419102369580 Change is -0.000670343150546 Root 29 : 83.296466499686350 Change is -0.000671547106180 Root 30 : 118.129874899273000 Change is -0.000437091577708 Root 31 : 119.453222486770000 Change is -0.000441739311507 Root 32 : 119.453222486773700 Change is -0.000441739311676 Root 33 : 119.889080334594500 Change is -0.000445056112918 Root 34 : 119.889080334595700 Change is -0.000445056112870 Root 35 : 122.255336340407900 Change is -0.000440682838734 Root 36 : 162.498279429659000 Change is -0.000000371784463 Root 37 : 162.498279429659000 Change is -0.000000371784584 Root 38 : 162.498336722270200 Change is -0.000000304831233 Root 39 : 162.498729065018900 Change is -0.000000287169015 Root 40 : 162.498729065019000 Change is -0.000000287168991 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.6938 22.0319 2.8046 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.3219 0.1036 0.0303 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.5937 1.3787 0.0000 2.2534 0.8802 6 1.3787 -0.5937 0.0000 2.2534 0.8802 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 1.1240 1.2634 0.5450 10 0.0000 0.0000 -0.2122 0.0450 0.0367 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0933 0.0087 0.0304 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1803 0.0325 0.0493 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.2285 -0.5306 0.0000 0.3337 0.3797 6 -0.5306 0.2285 0.0000 0.3337 0.3797 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4960 0.2460 0.2534 10 0.0000 0.0000 -0.0273 0.0007 0.0004 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.7798 -0.7664 0.0000 6 -0.7664 -1.7798 0.0000 7 -1.8063 0.4044 0.0000 8 0.4044 1.8063 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.6257 0.0000 0.0000 0.0000 2 -0.7108 -0.7108 0.2580 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.2096 0.0000 0.0000 0.0000 4 0.2343 0.2343 3.7701 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -0.7664 -1.7798 6 0.0000 0.0000 0.0000 0.0000 -1.7798 0.7664 7 0.0000 0.0000 0.0000 0.0000 0.4318 1.9290 8 0.0000 0.0000 0.0000 0.0000 1.9290 -0.4318 9 0.0000 0.0000 -3.3271 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.1834 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -747.2184 747.2183 0.0000 0.0000 6 747.2183 -747.2184 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.4378 0.4378 0.2919 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0580 -0.0580 -0.0387 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.1356 -0.7316 0.0000 0.8672 0.5781 6 -0.7316 -0.1356 0.0000 0.8672 0.5781 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.5575 0.5575 0.3716 10 0.0000 0.0000 0.0058 -0.0058 -0.0039 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.1960 eV 238.62 nm f=2.8046 =0.000 1 -> 2 0.69287 1 -> 4 -0.13468 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 10.6901 eV 115.98 nm f=0.0000 =0.000 1 -> 3 0.70596 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 11.9536 eV 103.72 nm f=0.0303 =0.000 1 -> 2 0.13298 1 -> 4 0.69351 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.3159 eV 80.95 nm f=0.0000 =0.000 1 -> 5 0.70596 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9441 eV 77.76 nm f=0.8802 =0.000 1 -> 6 0.69979 1 -> 7 -0.10124 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9441 eV 77.76 nm f=0.8802 =0.000 1 -> 6 0.10124 1 -> 7 0.69979 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.0878 eV 77.07 nm f=0.0000 =0.000 1 -> 8 0.58325 1 -> 9 0.39972 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.0878 eV 77.07 nm f=0.0000 =0.000 1 -> 8 -0.39972 1 -> 9 0.58325 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 17.6055 eV 70.42 nm f=0.5450 =0.000 1 -> 10 0.70522 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.2461 eV 37.29 nm f=0.0367 =0.000 1 -> 11 0.70632 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.415676220554 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:19:08 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12361158D+02 Leave Link 801 at Fri Dec 4 13:19:08 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 33277163 LASXX= 166635 LTotXX= 166635 LenRXX= 340516 LTotAB= 173881 MaxLAS= 164710 LenRXY= 0 NonZer= 507151 LenScr= 1441792 LnRSAI= 164710 LnScr1= 720896 LExtra= 0 Total= 2667914 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.3264611399D+00 E2= -0.1282352017D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1151720947D+01 E2 = -0.1282352017D+00 EUMP2 = -0.93433119098297D+00 Leave Link 804 at Fri Dec 4 13:19:08 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.41863810D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.6744139D-01 conv= 1.00D-06. RLE energy= -0.1749075979 E3= -0.76759014D-01 EUMP3= -0.10110902047D+01 E4(DQ)= -0.32793490D-01 UMP4(DQ)= -0.10438836947D+01 E4(SDQ)= -0.47985413D-01 UMP4(SDQ)= -0.10590756178D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.16245839 E(Corr)= -0.96855438419 NORM(A)= 0.13533252D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0231867D-01 conv= 1.00D-06. RLE energy= -0.2119186845 DE(Corr)= -0.19806179 E(CORR)= -1.0041577786 Delta=-3.56D-02 NORM(A)= 0.14830637D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1793698D-01 conv= 1.00D-06. RLE energy= -0.1777805800 DE(Corr)= -0.18998990 E(CORR)= -0.99608588607 Delta= 8.07D-03 NORM(A)= 0.13466416D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.7821112D-02 conv= 1.00D-06. RLE energy= -0.1990622409 DE(Corr)= -0.19443809 E(CORR)= -1.0005340746 Delta=-4.45D-03 NORM(A)= 0.14303846D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.9596696D-02 conv= 1.00D-06. RLE energy= -0.1933805476 DE(Corr)= -0.19372591 E(CORR)= -0.99982189548 Delta= 7.12D-04 NORM(A)= 0.14067555D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.6975337D-03 conv= 1.00D-06. RLE energy= -0.1940301085 DE(Corr)= -0.19403580 E(CORR)= -1.0001317923 Delta=-3.10D-04 NORM(A)= 0.14094552D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.0653493D-05 conv= 1.00D-06. RLE energy= -0.1940171412 DE(Corr)= -0.19403020 E(CORR)= -1.0001261865 Delta= 5.61D-06 NORM(A)= 0.14094076D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.1537813D-05 conv= 1.00D-06. RLE energy= -0.1940353901 DE(Corr)= -0.19403424 E(CORR)= -1.0001302284 Delta=-4.04D-06 NORM(A)= 0.14094802D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5500128D-05 conv= 1.00D-06. RLE energy= -0.1940321743 DE(Corr)= -0.19403234 E(CORR)= -1.0001283286 Delta= 1.90D-06 NORM(A)= 0.14094678D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2995129D-06 conv= 1.00D-06. RLE energy= -0.1940326962 DE(Corr)= -0.19403278 E(CORR)= -1.0001287648 Delta=-4.36D-07 NORM(A)= 0.14094700D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2305207D-07 conv= 1.00D-06. RLE energy= -0.1940327403 DE(Corr)= -0.19403274 E(CORR)= -1.0001287253 Delta= 3.95D-08 NORM(A)= 0.14094701D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.4050485D-08 conv= 1.00D-06. RLE energy= -0.1940327325 DE(Corr)= -0.19403273 E(CORR)= -1.0001287176 Delta= 7.70D-09 NORM(A)= 0.14094701D+01 CI/CC converged in 12 iterations to DelEn= 7.70D-09 Conv= 1.00D-08 ErrA1= 8.41D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.168509D+00 ABAB 1 1 2 2 -0.937397D+00 ABAB 1 1 2 4 -0.146695D+00 ABAB 1 1 4 2 -0.146695D+00 Largest amplitude= 9.37D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.609212469838 Root 2 = 15.582255552606 Root 3 = 17.389880020632 Root 4 = 20.366230156711 Root 5 = 21.029225776388 Root 6 = 21.029225776388 Root 7 = 21.189968412673 Root 8 = 21.189968412673 Root 9 = 22.769815393517 Root 10 = 38.680393398208 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.94D-01 Max= 7.12D-02 Root I= 2 Norm= 4.76D-01 Max= 1.94D-01 Root I= 3 Norm= 4.77D-01 Max= 1.32D-01 Root I= 4 Norm= 3.57D-01 Max= 1.56D-01 Root I= 5 Norm= 4.02D-01 Max= 1.50D-01 Root I= 6 Norm= 4.02D-01 Max= 1.94D-01 Root I= 7 Norm= 3.80D-01 Max= 1.48D-01 Root I= 8 Norm= 3.80D-01 Max= 1.67D-01 Root I= 9 Norm= 4.07D-01 Max= 1.58D-01 Root I= 10 Norm= 5.92D-01 Max= 2.09D-01 Root I= 11 Norm= 9.31D-01 Max= 8.39D-01 Root I= 12 Norm= 9.31D-01 Max= 7.35D-01 Root I= 13 Norm= 8.73D-01 Max= 7.86D-01 Root I= 14 Norm= 8.73D-01 Max= 7.72D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 9.224863698695 Root 2 = 12.032851991550 Root 3 = 12.959538846690 Root 4 = 13.345346833565 Root 5 = 16.404629710802 Root 6 = 16.449304609727 Root 7 = 16.449304609727 Root 8 = 16.620283663749 Root 9 = 16.620283663749 Root 10 = 18.320146483266 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.25D-01 Max= 1.96D-02 Root I= 2 Norm= 4.77D-01 Max= 1.31D-01 Root I= 3 Norm= 1.18D-01 Max= 2.49D-02 Root I= 4 Norm= 1.27D-01 Max= 8.42D-02 Root I= 5 Norm= 1.64D-01 Max= 4.07D-02 Root I= 6 Norm= 1.05D-01 Max= 3.58D-02 Root I= 7 Norm= 1.05D-01 Max= 4.34D-02 Root I= 8 Norm= 9.99D-02 Max= 4.62D-02 Root I= 9 Norm= 9.99D-02 Max= 4.66D-02 Root I= 10 Norm= 3.12D-01 Max= 1.16D-01 Root I= 11 Norm= 6.66D-01 Max= 3.65D-01 Root I= 12 Norm= 6.66D-01 Max= 3.70D-01 Root I= 13 Norm= 6.40D-01 Max= 3.50D-01 Root I= 14 Norm= 6.40D-01 Max= 3.47D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 9.172582365271 Root 2 = 10.631328251983 Root 3 = 12.928549732074 Root 4 = 13.015309553766 Root 5 = 16.076847273667 Root 6 = 16.260862736118 Root 7 = 16.260862736118 Root 8 = 16.413488705304 Root 9 = 16.413488705304 Root 10 = 16.468729687525 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.38D-02 Max= 3.04D-03 Root I= 2 Norm= 3.50D-01 Max= 1.03D-01 Root I= 3 Norm= 1.39D-02 Max= 2.79D-03 Root I= 4 Norm= 7.93D-02 Max= 1.97D-02 Root I= 5 Norm= 3.41D-02 Max= 6.22D-03 Root I= 6 Norm= 2.14D-02 Max= 5.67D-03 Root I= 7 Norm= 2.14D-02 Max= 5.91D-03 Root I= 8 Norm= 2.50D-02 Max= 6.16D-03 Root I= 9 Norm= 2.50D-02 Max= 5.77D-03 Root I= 10 Norm= 1.26D-01 Max= 3.66D-02 Root I= 11 Norm= 6.32D-01 Max= 3.48D-01 Root I= 12 Norm= 6.32D-01 Max= 3.63D-01 Root I= 13 Norm= 6.97D-01 Max= 3.71D-01 Root I= 14 Norm= 6.97D-01 Max= 3.86D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 9.171777206949 Root 2 = 9.280477523317 Root 3 = 12.929400439813 Root 4 = 12.965957500937 Root 5 = 16.064820228817 Root 6 = 16.238186649032 Root 7 = 16.238186649032 Root 8 = 16.308918715904 Root 9 = 16.391609301587 Root 10 = 16.391609301587 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.76D-03 Max= 3.64D-04 Root I= 2 Norm= 8.50D-02 Max= 1.50D-02 Root I= 3 Norm= 1.60D-03 Max= 3.24D-04 Root I= 4 Norm= 1.24D-02 Max= 2.40D-03 Root I= 5 Norm= 7.57D-03 Max= 1.66D-03 Root I= 6 Norm= 4.86D-03 Max= 9.64D-04 Root I= 7 Norm= 4.86D-03 Max= 9.44D-04 Root I= 8 Norm= 2.66D-02 Max= 5.03D-03 Root I= 9 Norm= 5.04D-03 Max= 1.20D-03 Root I= 10 Norm= 5.04D-03 Max= 1.18D-03 Root I= 11 Norm= 6.21D-01 Max= 3.42D-01 Root I= 12 Norm= 6.21D-01 Max= 3.47D-01 Root I= 13 Norm= 6.24D-01 Max= 3.49D-01 Root I= 14 Norm= 6.24D-01 Max= 3.47D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 9.171526269130 Root 2 = 9.186104884553 Root 3 = 12.929939390121 Root 4 = 12.954312742668 Root 5 = 16.058124457258 Root 6 = 16.236254403314 Root 7 = 16.236254403314 Root 8 = 16.288667464740 Root 9 = 16.389631363553 Root 10 = 16.389631363553 Norms of the Right Residuals Root I= 1 Norm= 3.51D-04 Max= 6.27D-05 Root I= 2 Norm= 1.12D-02 Max= 2.11D-03 Root I= 3 Norm= 3.23D-04 Max= 5.34D-05 Root I= 4 Norm= 2.19D-03 Max= 7.04D-04 Root I= 5 Norm= 1.86D-03 Max= 3.90D-04 Root I= 6 Norm= 8.11D-04 Max= 1.40D-04 Root I= 7 Norm= 8.11D-04 Max= 1.41D-04 Root I= 8 Norm= 8.23D-03 Max= 1.49D-03 Root I= 9 Norm= 8.58D-04 Max= 1.43D-04 Root I= 10 Norm= 8.58D-04 Max= 1.49D-04 New vectors created: 10 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 76, NOld= 66, NNew= 10 Right eigenvalues (eV) at iteration 6 Root 1 = 9.171496042677 Root 2 = 9.184884506356 Root 3 = 12.930085144286 Root 4 = 12.953791430195 Root 5 = 16.057652346822 Root 6 = 16.236148102023 Root 7 = 16.236148102023 Root 8 = 16.281081866750 Root 9 = 16.389549687670 Root 10 = 16.389549687670 Norms of the Right Residuals Root I= 1 Norm= 3.59D-05 Max= 8.60D-06 Root I= 2 Norm= 1.96D-03 Max= 4.68D-04 Root I= 3 Norm= 3.91D-05 Max= 1.10D-05 Root I= 4 Norm= 3.18D-04 Max= 9.39D-05 Root I= 5 Norm= 2.72D-04 Max= 3.94D-05 Root I= 6 Norm= 7.60D-05 Max= 1.16D-05 Root I= 7 Norm= 7.48D-05 Max= 1.46D-05 Root I= 8 Norm= 1.52D-03 Max= 3.10D-04 Root I= 9 Norm= 8.98D-05 Max= 1.52D-05 Root I= 10 Norm= 8.98D-05 Max= 1.46D-05 New vectors created: 10 Right Eigenvector. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 86, NOld= 76, NNew= 10 Right eigenvalues (eV) at iteration 7 Root 1 = 9.171494473726 Root 2 = 9.184794497698 Root 3 = 12.930088485721 Root 4 = 12.953754326553 Root 5 = 16.057662085855 Root 6 = 16.236153692805 Root 7 = 16.236153692805 Root 8 = 16.281053777800 Root 9 = 16.389568973792 Root 10 = 16.389568973792 Norms of the Right Residuals Root I= 1 Norm= 3.17D-06 Max= 6.35D-07 Root I= 2 Norm= 1.58D-04 Max= 3.70D-05 Root I= 3 Norm= 3.36D-06 Max= 9.07D-07 Root I= 4 Norm= 4.10D-05 Max= 8.18D-06 Root I= 5 Norm= 2.19D-05 Max= 4.10D-06 Root I= 6 Norm= 1.36D-05 Max= 2.65D-06 Root I= 7 Norm= 1.35D-05 Max= 2.79D-06 Root I= 8 Norm= 1.57D-04 Max= 2.81D-05 Root I= 9 Norm= 2.56D-05 Max= 4.81D-06 Root I= 10 Norm= 2.37D-05 Max= 4.52D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 95, NOld= 86, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 9.171494513171 Root 2 = 9.184799226183 Root 3 = 12.930088330685 Root 4 = 12.953752308378 Root 5 = 16.057659116090 Root 6 = 16.236157349610 Root 7 = 16.236157349610 Root 8 = 16.281093983404 Root 9 = 16.389572625540 Root 10 = 16.389572625540 Norms of the Right Residuals Root I= 1 Norm= 1.39D-06 Max= 2.71D-07 Root I= 2 Norm= 2.49D-05 Max= 3.75D-06 Root I= 3 Norm= 3.84D-07 Max= 8.54D-08 Root I= 4 Norm= 4.03D-06 Max= 8.12D-07 Root I= 5 Norm= 2.15D-06 Max= 4.56D-07 Root I= 6 Norm= 2.67D-06 Max= 5.25D-07 Root I= 7 Norm= 2.33D-06 Max= 3.81D-07 Root I= 8 Norm= 1.88D-05 Max= 3.13D-06 Root I= 9 Norm= 3.87D-06 Max= 6.68D-07 Root I= 10 Norm= 3.84D-06 Max= 7.95D-07 New vectors created: 7 Right Eigenvector. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 102, NOld= 95, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 9.171494514472 Root 2 = 9.184801562831 Root 3 = 12.930088315573 Root 4 = 12.953752376728 Root 5 = 16.057659157778 Root 6 = 16.236157255264 Root 7 = 16.236157256194 Root 8 = 16.281095518759 Root 9 = 16.389572344809 Root 10 = 16.389572345639 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.69D-07 Root I= 2 Norm= 4.55D-06 Max= 9.19D-07 Root I= 3 Norm= 2.79D-07 Max= 3.48D-08 Root I= 4 Norm= 4.07D-06 Max= 8.00D-07 Root I= 5 Norm= 2.60D-07 Max= 3.42D-08 Root I= 6 Norm= 4.44D-07 Max= 5.16D-08 Root I= 7 Norm= 4.25D-07 Max= 4.95D-08 Root I= 8 Norm= 2.42D-06 Max= 4.84D-07 Root I= 9 Norm= 4.55D-07 Max= 7.50D-08 Root I= 10 Norm= 4.76D-07 Max= 7.33D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 102, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 9.171494514472 Root 2 = 9.184801562831 Root 3 = 12.930088315573 Root 4 = 12.953752376728 Root 5 = 16.057659157778 Root 6 = 16.236157272550 Root 7 = 16.236157273773 Root 8 = 16.281095518759 Root 9 = 16.389572355690 Root 10 = 16.389572356491 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.69D-07 Root I= 2 Norm= 4.55D-06 Max= 9.19D-07 Root I= 3 Norm= 2.79D-07 Max= 3.48D-08 Root I= 4 Norm= 4.07D-06 Max= 8.00D-07 Root I= 5 Norm= 2.60D-07 Max= 3.42D-08 Root I= 6 Norm= 1.83D-07 Max= 3.48D-08 Root I= 7 Norm= 1.60D-07 Max= 2.69D-08 Root I= 8 Norm= 2.42D-06 Max= 4.84D-07 Root I= 9 Norm= 2.04D-07 Max= 3.81D-08 Root I= 10 Norm= 1.83D-07 Max= 2.13D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 110, NOld= 106, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.171494514472 Root 2 = 9.184801562831 Root 3 = 12.930088315573 Root 4 = 12.953752376728 Root 5 = 16.057659157778 Root 6 = 16.236157268753 Root 7 = 16.236157269824 Root 8 = 16.281095518759 Root 9 = 16.389572345342 Root 10 = 16.389572351238 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.69D-07 Root I= 2 Norm= 4.55D-06 Max= 9.19D-07 Root I= 3 Norm= 2.79D-07 Max= 3.48D-08 Root I= 4 Norm= 4.07D-06 Max= 8.00D-07 Root I= 5 Norm= 2.60D-07 Max= 3.42D-08 Root I= 6 Norm= 1.55D-07 Max= 1.78D-08 Root I= 7 Norm= 1.39D-07 Max= 2.84D-08 Root I= 8 Norm= 2.42D-06 Max= 4.84D-07 Root I= 9 Norm= 1.49D-07 Max= 1.98D-08 Root I= 10 Norm= 1.66D-07 Max= 2.19D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 113, NOld= 110, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 9.171494514472 Root 2 = 9.184801562831 Root 3 = 12.930088315573 Root 4 = 12.953752376728 Root 5 = 16.057659157778 Root 6 = 16.236157269577 Root 7 = 16.236157269577 Root 8 = 16.281095518759 Root 9 = 16.389572345368 Root 10 = 16.389572348132 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.69D-07 Root I= 2 Norm= 4.55D-06 Max= 9.19D-07 Root I= 3 Norm= 2.79D-07 Max= 3.48D-08 Root I= 4 Norm= 4.07D-06 Max= 8.00D-07 Root I= 5 Norm= 2.60D-07 Max= 3.42D-08 Root I= 6 Norm= 1.69D-07 Max= 2.18D-08 Root I= 7 Norm= 1.64D-07 Max= 2.17D-08 Root I= 8 Norm= 2.42D-06 Max= 4.84D-07 Root I= 9 Norm= 1.57D-07 Max= 2.09D-08 Root I= 10 Norm= 1.64D-07 Max= 1.52D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 113, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 9.171494514472 Root 2 = 9.184801562831 Root 3 = 12.930088315572 Root 4 = 12.953752376728 Root 5 = 16.057659157778 Root 6 = 16.236157268500 Root 7 = 16.236157269590 Root 8 = 16.281095518759 Root 9 = 16.389572345779 Root 10 = 16.389572347489 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.69D-07 Root I= 2 Norm= 4.55D-06 Max= 9.19D-07 Root I= 3 Norm= 2.79D-07 Max= 3.48D-08 Root I= 4 Norm= 4.07D-06 Max= 8.00D-07 Root I= 5 Norm= 2.60D-07 Max= 3.42D-08 Root I= 6 Norm= 1.52D-07 Max= 1.93D-08 Root I= 7 Norm= 1.37D-07 Max= 2.90D-08 Root I= 8 Norm= 2.42D-06 Max= 4.84D-07 Root I= 9 Norm= 1.87D-07 Max= 2.54D-08 Root I= 10 Norm= 1.90D-07 Max= 2.13D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 116, NNew= 3 Right eigenvalues (eV) at iteration 14 Root 1 = 9.171494514472 Root 2 = 9.184801562831 Root 3 = 12.930088315573 Root 4 = 12.953752376728 Root 5 = 16.057659157778 Root 6 = 16.236157268407 Root 7 = 16.236157269641 Root 8 = 16.281095518759 Root 9 = 16.389572346936 Root 10 = 16.389572347933 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.69D-07 Root I= 2 Norm= 4.55D-06 Max= 9.19D-07 Root I= 3 Norm= 2.79D-07 Max= 3.48D-08 Root I= 4 Norm= 4.07D-06 Max= 8.00D-07 Root I= 5 Norm= 2.60D-07 Max= 3.42D-08 Root I= 6 Norm= 1.48D-07 Max= 1.87D-08 Root I= 7 Norm= 1.25D-07 Max= 1.68D-08 Root I= 8 Norm= 2.42D-06 Max= 4.84D-07 Root I= 9 Norm= 2.08D-07 Max= 3.00D-08 Root I= 10 Norm= 2.08D-07 Max= 2.93D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 119, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 9.171494514472 Root 2 = 9.184801562831 Root 3 = 12.930088315573 Root 4 = 12.953752376728 Root 5 = 16.057659157778 Root 6 = 16.236157268415 Root 7 = 16.236157269655 Root 8 = 16.281095518759 Root 9 = 16.389572346444 Root 10 = 16.389572347825 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.69D-07 Root I= 2 Norm= 4.55D-06 Max= 9.19D-07 Root I= 3 Norm= 2.79D-07 Max= 3.48D-08 Root I= 4 Norm= 4.07D-06 Max= 8.00D-07 Root I= 5 Norm= 2.60D-07 Max= 3.42D-08 Root I= 6 Norm= 1.48D-07 Max= 1.85D-08 Root I= 7 Norm= 1.25D-07 Max= 1.68D-08 Root I= 8 Norm= 2.42D-06 Max= 4.84D-07 Root I= 9 Norm= 1.53D-07 Max= 2.59D-08 Root I= 10 Norm= 1.65D-07 Max= 2.27D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.337046236292 9.171494514472 135.184279232095 2 0.337535261342 9.184801562831 134.988422660905 3 0.475172022925 12.930088315573 95.888121191467 4 0.476041661209 12.953752376728 95.712951688611 5 0.590108141508 16.057659157778 77.211869005167 6 0.596667826659 16.236157268415 76.363012190818 7 0.596667826704 16.236157269655 76.363012184987 8 0.598319277044 16.281095518759 76.152238895195 9 0.602305727282 16.389572346444 75.648213950438 10 0.602305727333 16.389572347825 75.648213944063 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.1715 eV 135.18 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.636068 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.636068 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.286869 1 1 1 1 3 1 2 1 -0.286869 ---------------------------------------------- Excited State 2: Singlet-A 9.1848 eV 134.99 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.225644 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.225644 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.937264 ---------------------------------------------- Excited State 3: Singlet-A 12.9301 eV 95.89 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.113230 1 1 4 1 -0.505443 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.113230 1 1 4 1 -0.505443 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.457595 1 1 1 1 2 1 5 1 -0.101614 1 1 1 1 3 1 2 1 0.457595 1 1 1 1 5 1 2 1 -0.101614 ---------------------------------------------- Excited State 4: Singlet-A 12.9538 eV 95.71 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.471554 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.471554 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.280113 1 1 1 1 2 1 4 1 0.456744 1 1 1 1 4 1 2 1 0.456744 1 1 1 1 4 1 4 1 0.162037 ---------------------------------------------- Excited State 5: Singlet-A 16.0577 eV 77.21 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.103219 1 1 4 1 -0.176040 1 1 10 1 0.402406 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.103219 1 1 4 1 -0.176040 1 1 10 1 0.402406 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.220356 1 1 1 1 2 1 5 1 -0.489255 1 1 1 1 3 1 2 1 -0.220356 1 1 1 1 5 1 2 1 -0.489255 ---------------------------------------------- Excited State 6: Singlet-A 16.2362 eV 76.36 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.191332 1 1 9 1 -0.459556 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.191332 1 1 9 1 -0.459556 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.252647 1 1 1 1 2 1 7 1 0.424978 1 1 1 1 6 1 2 1 0.252647 1 1 1 1 7 1 2 1 0.424978 ---------------------------------------------- Excited State 7: Singlet-A 16.2362 eV 76.36 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.474272 1 1 9 1 -0.151214 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.474272 1 1 9 1 -0.151214 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.401744 1 1 1 1 2 1 7 1 -0.288164 1 1 1 1 6 1 2 1 0.401744 1 1 1 1 7 1 2 1 -0.288164 ---------------------------------------------- Excited State 8: Singlet-A 16.2811 eV 76.15 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.204288 1 1 5 1 0.496785 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.204288 1 1 5 1 0.496785 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.171723 1 1 1 1 2 1 4 1 0.205598 1 1 1 1 2 1 10 1 -0.382722 1 1 1 1 4 1 2 1 0.205598 1 1 1 1 10 1 2 1 -0.382722 ---------------------------------------------- Excited State 9: Singlet-A 16.3896 eV 75.65 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.498964 1 1 7 1 0.105604 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.498964 1 1 7 1 0.105604 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.361284 1 1 1 1 2 1 9 1 0.318348 1 1 1 1 8 1 2 1 0.361284 1 1 1 1 9 1 2 1 0.318348 ---------------------------------------------- Excited State 10: Singlet-A 16.3896 eV 75.65 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.462765 1 1 7 1 -0.214398 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.462765 1 1 7 1 -0.214398 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 0.471343 1 1 1 1 9 1 2 1 0.471343 Total Energy, E(EOM-CCSD) = -0.397822990274 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:19:59 2020, MaxMem= 33554432 cpu: 7.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 62 6.803014 Leave Link 108 at Fri Dec 4 13:19:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.600000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.600000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 77.3850463 77.3850463 Leave Link 202 at Fri Dec 4 13:19:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1469936691 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:19:59 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:20:00 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:20:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:20:00 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.937044832822214 Leave Link 401 at Fri Dec 4 13:20:01 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071218. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.804122242737097 DIIS: error= 1.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.804122242737097 IErMin= 1 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 2.91D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.183 Goal= None Shift= 0.000 RMSDP=3.30D-05 MaxDP=6.19D-04 OVMax= 7.27D-04 Cycle 2 Pass 1 IDiag 1: E=-0.804123113909019 Delta-E= -0.000000871172 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.804123113909019 IErMin= 2 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D+00 0.119D+01 Coeff: -0.192D+00 0.119D+01 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=8.35D-06 MaxDP=1.66D-04 DE=-8.71D-07 OVMax= 1.83D-04 Cycle 3 Pass 1 IDiag 1: E=-0.804123153279266 Delta-E= -0.000000039370 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.804123153279266 IErMin= 3 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-01-0.195D+00 0.117D+01 Coeff: 0.251D-01-0.195D+00 0.117D+01 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=7.27D-07 MaxDP=1.51D-05 DE=-3.94D-08 OVMax= 1.46D-05 Cycle 4 Pass 1 IDiag 1: E=-0.804123153514336 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.804123153514336 IErMin= 4 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-13 BMatP= 8.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-02 0.318D-01-0.210D+00 0.118D+01 Coeff: -0.391D-02 0.318D-01-0.210D+00 0.118D+01 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=7.23D-07 DE=-2.35D-10 OVMax= 8.29D-07 Cycle 5 Pass 1 IDiag 1: E=-0.804123153515158 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.804123153515158 IErMin= 5 ErrMin= 1.15D-08 ErrMax= 1.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-15 BMatP= 2.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-03-0.346D-02 0.232D-01-0.187D+00 0.117D+01 Coeff: 0.425D-03-0.346D-02 0.232D-01-0.187D+00 0.117D+01 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=3.92D-09 MaxDP=5.67D-08 DE=-8.22D-13 OVMax= 8.05D-08 SCF Done: E(RHF) = -0.804123153515 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.1826 KE= 6.799437282798D-01 PE=-1.961021405353D+00 EE= 3.299608545048D-01 Leave Link 502 at Fri Dec 4 13:20:01 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12355674D+02 Leave Link 801 at Fri Dec 4 13:20:01 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 5.188974079064440 Root 2 : 10.641634430971000 Root 3 : 11.950271533420050 Root 4 : 15.393895898375780 Root 5 : 15.943720761892730 Root 6 : 15.943720761892830 Root 7 : 16.057909958354780 Root 8 : 16.057909958355030 Root 9 : 17.437916383726120 Root 10 : 33.213355330501040 Root 11 : 33.257792328439360 Root 12 : 49.216603489153170 Root 13 : 50.484730150443860 Root 14 : 50.484730150444850 Root 15 : 50.847383741488000 Root 16 : 50.847383741489580 Root 17 : 52.816761652151310 Root 18 : 56.297729558106550 Root 19 : 56.297729558106590 Root 20 : 56.304628902142030 Root 21 : 56.304628902142360 Root 22 : 56.321960781166140 Root 23 : 56.321960781166280 Root 24 : 56.324121096072560 Root 25 : 56.324121096072660 Root 26 : 56.345947187518140 Root 27 : 56.516959870255660 Root 28 : 82.835245137116330 Root 29 : 83.226211474488520 Root 30 : 118.212259876517800 Root 31 : 119.468788388207800 Root 32 : 119.468788388210400 Root 33 : 119.849070993734300 Root 34 : 119.849070993736600 Root 35 : 122.021268084566800 Root 36 : 162.487137326310000 Root 37 : 162.487198110306500 Root 38 : 162.487198110306800 Root 39 : 162.487603640040000 Root 40 : 162.487603640040400 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.335745864410912 Root 6 not converged, maximum delta is 0.335745864410912 Root 7 not converged, maximum delta is 0.278410945100195 Root 8 not converged, maximum delta is 0.278410945100195 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.188940776982534 Change is -0.000033302081906 Root 2 : 10.641589342435180 Change is -0.000045088535812 Root 3 : 11.950217065267070 Change is -0.000054468152976 Root 4 : 15.393889264310660 Change is -0.000006634065120 Root 5 : 15.943714754961730 Change is -0.000006006931009 Root 6 : 15.943714754961760 Change is -0.000006006931073 Root 7 : 16.057902474996980 Change is -0.000007483357803 Root 8 : 16.057902474997200 Change is -0.000007483357831 Root 9 : 17.437902093030450 Change is -0.000014290695672 Root 10 : 33.213230920764620 Change is -0.000124409736422 Root 11 : 33.257672671440960 Change is -0.000119656998400 Root 12 : 49.216539720175280 Change is -0.000063768977884 Root 13 : 50.484665522982200 Change is -0.000064627461661 Root 14 : 50.484665522982970 Change is -0.000064627461884 Root 15 : 50.847319457863140 Change is -0.000064283624855 Root 16 : 50.847319457864730 Change is -0.000064283624849 Root 17 : 52.816692269276230 Change is -0.000069382875082 Root 18 : 56.297593154821410 Change is -0.000136403285174 Root 19 : 56.297593154821540 Change is -0.000136403285005 Root 20 : 56.304497473681140 Change is -0.000131428461221 Root 21 : 56.304497473681170 Change is -0.000131428460859 Root 22 : 56.321821951227070 Change is -0.000138829939066 Root 23 : 56.321821951227120 Change is -0.000138829939163 Root 24 : 56.323983201073790 Change is -0.000137894998763 Root 25 : 56.323983201073950 Change is -0.000137894998702 Root 26 : 56.345818301633400 Change is -0.000128885884734 Root 27 : 56.516822360049510 Change is -0.000137510206150 Root 28 : 82.834572724248740 Change is -0.000672412867582 Root 29 : 83.225537347880400 Change is -0.000674126608125 Root 30 : 118.211821486335400 Change is -0.000438390182393 Root 31 : 119.468345266558900 Change is -0.000443121648906 Root 32 : 119.468345266561400 Change is -0.000443121648978 Root 33 : 119.848624687613400 Change is -0.000446306120929 Root 34 : 119.848624687615700 Change is -0.000446306120905 Root 35 : 122.020825796545300 Change is -0.000442288021458 Root 36 : 162.487137043570400 Change is -0.000000282739643 Root 37 : 162.487197770095400 Change is -0.000000340211110 Root 38 : 162.487197770095500 Change is -0.000000340211303 Root 39 : 162.487603373585400 Change is -0.000000266454502 Root 40 : 162.487603373585500 Change is -0.000000266454864 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.7560 22.6195 2.8755 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.3426 0.1174 0.0344 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.2228 0.8697 0.0000 2.2517 0.8795 6 0.8697 -1.2228 0.0000 2.2517 0.8795 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 1.1530 1.3293 0.5679 10 0.0000 0.0000 -0.2148 0.0462 0.0376 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0888 0.0079 0.0276 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1794 0.0322 0.0488 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.4708 -0.3348 0.0000 0.3337 0.3797 6 -0.3348 0.4708 0.0000 0.3337 0.3797 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.4990 0.2490 0.2590 10 0.0000 0.0000 -0.0288 0.0008 0.0005 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.1389 -1.6013 0.0000 6 -1.6013 -1.1389 0.0000 7 0.0555 1.8813 0.0000 8 -1.8813 0.0555 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.6040 0.0000 0.0000 0.0000 2 -0.7098 -0.7098 0.2483 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.2202 0.0000 0.0000 0.0000 4 0.2272 0.2272 3.8351 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.6013 -1.1389 6 0.0000 0.0000 0.0000 0.0000 -1.1389 1.6013 7 0.0000 0.0000 0.0000 0.0000 1.9998 -0.0590 8 0.0000 0.0000 0.0000 0.0000 0.0590 1.9998 9 0.0000 0.0000 -3.3947 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.1961 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -984.8257 984.8247 0.0000 -0.0003 6 984.8247 -984.8257 0.0000 -0.0003 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.4222 0.4222 0.2815 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0614 -0.0614 -0.0410 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5757 -0.2912 0.0000 0.8669 0.5779 6 -0.2912 -0.5757 0.0000 0.8669 0.5779 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.5753 0.5753 0.3836 10 0.0000 0.0000 0.0062 -0.0062 -0.0041 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.1889 eV 238.94 nm f=2.8755 =0.000 1 -> 2 0.69252 1 -> 4 -0.13623 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 10.6416 eV 116.51 nm f=0.0000 =0.000 1 -> 3 0.70609 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 11.9502 eV 103.75 nm f=0.0344 =0.000 1 -> 2 0.13447 1 -> 4 0.69321 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.3939 eV 80.54 nm f=0.0000 =0.000 1 -> 5 0.70609 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9437 eV 77.76 nm f=0.8795 =0.000 1 -> 6 0.53902 1 -> 7 0.45762 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9437 eV 77.76 nm f=0.8795 =0.000 1 -> 6 -0.45762 1 -> 7 0.53902 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.0579 eV 77.21 nm f=0.0000 =0.000 1 -> 8 0.68089 1 -> 9 0.19066 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.0579 eV 77.21 nm f=0.0000 =0.000 1 -> 8 -0.19066 1 -> 9 0.68089 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 17.4379 eV 71.10 nm f=0.5679 =0.000 1 -> 10 0.70517 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.2132 eV 37.33 nm f=0.0376 =0.000 1 -> 11 0.70634 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.416440677088 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:20:03 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12355674D+02 Leave Link 801 at Fri Dec 4 13:20:03 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 33277163 LASXX= 166635 LTotXX= 166635 LenRXX= 340516 LTotAB= 173881 MaxLAS= 164710 LenRXY= 0 NonZer= 507151 LenScr= 1441792 LnRSAI= 164710 LnScr1= 720896 LExtra= 0 Total= 2667914 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.3416056887D+00 E2= -0.1314249506D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1158277035D+01 E2 = -0.1314249506D+00 EUMP2 = -0.93554810407214D+00 Leave Link 804 at Fri Dec 4 13:20:03 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.44895511D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.6711287D-01 conv= 1.00D-06. RLE energy= -0.1770003761 E3= -0.79442555D-01 EUMP3= -0.10149906595D+01 E4(DQ)= -0.32813539D-01 UMP4(DQ)= -0.10478041986D+01 E4(SDQ)= -0.48640047D-01 UMP4(SDQ)= -0.10636307068D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.16527038 E(Corr)= -0.96939353493 NORM(A)= 0.13584972D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0365740D-01 conv= 1.00D-06. RLE energy= -0.2140988069 DE(Corr)= -0.20066104 E(CORR)= -1.0047841956 Delta=-3.54D-02 NORM(A)= 0.14874922D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2173226D-01 conv= 1.00D-06. RLE energy= -0.1790995156 DE(Corr)= -0.19135735 E(CORR)= -0.99548050510 Delta= 9.30D-03 NORM(A)= 0.13480842D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.2807283D-02 conv= 1.00D-06. RLE energy= -0.2011122651 DE(Corr)= -0.19678732 E(CORR)= -1.0009104707 Delta=-5.43D-03 NORM(A)= 0.14343766D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.0793371D-02 conv= 1.00D-06. RLE energy= -0.1952578843 DE(Corr)= -0.19552182 E(CORR)= -0.99964497189 Delta= 1.27D-03 NORM(A)= 0.14101286D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.1395165D-03 conv= 1.00D-06. RLE energy= -0.1959705274 DE(Corr)= -0.19599838 E(CORR)= -1.0001215352 Delta=-4.77D-04 NORM(A)= 0.14130753D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.1598122D-05 conv= 1.00D-06. RLE energy= -0.1959577242 DE(Corr)= -0.19597094 E(CORR)= -1.0000940905 Delta= 2.74D-05 NORM(A)= 0.14130289D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.4381887D-05 conv= 1.00D-06. RLE energy= -0.1959760895 DE(Corr)= -0.19597546 E(CORR)= -1.0000986162 Delta=-4.53D-06 NORM(A)= 0.14131016D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5306116D-05 conv= 1.00D-06. RLE energy= -0.1959729452 DE(Corr)= -0.19597305 E(CORR)= -1.0000962058 Delta= 2.41D-06 NORM(A)= 0.14130895D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.4859628D-06 conv= 1.00D-06. RLE energy= -0.1959734461 DE(Corr)= -0.19597357 E(CORR)= -1.0000967225 Delta=-5.17D-07 NORM(A)= 0.14130916D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.3977163D-07 conv= 1.00D-06. RLE energy= -0.1959735061 DE(Corr)= -0.19597352 E(CORR)= -1.0000966726 Delta= 4.99D-08 NORM(A)= 0.14130918D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4032286D-07 conv= 1.00D-06. RLE energy= -0.1959735083 DE(Corr)= -0.19597351 E(CORR)= -1.0000966639 Delta= 8.75D-09 NORM(A)= 0.14130918D+01 CI/CC converged in 12 iterations to DelEn= 8.75D-09 Conv= 1.00D-08 ErrA1= 1.40D-07 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.169158D+00 ABAB 1 1 2 2 -0.942586D+00 ABAB 1 1 2 4 -0.146702D+00 ABAB 1 1 4 2 -0.146702D+00 Largest amplitude= 9.43D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.648095600703 Root 2 = 15.581796538182 Root 3 = 17.442673136744 Root 4 = 20.499099703968 Root 5 = 21.080949608929 Root 6 = 21.080949608929 Root 7 = 21.210910277802 Root 8 = 21.210910277802 Root 9 = 22.653067776645 Root 10 = 38.699630489867 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.91D-01 Max= 7.07D-02 Root I= 2 Norm= 4.76D-01 Max= 1.93D-01 Root I= 3 Norm= 4.79D-01 Max= 1.33D-01 Root I= 4 Norm= 3.60D-01 Max= 1.58D-01 Root I= 5 Norm= 3.75D-01 Max= 1.52D-01 Root I= 6 Norm= 3.75D-01 Max= 1.69D-01 Root I= 7 Norm= 3.77D-01 Max= 1.30D-01 Root I= 8 Norm= 3.77D-01 Max= 1.31D-01 Root I= 9 Norm= 4.08D-01 Max= 1.59D-01 Root I= 10 Norm= 5.93D-01 Max= 2.10D-01 Root I= 11 Norm= 8.68D-01 Max= 6.73D-01 Root I= 12 Norm= 8.68D-01 Max= 7.39D-01 Root I= 13 Norm= 8.66D-01 Max= 5.79D-01 Root I= 14 Norm= 8.66D-01 Max= 5.79D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 9.280853797607 Root 2 = 11.808402528217 Root 3 = 12.938559377410 Root 4 = 13.322568733855 Root 5 = 16.384123634271 Root 6 = 16.450110697542 Root 7 = 16.450110697542 Root 8 = 16.615891727378 Root 9 = 16.615891727378 Root 10 = 18.631448133268 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.23D-01 Max= 1.92D-02 Root I= 2 Norm= 4.90D-01 Max= 1.32D-01 Root I= 3 Norm= 1.14D-01 Max= 2.68D-02 Root I= 4 Norm= 1.26D-01 Max= 8.18D-02 Root I= 5 Norm= 1.61D-01 Max= 4.16D-02 Root I= 6 Norm= 1.15D-01 Max= 3.81D-02 Root I= 7 Norm= 1.15D-01 Max= 5.16D-02 Root I= 8 Norm= 1.02D-01 Max= 4.31D-02 Root I= 9 Norm= 1.02D-01 Max= 3.64D-02 Root I= 10 Norm= 3.09D-01 Max= 1.23D-01 Root I= 11 Norm= 7.28D-01 Max= 3.94D-01 Root I= 12 Norm= 7.28D-01 Max= 4.03D-01 Root I= 13 Norm= 6.50D-01 Max= 3.89D-01 Root I= 14 Norm= 6.50D-01 Max= 3.65D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 9.227748874651 Root 2 = 10.799371798125 Root 3 = 12.914249652900 Root 4 = 12.995029516834 Root 5 = 16.073204000091 Root 6 = 16.263359164433 Root 7 = 16.263359164433 Root 8 = 16.410871225549 Root 9 = 16.410871225549 Root 10 = 16.498046562534 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.35D-02 Max= 2.91D-03 Root I= 2 Norm= 3.64D-01 Max= 1.13D-01 Root I= 3 Norm= 1.36D-02 Max= 2.61D-03 Root I= 4 Norm= 8.86D-02 Max= 2.28D-02 Root I= 5 Norm= 3.38D-02 Max= 6.26D-03 Root I= 6 Norm= 2.08D-02 Max= 5.57D-03 Root I= 7 Norm= 2.08D-02 Max= 5.75D-03 Root I= 8 Norm= 2.21D-02 Max= 5.55D-03 Root I= 9 Norm= 2.21D-02 Max= 5.49D-03 Root I= 10 Norm= 1.36D-01 Max= 4.06D-02 Root I= 11 Norm= 6.22D-01 Max= 3.43D-01 Root I= 12 Norm= 6.22D-01 Max= 3.55D-01 Root I= 13 Norm= 6.25D-01 Max= 3.38D-01 Root I= 14 Norm= 6.25D-01 Max= 3.28D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 9.226802323822 Root 2 = 9.340767500525 Root 3 = 12.915629861554 Root 4 = 12.947190472116 Root 5 = 16.060705616846 Root 6 = 16.240305745107 Root 7 = 16.240305745107 Root 8 = 16.308965620807 Root 9 = 16.388625448362 Root 10 = 16.388625448362 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.73D-03 Max= 3.55D-04 Root I= 2 Norm= 9.01D-02 Max= 1.66D-02 Root I= 3 Norm= 1.65D-03 Max= 2.76D-04 Root I= 4 Norm= 1.26D-02 Max= 2.38D-03 Root I= 5 Norm= 7.80D-03 Max= 1.68D-03 Root I= 6 Norm= 4.79D-03 Max= 1.08D-03 Root I= 7 Norm= 4.79D-03 Max= 1.08D-03 Root I= 8 Norm= 2.90D-02 Max= 5.78D-03 Root I= 9 Norm= 4.97D-03 Max= 1.20D-03 Root I= 10 Norm= 4.97D-03 Max= 1.20D-03 Root I= 11 Norm= 6.17D-01 Max= 3.54D-01 Root I= 12 Norm= 6.17D-01 Max= 3.52D-01 Root I= 13 Norm= 6.23D-01 Max= 3.65D-01 Root I= 14 Norm= 6.23D-01 Max= 3.64D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 9.226569094469 Root 2 = 9.238810069988 Root 3 = 12.916264800425 Root 4 = 12.935788979591 Root 5 = 16.053814562590 Root 6 = 16.238379180339 Root 7 = 16.238379180339 Root 8 = 16.287779677188 Root 9 = 16.386677008848 Root 10 = 16.386677008848 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.14D-04 Max= 6.37D-05 Root I= 2 Norm= 1.16D-02 Max= 2.26D-03 Root I= 3 Norm= 2.96D-04 Max= 4.64D-05 Root I= 4 Norm= 2.18D-03 Max= 6.92D-04 Root I= 5 Norm= 1.75D-03 Max= 4.12D-04 Root I= 6 Norm= 8.30D-04 Max= 1.38D-04 Root I= 7 Norm= 8.30D-04 Max= 1.31D-04 Root I= 8 Norm= 8.73D-03 Max= 1.70D-03 Root I= 9 Norm= 8.56D-04 Max= 1.46D-04 Root I= 10 Norm= 8.56D-04 Max= 1.57D-04 Root I= 11 Norm= 6.42D-01 Max= 2.78D-01 Root I= 12 Norm= 6.42D-01 Max= 3.36D-01 Root I= 13 Norm= 6.43D-01 Max= 2.87D-01 Root I= 14 Norm= 6.43D-01 Max= 3.33D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 9.226545302656 Root 2 = 9.237827419296 Root 3 = 12.916400507919 Root 4 = 12.935280892539 Root 5 = 16.053429563744 Root 6 = 16.238266238264 Root 7 = 16.238266238264 Root 8 = 16.279337781821 Root 9 = 16.386587154278 Root 10 = 16.386587154278 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.32D-05 Max= 7.45D-06 Root I= 2 Norm= 1.46D-03 Max= 2.85D-04 Root I= 3 Norm= 3.81D-05 Max= 9.89D-06 Root I= 4 Norm= 3.15D-04 Max= 8.92D-05 Root I= 5 Norm= 2.62D-04 Max= 3.73D-05 Root I= 6 Norm= 6.81D-05 Max= 1.43D-05 Root I= 7 Norm= 6.81D-05 Max= 1.50D-05 Root I= 8 Norm= 1.69D-03 Max= 3.70D-04 Root I= 9 Norm= 7.54D-05 Max= 1.61D-05 Root I= 10 Norm= 7.54D-05 Max= 1.48D-05 Root I= 11 Norm= 6.21D-01 Max= 3.57D-01 Root I= 12 Norm= 6.21D-01 Max= 3.52D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 9.226544139727 Root 2 = 9.237813341528 Root 3 = 12.916402469442 Root 4 = 12.935249120486 Root 5 = 16.053435427516 Root 6 = 16.238273188731 Root 7 = 16.238273188731 Root 8 = 16.279235769746 Root 9 = 16.386607008012 Root 10 = 16.386607008012 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 2.91D-06 Max= 6.06D-07 Root I= 2 Norm= 1.44D-04 Max= 3.08D-05 Root I= 3 Norm= 3.46D-06 Max= 9.61D-07 Root I= 4 Norm= 3.95D-05 Max= 7.15D-06 Root I= 5 Norm= 2.11D-05 Max= 3.62D-06 Root I= 6 Norm= 7.74D-06 Max= 1.16D-06 Root I= 7 Norm= 7.75D-06 Max= 1.17D-06 Root I= 8 Norm= 1.74D-04 Max= 3.23D-05 Root I= 9 Norm= 1.74D-05 Max= 3.12D-06 Root I= 10 Norm= 1.75D-05 Max= 3.43D-06 Root I= 11 Norm= 6.43D-01 Max= 3.29D-01 Root I= 12 Norm= 6.45D-01 Max= 3.68D-01 New vectors created: 10 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 102, NOld= 92, NNew= 10 Right eigenvalues (eV) at iteration 8 Root 1 = 9.226544142697 Root 2 = 9.237822500824 Root 3 = 12.916402488317 Root 4 = 12.935248048051 Root 5 = 16.053431792923 Root 6 = 16.238274901532 Root 7 = 16.238274901532 Root 8 = 16.279280105897 Root 9 = 16.386609292969 Root 10 = 16.386609292969 Norms of the Right Residuals Root I= 1 Norm= 1.62D-06 Max= 3.51D-07 Root I= 2 Norm= 2.41D-05 Max= 3.81D-06 Root I= 3 Norm= 2.30D-06 Max= 5.05D-07 Root I= 4 Norm= 3.75D-06 Max= 7.57D-07 Root I= 5 Norm= 2.03D-06 Max= 4.57D-07 Root I= 6 Norm= 1.06D-06 Max= 2.20D-07 Root I= 7 Norm= 1.10D-06 Max= 2.51D-07 Root I= 8 Norm= 2.08D-05 Max= 2.92D-06 Root I= 9 Norm= 3.47D-06 Max= 6.56D-07 Root I= 10 Norm= 3.74D-06 Max= 5.60D-07 New vectors created: 7 Right Eigenvector. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 109, NOld= 102, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 9.226544153457 Root 2 = 9.237825177331 Root 3 = 12.916402458182 Root 4 = 12.935248216740 Root 5 = 16.053431778247 Root 6 = 16.238274599542 Root 7 = 16.238274601078 Root 8 = 16.279281256041 Root 9 = 16.386609243289 Root 10 = 16.386609244274 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 3.20D-07 Root I= 2 Norm= 3.35D-06 Max= 9.06D-07 Root I= 3 Norm= 2.29D-06 Max= 4.60D-07 Root I= 4 Norm= 3.52D-06 Max= 6.95D-07 Root I= 5 Norm= 2.58D-07 Max= 2.91D-08 Root I= 6 Norm= 2.39D-07 Max= 2.87D-08 Root I= 7 Norm= 2.76D-07 Max= 4.24D-08 Root I= 8 Norm= 2.41D-06 Max= 4.35D-07 Root I= 9 Norm= 4.83D-07 Max= 7.29D-08 Root I= 10 Norm= 4.60D-07 Max= 8.69D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 113, NOld= 109, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 9.226544153457 Root 2 = 9.237825177331 Root 3 = 12.916402458182 Root 4 = 12.935248216740 Root 5 = 16.053431778247 Root 6 = 16.238274610621 Root 7 = 16.238274612010 Root 8 = 16.279281256041 Root 9 = 16.386609256269 Root 10 = 16.386609257522 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 3.20D-07 Root I= 2 Norm= 3.35D-06 Max= 9.06D-07 Root I= 3 Norm= 2.29D-06 Max= 4.60D-07 Root I= 4 Norm= 3.52D-06 Max= 6.95D-07 Root I= 5 Norm= 2.58D-07 Max= 2.91D-08 Root I= 6 Norm= 2.02D-07 Max= 2.67D-08 Root I= 7 Norm= 1.71D-07 Max= 2.16D-08 Root I= 8 Norm= 2.41D-06 Max= 4.35D-07 Root I= 9 Norm= 2.13D-07 Max= 2.93D-08 Root I= 10 Norm= 1.54D-07 Max= 1.74D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 113, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.226544153457 Root 2 = 9.237825177331 Root 3 = 12.916402458182 Root 4 = 12.935248216740 Root 5 = 16.053431778247 Root 6 = 16.238274610380 Root 7 = 16.238274610673 Root 8 = 16.279281256041 Root 9 = 16.386609247519 Root 10 = 16.386609247519 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 3.20D-07 Root I= 2 Norm= 3.35D-06 Max= 9.06D-07 Root I= 3 Norm= 2.29D-06 Max= 4.60D-07 Root I= 4 Norm= 3.52D-06 Max= 6.95D-07 Root I= 5 Norm= 2.58D-07 Max= 2.91D-08 Root I= 6 Norm= 2.86D-07 Max= 4.62D-08 Root I= 7 Norm= 2.79D-07 Max= 4.54D-08 Root I= 8 Norm= 2.41D-06 Max= 4.35D-07 Root I= 9 Norm= 1.79D-07 Max= 2.20D-08 Root I= 10 Norm= 1.60D-07 Max= 2.38D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 117, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 9.226544153457 Root 2 = 9.237825177331 Root 3 = 12.916402458182 Root 4 = 12.935248216740 Root 5 = 16.053431778247 Root 6 = 16.238274609298 Root 7 = 16.238274610701 Root 8 = 16.279281256041 Root 9 = 16.386609247430 Root 10 = 16.386609248871 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 3.20D-07 Root I= 2 Norm= 3.35D-06 Max= 9.06D-07 Root I= 3 Norm= 2.29D-06 Max= 4.60D-07 Root I= 4 Norm= 3.52D-06 Max= 6.95D-07 Root I= 5 Norm= 2.58D-07 Max= 2.91D-08 Root I= 6 Norm= 1.33D-07 Max= 1.85D-08 Root I= 7 Norm= 1.69D-07 Max= 2.74D-08 Root I= 8 Norm= 2.41D-06 Max= 4.35D-07 Root I= 9 Norm= 2.04D-07 Max= 2.97D-08 Root I= 10 Norm= 1.87D-07 Max= 2.30D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 120, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 9.226544153457 Root 2 = 9.237825177331 Root 3 = 12.916402458182 Root 4 = 12.935248216740 Root 5 = 16.053431778247 Root 6 = 16.238274609244 Root 7 = 16.238274610693 Root 8 = 16.279281256041 Root 9 = 16.386609247859 Root 10 = 16.386609249017 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 3.20D-07 Root I= 2 Norm= 3.35D-06 Max= 9.06D-07 Root I= 3 Norm= 2.29D-06 Max= 4.60D-07 Root I= 4 Norm= 3.52D-06 Max= 6.95D-07 Root I= 5 Norm= 2.58D-07 Max= 2.91D-08 Root I= 6 Norm= 1.33D-07 Max= 1.87D-08 Root I= 7 Norm= 1.69D-07 Max= 2.71D-08 Root I= 8 Norm= 2.41D-06 Max= 4.35D-07 Root I= 9 Norm= 1.69D-07 Max= 2.26D-08 Root I= 10 Norm= 1.64D-07 Max= 1.98D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 122, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 9.226544153457 Root 2 = 9.237825177331 Root 3 = 12.916402458182 Root 4 = 12.935248216740 Root 5 = 16.053431778247 Root 6 = 16.238274609264 Root 7 = 16.238274610675 Root 8 = 16.279281256041 Root 9 = 16.386609247890 Root 10 = 16.386609248997 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 3.20D-07 Root I= 2 Norm= 3.35D-06 Max= 9.06D-07 Root I= 3 Norm= 2.29D-06 Max= 4.60D-07 Root I= 4 Norm= 3.52D-06 Max= 6.95D-07 Root I= 5 Norm= 2.58D-07 Max= 2.91D-08 Root I= 6 Norm= 1.33D-07 Max= 1.85D-08 Root I= 7 Norm= 1.69D-07 Max= 2.70D-08 Root I= 8 Norm= 2.41D-06 Max= 4.35D-07 Root I= 9 Norm= 1.63D-07 Max= 2.25D-08 Root I= 10 Norm= 1.63D-07 Max= 1.97D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.339069273388 9.226544153457 134.377710093703 2 0.339483843405 9.237825177331 134.213611063187 3 0.474669076898 12.916402458182 95.989721552431 4 0.475361645812 12.935248216740 95.849871192691 5 0.589952788162 16.053431778247 77.232201347753 6 0.596745637507 16.238274609264 76.353055066126 7 0.596745637559 16.238274610675 76.353055059493 8 0.598252604113 16.279281256041 76.160725766679 9 0.602196835409 16.386609247890 75.661892992271 10 0.602196835450 16.386609248997 75.661892987157 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.2265 eV 134.38 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.635712 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.635712 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.288133 1 1 1 1 3 1 2 1 -0.288133 ---------------------------------------------- Excited State 2: Singlet-A 9.2378 eV 134.21 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.225492 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.225492 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.937563 ---------------------------------------------- Excited State 3: Singlet-A 12.9164 eV 95.99 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.115805 1 1 4 1 0.502706 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.115805 1 1 4 1 0.502706 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.460624 1 1 1 1 3 1 2 1 -0.460624 ---------------------------------------------- Excited State 4: Singlet-A 12.9352 eV 95.85 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.472654 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.472654 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.280740 1 1 1 1 2 1 4 1 -0.455955 1 1 1 1 4 1 2 1 -0.455955 1 1 1 1 4 1 4 1 -0.160830 ---------------------------------------------- Excited State 5: Singlet-A 16.0534 eV 77.23 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.180507 1 1 10 1 0.408072 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.180507 1 1 10 1 0.408072 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.214611 1 1 1 1 2 1 5 1 -0.486469 1 1 1 1 3 1 2 1 -0.214611 1 1 1 1 5 1 2 1 -0.486469 ---------------------------------------------- Excited State 6: Singlet-A 16.2383 eV 76.35 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.288657 1 1 9 1 0.405857 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.288657 1 1 9 1 0.405857 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.417571 1 1 1 1 2 1 7 1 0.264336 1 1 1 1 6 1 2 1 -0.417571 1 1 1 1 7 1 2 1 0.264336 ---------------------------------------------- Excited State 7: Singlet-A 16.2383 eV 76.35 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.228057 1 1 9 1 -0.442755 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.228057 1 1 9 1 -0.442755 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.426526 1 1 1 1 2 1 7 1 0.249629 1 1 1 1 6 1 2 1 0.426526 1 1 1 1 7 1 2 1 0.249629 ---------------------------------------------- Excited State 8: Singlet-A 16.2793 eV 76.16 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.200178 1 1 5 1 0.492984 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.200178 1 1 5 1 0.492984 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.166333 1 1 1 1 2 1 4 1 0.207821 1 1 1 1 2 1 10 1 -0.389667 1 1 1 1 4 1 2 1 0.207821 1 1 1 1 10 1 2 1 -0.389667 ---------------------------------------------- Excited State 9: Singlet-A 16.3866 eV 75.66 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.394267 1 1 7 1 0.321112 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.394267 1 1 7 1 0.321112 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.324847 1 1 1 1 2 1 9 1 0.357658 1 1 1 1 8 1 2 1 -0.324847 1 1 1 1 9 1 2 1 0.357658 ---------------------------------------------- Excited State 10: Singlet-A 16.3866 eV 75.66 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.318500 1 1 7 1 0.396380 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.318500 1 1 7 1 0.396380 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.359797 1 1 1 1 2 1 9 1 -0.322476 1 1 1 1 8 1 2 1 -0.359797 1 1 1 1 9 1 2 1 -0.322476 Total Energy, E(EOM-CCSD) = -0.397899828412 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:21:14 2020, MaxMem= 33554432 cpu: 8.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 63 6.897500 Leave Link 108 at Fri Dec 4 13:21:14 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.650000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.650000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 75.2794296 75.2794296 Leave Link 202 at Fri Dec 4 13:21:14 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1449800571 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:21:15 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:21:15 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:21:16 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:21:16 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.936271027050875 Leave Link 401 at Fri Dec 4 13:21:17 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071164. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.802222118181722 DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.802222118181722 IErMin= 1 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 2.62D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.180 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=5.78D-04 OVMax= 6.87D-04 Cycle 2 Pass 1 IDiag 1: E=-0.802222900742582 Delta-E= -0.000000782561 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.802222900742582 IErMin= 2 ErrMin= 2.01D-05 ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-09 BMatP= 2.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D+00 0.119D+01 Coeff: -0.193D+00 0.119D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=7.89D-06 MaxDP=1.54D-04 DE=-7.83D-07 OVMax= 1.72D-04 Cycle 3 Pass 1 IDiag 1: E=-0.802222935695687 Delta-E= -0.000000034953 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.802222935695687 IErMin= 3 ErrMin= 2.19D-06 ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-11 BMatP= 9.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-01-0.191D+00 0.117D+01 Coeff: 0.247D-01-0.191D+00 0.117D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.54D-07 MaxDP=1.36D-05 DE=-3.50D-08 OVMax= 1.31D-05 Cycle 4 Pass 1 IDiag 1: E=-0.802222935888924 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.802222935888924 IErMin= 4 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 6.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.311D-01-0.211D+00 0.118D+01 Coeff: -0.386D-02 0.311D-01-0.211D+00 0.118D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.20D-08 MaxDP=7.03D-07 DE=-1.93D-10 OVMax= 7.75D-07 Cycle 5 Pass 1 IDiag 1: E=-0.802222935889633 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.802222935889633 IErMin= 5 ErrMin= 1.03D-08 ErrMax= 1.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-15 BMatP= 2.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-03-0.288D-02 0.198D-01-0.169D+00 0.115D+01 Coeff: 0.356D-03-0.288D-02 0.198D-01-0.169D+00 0.115D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.72D-09 MaxDP=7.14D-08 DE=-7.09D-13 OVMax= 1.10D-07 SCF Done: E(RHF) = -0.802222935890 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.1770 KE= 6.815821794079D-01 PE=-1.957637815742D+00 EE= 3.288526432961D-01 Leave Link 502 at Fri Dec 4 13:21:19 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12350562D+02 Leave Link 801 at Fri Dec 4 13:21:19 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 5.182810593667977 Root 2 : 10.596520508047850 Root 3 : 11.949091714722800 Root 4 : 15.464618673988450 Root 5 : 15.942179989931170 Root 6 : 15.942179989931390 Root 7 : 16.030575719770240 Root 8 : 16.030575719770440 Root 9 : 17.279352114695640 Root 10 : 33.188110325372990 Root 11 : 33.242108876482890 Root 12 : 49.339211623695470 Root 13 : 50.497015891271680 Root 14 : 50.497015891272650 Root 15 : 50.810720887897160 Root 16 : 50.810720887899150 Root 17 : 52.623193299266280 Root 18 : 56.285445993060690 Root 19 : 56.285445993060730 Root 20 : 56.292719372745830 Root 21 : 56.292719372745850 Root 22 : 56.309799153548540 Root 23 : 56.309799153548820 Root 24 : 56.311846167343520 Root 25 : 56.311846167343550 Root 26 : 56.330172639311650 Root 27 : 56.455364916170360 Root 28 : 82.877199857578960 Root 29 : 83.163747312209010 Root 30 : 118.307136248888000 Root 31 : 119.482152743365100 Root 32 : 119.482152743367100 Root 33 : 119.812029080816000 Root 34 : 119.812029080818000 Root 35 : 121.792687710089300 Root 36 : 162.476590122782600 Root 37 : 162.476761764554700 Root 38 : 162.476761764555000 Root 39 : 162.477128019871800 Root 40 : 162.477128019871900 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.244292351716247 Root 6 not converged, maximum delta is 0.244292351716247 Root 7 not converged, maximum delta is 0.414249587973180 Root 8 not converged, maximum delta is 0.414249587973180 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.182777530424516 Change is -0.000033063243461 Root 2 : 10.596475760866890 Change is -0.000044747180960 Root 3 : 11.949036793325970 Change is -0.000054921396833 Root 4 : 15.464612080004060 Change is -0.000006593984394 Root 5 : 15.942173975205670 Change is -0.000006014725498 Root 6 : 15.942173975205760 Change is -0.000006014725628 Root 7 : 16.030568266771090 Change is -0.000007452999148 Root 8 : 16.030568266771220 Change is -0.000007452999223 Root 9 : 17.279337869532630 Change is -0.000014245163013 Root 10 : 33.187985716277830 Change is -0.000124609095166 Root 11 : 33.241988700929670 Change is -0.000120175553217 Root 12 : 49.339147525293190 Change is -0.000064098402280 Root 13 : 50.496951132906410 Change is -0.000064758365273 Root 14 : 50.496951132907370 Change is -0.000064758365273 Root 15 : 50.810656491900720 Change is -0.000064395996436 Root 16 : 50.810656491902750 Change is -0.000064395996394 Root 17 : 52.623124848445720 Change is -0.000068450820553 Root 18 : 56.285309060052650 Change is -0.000136933008036 Root 19 : 56.285309060052670 Change is -0.000136933008060 Root 20 : 56.292587072523230 Change is -0.000132300222603 Root 21 : 56.292587072523320 Change is -0.000132300222530 Root 22 : 56.309660006031240 Change is -0.000139147517295 Root 23 : 56.309660006031360 Change is -0.000139147517464 Root 24 : 56.311707897262610 Change is -0.000138270080905 Root 25 : 56.311707897262960 Change is -0.000138270080579 Root 26 : 56.330042761556920 Change is -0.000129877754730 Root 27 : 56.455226292672630 Change is -0.000138623497731 Root 28 : 82.876525307647130 Change is -0.000674549931833 Root 29 : 83.163070659355940 Change is -0.000676652853068 Root 30 : 118.306696517462000 Change is -0.000439731426007 Root 31 : 119.481708228790700 Change is -0.000444514574360 Root 32 : 119.481708228792800 Change is -0.000444514574263 Root 33 : 119.811581511524300 Change is -0.000447569291744 Root 34 : 119.811581511526300 Change is -0.000447569291744 Root 35 : 121.792243817866900 Change is -0.000443892222335 Root 36 : 162.476589856484300 Change is -0.000000266298228 Root 37 : 162.476761452795400 Change is -0.000000311759635 Root 38 : 162.476761452795400 Change is -0.000000311759297 Root 39 : 162.477127772540100 Change is -0.000000247331827 Root 40 : 162.477127772540300 Change is -0.000000247331537 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.8180 23.2133 2.9475 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.3651 0.1333 0.0390 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.3130 1.4670 0.0000 2.2501 0.8788 6 1.4670 0.3130 0.0000 2.2501 0.8788 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 1.1817 1.3964 0.5911 10 0.0000 0.0000 0.2178 0.0474 0.0386 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0844 0.0071 0.0249 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1780 0.0317 0.0481 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.1205 -0.5650 0.0000 0.3337 0.3798 6 -0.5650 -0.1205 0.0000 0.3337 0.3798 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.5021 0.2521 0.2647 10 0.0000 0.0000 0.0300 0.0009 0.0005 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.9485 0.4157 0.0000 6 0.4157 -1.9485 0.0000 7 -0.1634 -1.9062 0.0000 8 -1.9062 0.1634 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.5822 0.0000 0.0000 0.0000 2 -0.7093 -0.7093 0.2358 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.2277 0.0000 0.0000 0.0000 4 0.2198 0.2198 3.8997 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.4157 -1.9485 6 0.0000 0.0000 0.0000 0.0000 -1.9485 -0.4157 7 0.0000 0.0000 0.0000 0.0000 -2.0175 0.1729 8 0.0000 0.0000 0.0000 0.0000 0.1729 2.0175 9 0.0000 0.0000 -3.4634 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.2070 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 431.2154 -431.2146 0.0000 0.0003 6 -431.2146 431.2154 0.0000 0.0003 7 -0.0003 0.0003 0.0000 0.0000 8 0.0003 -0.0003 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.4067 0.4067 0.2711 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0650 -0.0650 -0.0433 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.0377 -0.8288 0.0000 0.8666 0.5777 6 -0.8288 -0.0377 0.0000 0.8666 0.5777 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.5933 0.5933 0.3956 10 0.0000 0.0000 0.0065 -0.0065 -0.0044 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.1828 eV 239.22 nm f=2.9475 =0.000 1 -> 2 0.69216 1 -> 4 -0.13781 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 10.5965 eV 117.01 nm f=0.0000 =0.000 1 -> 3 0.70621 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 11.9490 eV 103.76 nm f=0.0390 =0.000 1 -> 2 0.13600 1 -> 4 0.69290 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.4646 eV 80.17 nm f=0.0000 =0.000 1 -> 5 0.70620 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9422 eV 77.77 nm f=0.8788 =0.000 1 -> 6 0.69951 1 -> 7 0.10318 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9422 eV 77.77 nm f=0.8788 =0.000 1 -> 6 -0.10318 1 -> 7 0.69951 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.0306 eV 77.34 nm f=0.0000 =0.000 1 -> 8 -0.53888 1 -> 9 0.45778 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.0306 eV 77.34 nm f=0.0000 =0.000 1 -> 8 0.45778 1 -> 9 0.53888 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 17.2793 eV 71.75 nm f=0.5911 =0.000 1 -> 10 0.70514 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.1880 eV 37.36 nm f=0.0386 =0.000 1 -> 11 0.70636 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.417413150479 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:21:20 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12350562D+02 Leave Link 801 at Fri Dec 4 13:21:20 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 33277163 LASXX= 166635 LTotXX= 166635 LenRXX= 340516 LTotAB= 173881 MaxLAS= 164710 LenRXY= 0 NonZer= 507151 LenScr= 1441792 LnRSAI= 164710 LnScr1= 720896 LExtra= 0 Total= 2667914 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.3571904867D+00 E2= -0.1346467341D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1164985187D+01 E2 = -0.1346467341D+00 EUMP2 = -0.93686966994267D+00 Leave Link 804 at Fri Dec 4 13:21:21 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.48094532D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.6617760D-01 conv= 1.00D-06. RLE energy= -0.1789468301 E3= -0.82164565D-01 EUMP3= -0.10190342347D+01 E4(DQ)= -0.32721294D-01 UMP4(DQ)= -0.10517555283D+01 E4(SDQ)= -0.49191357D-01 UMP4(SDQ)= -0.10682255918D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.16798525 E(Corr)= -0.97020818899 NORM(A)= 0.13630806D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0537245D-01 conv= 1.00D-06. RLE energy= -0.2162510922 DE(Corr)= -0.20318548 E(CORR)= -1.0054084174 Delta=-3.52D-02 NORM(A)= 0.14918060D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2584259D-01 conv= 1.00D-06. RLE energy= -0.1803222203 DE(Corr)= -0.19262916 E(CORR)= -0.99485209834 Delta= 1.06D-02 NORM(A)= 0.13491813D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.8064116D-02 conv= 1.00D-06. RLE energy= -0.2030876158 DE(Corr)= -0.19909917 E(CORR)= -1.0013221095 Delta=-6.47D-03 NORM(A)= 0.14380727D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.1975532D-02 conv= 1.00D-06. RLE energy= -0.1970674654 DE(Corr)= -0.19724327 E(CORR)= -0.99946620843 Delta= 1.86D-03 NORM(A)= 0.14132432D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.5933988D-03 conv= 1.00D-06. RLE energy= -0.1978430289 DE(Corr)= -0.19789639 E(CORR)= -1.0001193228 Delta=-6.53D-04 NORM(A)= 0.14164337D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2441863D-05 conv= 1.00D-06. RLE energy= -0.1978302968 DE(Corr)= -0.19784359 E(CORR)= -1.0000665259 Delta= 5.28D-05 NORM(A)= 0.14163881D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.7151592D-05 conv= 1.00D-06. RLE energy= -0.1978485930 DE(Corr)= -0.19784860 E(CORR)= -1.0000715330 Delta=-5.01D-06 NORM(A)= 0.14164602D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6492439D-05 conv= 1.00D-06. RLE energy= -0.1978463050 DE(Corr)= -0.19784569 E(CORR)= -1.0000686282 Delta= 2.90D-06 NORM(A)= 0.14164515D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.0794000D-06 conv= 1.00D-06. RLE energy= -0.1978457515 DE(Corr)= -0.19784614 E(CORR)= -1.0000690770 Delta=-4.49D-07 NORM(A)= 0.14164494D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8037871D-06 conv= 1.00D-06. RLE energy= -0.1978461888 DE(Corr)= -0.19784625 E(CORR)= -1.0000691902 Delta=-1.13D-07 NORM(A)= 0.14164512D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.2547901D-08 conv= 1.00D-06. RLE energy= -0.1978461937 DE(Corr)= -0.19784620 E(CORR)= -1.0000691354 Delta= 5.48D-08 NORM(A)= 0.14164512D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1387656D-08 conv= 1.00D-06. RLE energy= -0.1978461956 DE(Corr)= -0.19784620 E(CORR)= -1.0000691318 Delta= 3.54D-09 NORM(A)= 0.14164512D+01 CI/CC converged in 13 iterations to DelEn= 3.54D-09 Conv= 1.00D-08 ErrA1= 2.14D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.169693D+00 ABAB 1 1 2 2 -0.947399D+00 ABAB 1 1 2 4 -0.146726D+00 ABAB 1 1 4 2 -0.146726D+00 Largest amplitude= 9.47D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.685900987419 Root 2 = 15.583254555530 Root 3 = 17.496179489967 Root 4 = 20.622619815023 Root 5 = 21.129678319676 Root 6 = 21.129678319676 Root 7 = 21.232679107258 Root 8 = 21.232679107258 Root 9 = 22.543372517015 Root 10 = 38.724598930641 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.89D-01 Max= 6.84D-02 Root I= 2 Norm= 4.75D-01 Max= 1.93D-01 Root I= 3 Norm= 4.80D-01 Max= 1.33D-01 Root I= 4 Norm= 3.63D-01 Max= 1.59D-01 Root I= 5 Norm= 3.77D-01 Max= 1.43D-01 Root I= 6 Norm= 3.77D-01 Max= 1.66D-01 Root I= 7 Norm= 4.07D-01 Max= 1.98D-01 Root I= 8 Norm= 4.07D-01 Max= 1.62D-01 Root I= 9 Norm= 4.08D-01 Max= 1.60D-01 Root I= 10 Norm= 5.93D-01 Max= 2.10D-01 Root I= 11 Norm= 8.73D-01 Max= 7.19D-01 Root I= 12 Norm= 8.73D-01 Max= 7.73D-01 Root I= 13 Norm= 9.33D-01 Max= 7.88D-01 Root I= 14 Norm= 9.33D-01 Max= 6.49D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 9.336322595628 Root 2 = 11.607825511398 Root 3 = 12.918230890228 Root 4 = 13.304706691797 Root 5 = 16.352219334022 Root 6 = 16.451049172330 Root 7 = 16.451049172330 Root 8 = 16.611639513141 Root 9 = 16.611639513141 Root 10 = 19.011757070516 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.21D-01 Max= 1.87D-02 Root I= 2 Norm= 5.09D-01 Max= 1.47D-01 Root I= 3 Norm= 1.12D-01 Max= 2.87D-02 Root I= 4 Norm= 1.28D-01 Max= 8.00D-02 Root I= 5 Norm= 1.58D-01 Max= 4.22D-02 Root I= 6 Norm= 1.05D-01 Max= 4.53D-02 Root I= 7 Norm= 1.05D-01 Max= 3.62D-02 Root I= 8 Norm= 1.05D-01 Max= 4.84D-02 Root I= 9 Norm= 1.05D-01 Max= 4.61D-02 Root I= 10 Norm= 3.06D-01 Max= 1.29D-01 Root I= 11 Norm= 6.64D-01 Max= 3.09D-01 Root I= 12 Norm= 6.64D-01 Max= 3.73D-01 Root I= 13 Norm= 6.69D-01 Max= 3.95D-01 Root I= 14 Norm= 6.69D-01 Max= 3.32D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 9.282244136651 Root 2 = 11.010831754899 Root 3 = 12.899469228466 Root 4 = 12.973721503628 Root 5 = 16.071090072823 Root 6 = 16.265890000855 Root 7 = 16.265890000855 Root 8 = 16.408381593781 Root 9 = 16.408381593781 Root 10 = 16.534668979735 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.32D-02 Max= 2.77D-03 Root I= 2 Norm= 3.87D-01 Max= 1.26D-01 Root I= 3 Norm= 1.35D-02 Max= 2.90D-03 Root I= 4 Norm= 9.98D-02 Max= 2.68D-02 Root I= 5 Norm= 3.26D-02 Max= 6.08D-03 Root I= 6 Norm= 2.06D-02 Max= 5.49D-03 Root I= 7 Norm= 2.06D-02 Max= 5.48D-03 Root I= 8 Norm= 2.34D-02 Max= 5.99D-03 Root I= 9 Norm= 2.34D-02 Max= 6.32D-03 Root I= 10 Norm= 1.48D-01 Max= 4.57D-02 Root I= 11 Norm= 6.25D-01 Max= 3.56D-01 Root I= 12 Norm= 6.25D-01 Max= 3.44D-01 Root I= 13 Norm= 6.73D-01 Max= 3.51D-01 Root I= 14 Norm= 6.73D-01 Max= 3.95D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 9.281172325106 Root 2 = 9.407398986485 Root 3 = 12.901295195942 Root 4 = 12.928443986043 Root 5 = 16.059111890297 Root 6 = 16.242417740910 Root 7 = 16.242417740910 Root 8 = 16.310109004633 Root 9 = 16.385706950226 Root 10 = 16.385706950226 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.74D-03 Max= 3.60D-04 Root I= 2 Norm= 9.92D-02 Max= 1.92D-02 Root I= 3 Norm= 1.72D-03 Max= 2.83D-04 Root I= 4 Norm= 1.29D-02 Max= 2.35D-03 Root I= 5 Norm= 7.73D-03 Max= 1.64D-03 Root I= 6 Norm= 4.86D-03 Max= 8.59D-04 Root I= 7 Norm= 4.86D-03 Max= 1.02D-03 Root I= 8 Norm= 3.16D-02 Max= 6.56D-03 Root I= 9 Norm= 4.98D-03 Max= 1.18D-03 Root I= 10 Norm= 4.98D-03 Max= 1.12D-03 Root I= 11 Norm= 6.32D-01 Max= 3.63D-01 Root I= 12 Norm= 6.32D-01 Max= 3.60D-01 Root I= 13 Norm= 6.31D-01 Max= 3.22D-01 Root I= 14 Norm= 6.31D-01 Max= 3.47D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 9.280977694496 Root 2 = 9.291899670059 Root 3 = 12.901978045395 Root 4 = 12.917349467194 Root 5 = 16.052212245879 Root 6 = 16.240497357250 Root 7 = 16.240497357250 Root 8 = 16.288077406579 Root 9 = 16.383781485011 Root 10 = 16.383781485011 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.93D-04 Max= 6.37D-05 Root I= 2 Norm= 1.30D-02 Max= 2.67D-03 Root I= 3 Norm= 2.72D-04 Max= 5.19D-05 Root I= 4 Norm= 2.19D-03 Max= 6.81D-04 Root I= 5 Norm= 1.61D-03 Max= 3.89D-04 Root I= 6 Norm= 8.57D-04 Max= 1.54D-04 Root I= 7 Norm= 8.57D-04 Max= 1.36D-04 Root I= 8 Norm= 9.20D-03 Max= 1.93D-03 Root I= 9 Norm= 8.36D-04 Max= 1.44D-04 Root I= 10 Norm= 8.36D-04 Max= 1.48D-04 Root I= 11 Norm= 6.65D-01 Max= 3.49D-01 Root I= 12 Norm= 6.65D-01 Max= 3.56D-01 Root I= 13 Norm= 6.34D-01 Max= 3.70D-01 Root I= 14 Norm= 6.34D-01 Max= 3.70D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 9.280959876765 Root 2 = 9.290470437501 Root 3 = 12.902098740173 Root 4 = 12.916860564016 Root 5 = 16.051882259654 Root 6 = 16.240380952223 Root 7 = 16.240380952223 Root 8 = 16.278782447037 Root 9 = 16.383686847060 Root 10 = 16.383686847060 Norms of the Right Residuals Root I= 1 Norm= 3.10D-05 Max= 5.55D-06 Root I= 2 Norm= 1.57D-03 Max= 3.18D-04 Root I= 3 Norm= 3.43D-05 Max= 7.29D-06 Root I= 4 Norm= 3.14D-04 Max= 8.37D-05 Root I= 5 Norm= 2.32D-04 Max= 3.14D-05 Root I= 6 Norm= 6.72D-05 Max= 1.31D-05 Root I= 7 Norm= 6.72D-05 Max= 1.43D-05 Root I= 8 Norm= 1.83D-03 Max= 4.34D-04 Root I= 9 Norm= 7.00D-05 Max= 1.46D-05 Root I= 10 Norm= 7.00D-05 Max= 1.46D-05 New vectors created: 10 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 90, NOld= 80, NNew= 10 Right eigenvalues (eV) at iteration 7 Root 1 = 9.280959034497 Root 2 = 9.290458755172 Root 3 = 12.902099411496 Root 4 = 12.916833991253 Root 5 = 16.051869737712 Root 6 = 16.240384518694 Root 7 = 16.240384518694 Root 8 = 16.278581062021 Root 9 = 16.383702661894 Root 10 = 16.383702661894 Norms of the Right Residuals Root I= 1 Norm= 2.57D-06 Max= 4.56D-07 Root I= 2 Norm= 1.62D-04 Max= 3.34D-05 Root I= 3 Norm= 3.17D-06 Max= 8.19D-07 Root I= 4 Norm= 3.84D-05 Max= 6.71D-06 Root I= 5 Norm= 1.81D-05 Max= 2.77D-06 Root I= 6 Norm= 7.63D-06 Max= 1.61D-06 Root I= 7 Norm= 8.13D-06 Max= 1.56D-06 Root I= 8 Norm= 2.00D-04 Max= 3.94D-05 Root I= 9 Norm= 1.39D-05 Max= 2.57D-06 Root I= 10 Norm= 1.39D-05 Max= 2.19D-06 New vectors created: 8 Right Eigenvector. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 98, NOld= 90, NNew= 8 Right eigenvalues (eV) at iteration 8 Root 1 = 9.280959019271 Root 2 = 9.290472612283 Root 3 = 12.902099461521 Root 4 = 12.916832591241 Root 5 = 16.051866161866 Root 6 = 16.240386097171 Root 7 = 16.240386098323 Root 8 = 16.278623392726 Root 9 = 16.383705036146 Root 10 = 16.383705036439 Norms of the Right Residuals Root I= 1 Norm= 1.55D-06 Max= 3.30D-07 Root I= 2 Norm= 2.30D-05 Max= 3.32D-06 Root I= 3 Norm= 2.29D-06 Max= 5.64D-07 Root I= 4 Norm= 3.63D-06 Max= 7.11D-07 Root I= 5 Norm= 1.70D-06 Max= 3.53D-07 Root I= 6 Norm= 1.39D-06 Max= 2.25D-07 Root I= 7 Norm= 1.39D-06 Max= 2.38D-07 Root I= 8 Norm= 2.43D-05 Max= 3.63D-06 Root I= 9 Norm= 3.74D-06 Max= 6.81D-07 Root I= 10 Norm= 3.74D-06 Max= 6.96D-07 New vectors created: 7 Right Eigenvector. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 105, NOld= 98, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 9.280959021835 Root 2 = 9.290475076855 Root 3 = 12.902099468060 Root 4 = 12.916832798420 Root 5 = 16.051866108306 Root 6 = 16.240386196460 Root 7 = 16.240386197961 Root 8 = 16.278624682660 Root 9 = 16.383705011592 Root 10 = 16.383705012553 Norms of the Right Residuals Root I= 1 Norm= 1.54D-06 Max= 3.13D-07 Root I= 2 Norm= 2.98D-06 Max= 8.56D-07 Root I= 3 Norm= 2.27D-06 Max= 5.67D-07 Root I= 4 Norm= 3.44D-06 Max= 6.03D-07 Root I= 5 Norm= 2.30D-07 Max= 2.94D-08 Root I= 6 Norm= 4.03D-07 Max= 5.37D-08 Root I= 7 Norm= 4.19D-07 Max= 4.47D-08 Root I= 8 Norm= 2.91D-06 Max= 5.37D-07 Root I= 9 Norm= 4.41D-07 Max= 5.32D-08 Root I= 10 Norm= 4.00D-07 Max= 5.50D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 109, NOld= 105, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 9.280959021835 Root 2 = 9.290475076855 Root 3 = 12.902099468060 Root 4 = 12.916832798420 Root 5 = 16.051866108306 Root 6 = 16.240386233393 Root 7 = 16.240386238135 Root 8 = 16.278624682660 Root 9 = 16.383705027420 Root 10 = 16.383705027711 Norms of the Right Residuals Root I= 1 Norm= 1.54D-06 Max= 3.13D-07 Root I= 2 Norm= 2.98D-06 Max= 8.56D-07 Root I= 3 Norm= 2.27D-06 Max= 5.67D-07 Root I= 4 Norm= 3.44D-06 Max= 6.03D-07 Root I= 5 Norm= 2.30D-07 Max= 2.94D-08 Root I= 6 Norm= 2.27D-07 Max= 3.17D-08 Root I= 7 Norm= 1.98D-07 Max= 2.42D-08 Root I= 8 Norm= 2.91D-06 Max= 5.37D-07 Root I= 9 Norm= 3.16D-07 Max= 3.64D-08 Root I= 10 Norm= 3.23D-07 Max= 3.70D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 113, NOld= 109, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.280959021835 Root 2 = 9.290475076854 Root 3 = 12.902099468060 Root 4 = 12.916832798419 Root 5 = 16.051866108306 Root 6 = 16.240386229935 Root 7 = 16.240386231976 Root 8 = 16.278624682660 Root 9 = 16.383705019079 Root 10 = 16.383705025854 Norms of the Right Residuals Root I= 1 Norm= 1.54D-06 Max= 3.13D-07 Root I= 2 Norm= 2.98D-06 Max= 8.56D-07 Root I= 3 Norm= 2.27D-06 Max= 5.67D-07 Root I= 4 Norm= 3.44D-06 Max= 6.03D-07 Root I= 5 Norm= 2.30D-07 Max= 2.94D-08 Root I= 6 Norm= 2.12D-07 Max= 2.48D-08 Root I= 7 Norm= 1.94D-07 Max= 2.73D-08 Root I= 8 Norm= 2.91D-06 Max= 5.37D-07 Root I= 9 Norm= 1.18D-07 Max= 1.31D-08 Root I= 10 Norm= 1.75D-07 Max= 2.82D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 113, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 9.280959021835 Root 2 = 9.290475076854 Root 3 = 12.902099468060 Root 4 = 12.916832798419 Root 5 = 16.051866108306 Root 6 = 16.240386229892 Root 7 = 16.240386230576 Root 8 = 16.278624682660 Root 9 = 16.383705019202 Root 10 = 16.383705020273 Norms of the Right Residuals Root I= 1 Norm= 1.54D-06 Max= 3.13D-07 Root I= 2 Norm= 2.98D-06 Max= 8.56D-07 Root I= 3 Norm= 2.27D-06 Max= 5.67D-07 Root I= 4 Norm= 3.44D-06 Max= 6.03D-07 Root I= 5 Norm= 2.30D-07 Max= 2.94D-08 Root I= 6 Norm= 2.61D-07 Max= 4.39D-08 Root I= 7 Norm= 2.55D-07 Max= 3.51D-08 Root I= 8 Norm= 2.91D-06 Max= 5.37D-07 Root I= 9 Norm= 1.52D-07 Max= 1.82D-08 Root I= 10 Norm= 1.89D-07 Max= 3.04D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 116, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 9.280959021835 Root 2 = 9.290475076854 Root 3 = 12.902099468060 Root 4 = 12.916832798419 Root 5 = 16.051866108306 Root 6 = 16.240386230357 Root 7 = 16.240386232880 Root 8 = 16.278624682660 Root 9 = 16.383705019046 Root 10 = 16.383705020133 Norms of the Right Residuals Root I= 1 Norm= 1.54D-06 Max= 3.13D-07 Root I= 2 Norm= 2.98D-06 Max= 8.56D-07 Root I= 3 Norm= 2.27D-06 Max= 5.67D-07 Root I= 4 Norm= 3.44D-06 Max= 6.03D-07 Root I= 5 Norm= 2.30D-07 Max= 2.94D-08 Root I= 6 Norm= 1.94D-07 Max= 2.44D-08 Root I= 7 Norm= 1.53D-07 Max= 1.57D-08 Root I= 8 Norm= 2.91D-06 Max= 5.37D-07 Root I= 9 Norm= 1.42D-07 Max= 1.64D-08 Root I= 10 Norm= 1.73D-07 Max= 3.13D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.341068983092 9.280959021835 133.589844810548 2 0.341418691695 9.290475076854 133.453011300664 3 0.474143451660 12.902099468060 96.096133694312 4 0.474684891612 12.916832798419 95.986523536304 5 0.589895250848 16.051866108306 77.239734436762 6 0.596823238157 16.240386230357 76.343127425284 7 0.596823238250 16.240386232880 76.343127413424 8 0.598228475484 16.278624682660 76.163797592846 9 0.602090106958 16.383705019046 75.675305065532 10 0.602090106998 16.383705020133 75.675305060510 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.2810 eV 133.59 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.635433 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.635433 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.289126 1 1 1 1 3 1 2 1 0.289126 ---------------------------------------------- Excited State 2: Singlet-A 9.2905 eV 133.45 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.225230 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.225230 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.937886 ---------------------------------------------- Excited State 3: Singlet-A 12.9021 eV 96.10 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.118046 1 1 4 1 0.500064 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.118046 1 1 4 1 0.500064 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.463545 1 1 1 1 3 1 2 1 -0.463545 ---------------------------------------------- Excited State 4: Singlet-A 12.9168 eV 95.99 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.473812 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.473812 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.281057 1 1 1 1 2 1 4 1 0.455190 1 1 1 1 4 1 2 1 0.455190 1 1 1 1 4 1 4 1 0.159695 ---------------------------------------------- Excited State 5: Singlet-A 16.0519 eV 77.24 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.183691 1 1 10 1 0.413658 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.183691 1 1 10 1 0.413658 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.208278 1 1 1 1 2 1 5 1 -0.484264 1 1 1 1 3 1 2 1 -0.208278 1 1 1 1 5 1 2 1 -0.484264 ---------------------------------------------- Excited State 6: Singlet-A 16.2404 eV 76.34 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.349263 1 1 9 1 0.355301 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.349263 1 1 9 1 0.355301 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.430042 1 1 1 1 2 1 7 1 -0.243232 1 1 1 1 6 1 2 1 -0.430042 1 1 1 1 7 1 2 1 -0.243232 ---------------------------------------------- Excited State 7: Singlet-A 16.2404 eV 76.34 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.429755 1 1 9 1 0.252059 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.429755 1 1 9 1 0.252059 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.131001 1 1 1 1 2 1 7 1 0.476379 1 1 1 1 6 1 2 1 -0.131001 1 1 1 1 7 1 2 1 0.476379 ---------------------------------------------- Excited State 8: Singlet-A 16.2786 eV 76.16 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.195392 1 1 5 1 0.489870 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.195392 1 1 5 1 0.489870 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.160756 1 1 1 1 2 1 4 1 0.208886 1 1 1 1 2 1 10 1 -0.396506 1 1 1 1 4 1 2 1 0.208886 1 1 1 1 10 1 2 1 -0.396506 ---------------------------------------------- Excited State 9: Singlet-A 16.3837 eV 75.68 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.505994 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 0.505994 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.458702 1 1 1 1 2 1 9 1 0.156359 1 1 1 1 8 1 2 1 -0.458702 1 1 1 1 9 1 2 1 0.156359 ---------------------------------------------- Excited State 10: Singlet-A 16.3837 eV 75.68 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.380905 1 1 7 1 0.334776 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.380905 1 1 7 1 0.334776 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.403315 1 1 1 1 2 1 9 1 -0.268688 1 1 1 1 8 1 2 1 -0.403315 1 1 1 1 9 1 2 1 -0.268688 Total Energy, E(EOM-CCSD) = -0.397979024825 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:22:12 2020, MaxMem= 33554432 cpu: 7.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 64 6.991987 Leave Link 108 at Fri Dec 4 13:22:12 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.700000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.700000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 73.2585976 73.2585976 Leave Link 202 at Fri Dec 4 13:22:12 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1430208672 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:22:12 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:22:12 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:22:12 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:22:12 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.935545079777440 Leave Link 401 at Fri Dec 4 13:22:13 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071136. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.800391666859053 DIIS: error= 1.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.800391666859053 IErMin= 1 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 2.37D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.178 Goal= None Shift= 0.000 RMSDP=3.05D-05 MaxDP=5.37D-04 OVMax= 6.49D-04 Cycle 2 Pass 1 IDiag 1: E=-0.800392370923417 Delta-E= -0.000000704064 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.800392370923417 IErMin= 2 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-09 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D+00 0.119D+01 Coeff: -0.195D+00 0.119D+01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=7.45D-06 MaxDP=1.42D-04 DE=-7.04D-07 OVMax= 1.62D-04 Cycle 3 Pass 1 IDiag 1: E=-0.800392402004036 Delta-E= -0.000000031081 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.800392402004036 IErMin= 3 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-11 BMatP= 8.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-01-0.186D+00 0.116D+01 Coeff: 0.242D-01-0.186D+00 0.116D+01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=5.86D-07 MaxDP=1.22D-05 DE=-3.11D-08 OVMax= 1.18D-05 Cycle 4 Pass 1 IDiag 1: E=-0.800392402161713 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.800392402161713 IErMin= 4 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-13 BMatP= 5.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-02 0.276D-01-0.193D+00 0.117D+01 Coeff: -0.344D-02 0.276D-01-0.193D+00 0.117D+01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=8.63D-07 DE=-1.58D-10 OVMax= 1.22D-06 Cycle 5 Pass 1 IDiag 1: E=-0.800392402162037 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.800392402162037 IErMin= 4 ErrMin= 1.09D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-14 BMatP= 1.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-02 0.170D-01-0.118D+00 0.618D+00 0.485D+00 Coeff: -0.213D-02 0.170D-01-0.118D+00 0.618D+00 0.485D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=7.02D-09 MaxDP=2.02D-07 DE=-3.24D-13 OVMax= 8.13D-07 SCF Done: E(RHF) = -0.800392402162 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.1715 KE= 6.832098537798D-01 PE=-1.954418029331D+00 EE= 3.277949062025D-01 Leave Link 502 at Fri Dec 4 13:22:13 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12345946D+02 Leave Link 801 at Fri Dec 4 13:22:13 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.177445542189393 Root 2 : 10.554765841132820 Root 3 : 11.949890006880460 Root 4 : 15.527896292507830 Root 5 : 15.939638134634650 Root 6 : 15.939638134634670 Root 7 : 16.005618971576380 Root 8 : 16.005618971576530 Root 9 : 17.129919762455600 Root 10 : 33.170059981310120 Root 11 : 33.216459741741600 Root 12 : 49.460401067675320 Root 13 : 50.507303977400110 Root 14 : 50.507303977400340 Root 15 : 50.777400670575870 Root 16 : 50.777400670575880 Root 17 : 52.431204880709390 Root 18 : 56.273977637176200 Root 19 : 56.273977637176290 Root 20 : 56.281347560411740 Root 21 : 56.281347560411740 Root 22 : 56.298281759896730 Root 23 : 56.298281759896830 Root 24 : 56.300214274621880 Root 25 : 56.300214274621930 Root 26 : 56.315095730803210 Root 27 : 56.406751695743030 Root 28 : 82.907220891688370 Root 29 : 83.110023944321810 Root 30 : 118.409810581955500 Root 31 : 119.493724566622700 Root 32 : 119.493724566624900 Root 33 : 119.778289307655400 Root 34 : 119.778289307656300 Root 35 : 121.572916973034100 Root 36 : 162.466653703131000 Root 37 : 162.466936934551100 Root 38 : 162.466936934551900 Root 39 : 162.467268199916700 Root 40 : 162.467268199916900 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.048769422647161 Root 6 not converged, maximum delta is 0.048769422647162 Root 7 not converged, maximum delta is 0.113977259316970 Root 8 not converged, maximum delta is 0.113977259316971 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.177412722490127 Change is -0.000032819699267 Root 2 : 10.554721418451420 Change is -0.000044422681401 Root 3 : 11.949834589902820 Change is -0.000055416977647 Root 4 : 15.527889737020850 Change is -0.000006555486983 Root 5 : 15.939632107035050 Change is -0.000006027599606 Root 6 : 15.939632107035120 Change is -0.000006027599554 Root 7 : 16.005611545418750 Change is -0.000007426157631 Root 8 : 16.005611545418780 Change is -0.000007426157746 Root 9 : 17.129905602035380 Change is -0.000014160420225 Root 10 : 33.169935149886190 Change is -0.000124831423930 Root 11 : 33.216339059900170 Change is -0.000120681841435 Root 12 : 49.460336651740850 Change is -0.000064415934474 Root 13 : 50.507239087456250 Change is -0.000064889943860 Root 14 : 50.507239087456360 Change is -0.000064889943987 Root 15 : 50.777336153791010 Change is -0.000064516784870 Root 16 : 50.777336153791080 Change is -0.000064516784786 Root 17 : 52.431137080644510 Change is -0.000067800064889 Root 18 : 56.273840177574310 Change is -0.000137459601890 Root 19 : 56.273840177574360 Change is -0.000137459601927 Root 20 : 56.281214415778360 Change is -0.000133144633375 Root 21 : 56.281214415778360 Change is -0.000133144633375 Root 22 : 56.298142281947380 Change is -0.000139477949454 Root 23 : 56.298142281947610 Change is -0.000139477949127 Root 24 : 56.300075620646660 Change is -0.000138653975269 Root 25 : 56.300075620646730 Change is -0.000138653975148 Root 26 : 56.314964883413710 Change is -0.000130847389502 Root 27 : 56.406612204606950 Change is -0.000139491136076 Root 28 : 82.906544141572520 Change is -0.000676750115852 Root 29 : 83.109344822100310 Change is -0.000679122221501 Root 30 : 118.409369467849300 Change is -0.000441114106262 Root 31 : 119.493278652411900 Change is -0.000445914210747 Root 32 : 119.493278652414300 Change is -0.000445914210651 Root 33 : 119.777840465478900 Change is -0.000448842176436 Root 34 : 119.777840465479200 Change is -0.000448842177040 Root 35 : 121.572471482665000 Change is -0.000445490369107 Root 36 : 162.466653426297700 Change is -0.000000276833281 Root 37 : 162.466936648497600 Change is -0.000000286053467 Root 38 : 162.466936648498100 Change is -0.000000286053805 Root 39 : 162.467267970245300 Change is -0.000000229671422 Root 40 : 162.467267970245500 Change is -0.000000229671470 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.8799 23.8130 3.0205 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.3894 0.1517 0.0444 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.0548 1.0659 0.0000 2.2488 0.8782 6 -1.0659 1.0548 0.0000 2.2488 0.8782 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 1.2100 1.4642 0.6145 10 0.0000 0.0000 -0.2210 0.0488 0.0397 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0802 0.0064 0.0225 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.1762 0.0310 0.0471 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.4064 -0.4106 0.0000 0.3337 0.3798 6 0.4106 -0.4064 0.0000 0.3337 0.3798 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.5053 0.2553 0.2704 10 0.0000 0.0000 -0.0309 0.0010 0.0005 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.4355 -1.4206 0.0000 6 1.4206 1.4355 0.0000 7 0.9953 1.6701 0.0000 8 1.6701 -0.9953 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.5605 0.0000 0.0000 0.0000 2 -0.7092 -0.7092 0.2209 0.0000 0.0000 0.0000 3 0.0000 0.0000 -1.2319 0.0000 0.0000 0.0000 4 0.2121 0.2121 3.9639 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.4206 -1.4355 6 0.0000 0.0000 0.0000 0.0000 1.4355 -1.4206 7 0.0000 0.0000 0.0000 0.0000 1.7605 -1.0492 8 0.0000 0.0000 0.0000 0.0000 -1.0492 -1.7605 9 0.0000 0.0000 -3.5331 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.2159 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0001 -0.0001 0.0000 0.0000 90.00 8 -0.0001 0.0001 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -1070.8190 1070.8190 0.0000 0.0000 6 1070.8190 -1070.8190 0.0000 0.0000 7 0.0044 -0.0044 0.0000 0.0000 8 -0.0044 0.0044 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.3912 0.3912 0.2608 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0686 -0.0686 -0.0457 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.4286 -0.4377 0.0000 0.8663 0.5775 6 -0.4377 -0.4286 0.0000 0.8663 0.5775 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.6114 0.6114 0.4076 10 0.0000 0.0000 0.0068 -0.0068 -0.0045 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.1774 eV 239.47 nm f=3.0205 =0.000 1 -> 2 0.69179 1 -> 4 0.13943 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 10.5547 eV 117.47 nm f=0.0000 =0.000 1 -> 3 0.70631 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 11.9498 eV 103.75 nm f=0.0444 =0.000 1 -> 2 -0.13757 1 -> 4 0.69258 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.5279 eV 79.85 nm f=0.0000 =0.000 1 -> 5 0.70630 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9396 eV 77.78 nm f=0.8782 =0.000 1 -> 6 0.69270 1 -> 7 0.14188 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9396 eV 77.78 nm f=0.8782 =0.000 1 -> 6 -0.14188 1 -> 7 0.69270 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 16.0056 eV 77.46 nm f=0.0000 =0.000 1 -> 8 0.64112 1 -> 9 -0.29819 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 16.0056 eV 77.46 nm f=0.0000 =0.000 1 -> 8 0.29819 1 -> 9 0.64112 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 17.1299 eV 72.38 nm f=0.6145 =0.000 1 -> 10 0.70511 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.1699 eV 37.38 nm f=0.0397 =0.000 1 -> 11 0.70637 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.418580338069 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:22:15 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12345946D+02 Leave Link 801 at Fri Dec 4 13:22:15 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 33277163 LASXX= 166635 LTotXX= 166635 LenRXX= 340516 LTotAB= 173881 MaxLAS= 164710 LenRXY= 0 NonZer= 507151 LenScr= 1441792 LnRSAI= 164710 LnScr1= 720896 LExtra= 0 Total= 2667914 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.3732147973D+00 E2= -0.1378987765D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1171842480D+01 E2 = -0.1378987765D+00 EUMP2 = -0.93829117867364D+00 Leave Link 804 at Fri Dec 4 13:22:16 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.51465864D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.6461296D-01 conv= 1.00D-06. RLE energy= -0.1807463105 E3= -0.84923277D-01 EUMP3= -0.10232144557D+01 E4(DQ)= -0.32509710D-01 UMP4(DQ)= -0.10557241655D+01 E4(SDQ)= -0.49631779D-01 UMP4(SDQ)= -0.10728462346D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.17059451 E(Corr)= -0.97098691602 NORM(A)= 0.13670757D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0749462D-01 conv= 1.00D-06. RLE energy= -0.2183837850 DE(Corr)= -0.20564240 E(CORR)= -1.0060348005 Delta=-3.50D-02 NORM(A)= 0.14960447D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3032186D-01 conv= 1.00D-06. RLE energy= -0.1814454165 DE(Corr)= -0.19380270 E(CORR)= -0.99419510638 Delta= 1.18D-02 NORM(A)= 0.13499274D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0362720D-01 conv= 1.00D-06. RLE energy= -0.2049904704 DE(Corr)= -0.20137765 E(CORR)= -1.0017700474 Delta=-7.57D-03 NORM(A)= 0.14414876D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.3140057D-02 conv= 1.00D-06. RLE energy= -0.1988120341 DE(Corr)= -0.19889313 E(CORR)= -0.99928553089 Delta= 2.48D-03 NORM(A)= 0.14161157D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.0563771D-03 conv= 1.00D-06. RLE energy= -0.1996499300 DE(Corr)= -0.19973205 E(CORR)= -1.0001244565 Delta=-8.39D-04 NORM(A)= 0.14195453D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.3509749D-05 conv= 1.00D-06. RLE energy= -0.1996371640 DE(Corr)= -0.19965044 E(CORR)= -1.0000428410 Delta= 8.16D-05 NORM(A)= 0.14194999D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0155100D-04 conv= 1.00D-06. RLE energy= -0.1996545244 DE(Corr)= -0.19965593 E(CORR)= -1.0000483335 Delta=-5.49D-06 NORM(A)= 0.14195680D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6975860D-05 conv= 1.00D-06. RLE energy= -0.1996542432 DE(Corr)= -0.19965268 E(CORR)= -1.0000450836 Delta= 3.25D-06 NORM(A)= 0.14195671D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.8427582D-06 conv= 1.00D-06. RLE energy= -0.1996526211 DE(Corr)= -0.19965280 E(CORR)= -1.0000452016 Delta=-1.18D-07 NORM(A)= 0.14195610D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.9173696D-06 conv= 1.00D-06. RLE energy= -0.1996530767 DE(Corr)= -0.19965316 E(CORR)= -1.0000455620 Delta=-3.60D-07 NORM(A)= 0.14195628D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.2457656D-08 conv= 1.00D-06. RLE energy= -0.1996530836 DE(Corr)= -0.19965309 E(CORR)= -1.0000454941 Delta= 6.79D-08 NORM(A)= 0.14195629D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8261783D-08 conv= 1.00D-06. RLE energy= -0.1996530861 DE(Corr)= -0.19965309 E(CORR)= -1.0000454893 Delta= 4.73D-09 NORM(A)= 0.14195629D+01 CI/CC converged in 13 iterations to DelEn= 4.73D-09 Conv= 1.00D-08 ErrA1= 2.83D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.170124D+00 ABAB 1 1 2 2 -0.951857D+00 ABAB 1 1 2 4 0.146769D+00 ABAB 1 1 4 2 0.146769D+00 Largest amplitude= 9.52D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.722647105517 Root 2 = 15.586688531481 Root 3 = 17.550282092993 Root 4 = 20.736712997222 Root 5 = 21.175610649255 Root 6 = 21.175610649255 Root 7 = 21.255135747785 Root 8 = 21.255135747785 Root 9 = 22.440871521358 Root 10 = 38.754937482886 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.86D-01 Max= 7.06D-02 Root I= 2 Norm= 4.75D-01 Max= 1.92D-01 Root I= 3 Norm= 4.82D-01 Max= 1.34D-01 Root I= 4 Norm= 3.65D-01 Max= 1.61D-01 Root I= 5 Norm= 3.74D-01 Max= 1.83D-01 Root I= 6 Norm= 3.74D-01 Max= 1.83D-01 Root I= 7 Norm= 3.80D-01 Max= 1.86D-01 Root I= 8 Norm= 3.80D-01 Max= 1.82D-01 Root I= 9 Norm= 4.08D-01 Max= 1.61D-01 Root I= 10 Norm= 5.94D-01 Max= 2.11D-01 Root I= 11 Norm= 8.72D-01 Max= 7.82D-01 Root I= 12 Norm= 8.72D-01 Max= 7.67D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 9.391348798331 Root 2 = 11.506625473186 Root 3 = 12.898023565511 Root 4 = 13.287457940393 Root 5 = 16.351482768204 Root 6 = 16.452100287804 Root 7 = 16.452100287804 Root 8 = 16.681079110318 Root 9 = 16.681079110318 Root 10 = 19.486883212116 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.19D-01 Max= 1.95D-02 Root I= 2 Norm= 5.37D-01 Max= 1.62D-01 Root I= 3 Norm= 1.09D-01 Max= 3.07D-02 Root I= 4 Norm= 1.29D-01 Max= 7.93D-02 Root I= 5 Norm= 1.56D-01 Max= 4.31D-02 Root I= 6 Norm= 1.07D-01 Max= 3.66D-02 Root I= 7 Norm= 1.07D-01 Max= 4.65D-02 Root I= 8 Norm= 1.66D-01 Max= 4.51D-02 Root I= 9 Norm= 1.68D-01 Max= 4.94D-02 Root I= 10 Norm= 3.06D-01 Max= 1.36D-01 Root I= 11 Norm= 6.74D-01 Max= 3.94D-01 Root I= 12 Norm= 6.74D-01 Max= 3.58D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 9.336103952396 Root 2 = 11.279367585912 Root 3 = 12.884386670801 Root 4 = 12.949890441350 Root 5 = 16.073675119275 Root 6 = 16.268440293053 Root 7 = 16.268440293053 Root 8 = 16.415161681942 Root 9 = 16.415161681942 Root 10 = 16.574783840456 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.29D-02 Max= 2.62D-03 Root I= 2 Norm= 4.28D-01 Max= 1.42D-01 Root I= 3 Norm= 1.33D-02 Max= 3.19D-03 Root I= 4 Norm= 1.17D-01 Max= 3.30D-02 Root I= 5 Norm= 3.31D-02 Max= 6.46D-03 Root I= 6 Norm= 2.03D-02 Max= 5.39D-03 Root I= 7 Norm= 2.03D-02 Max= 5.48D-03 Root I= 8 Norm= 3.86D-02 Max= 8.31D-03 Root I= 9 Norm= 3.64D-02 Max= 7.76D-03 Root I= 10 Norm= 1.63D-01 Max= 5.13D-02 Root I= 11 Norm= 6.24D-01 Max= 2.96D-01 Root I= 12 Norm= 6.24D-01 Max= 3.28D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 9.334881194765 Root 2 = 9.484320006492 Root 3 = 12.886683291944 Root 4 = 12.909808298153 Root 5 = 16.060074432013 Root 6 = 16.244509257273 Root 7 = 16.244509257273 Root 8 = 16.311589116598 Root 9 = 16.392853939006 Root 10 = 16.392853939006 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.61D-03 Max= 3.45D-04 Root I= 2 Norm= 1.15D-01 Max= 2.29D-02 Root I= 3 Norm= 1.67D-03 Max= 2.76D-04 Root I= 4 Norm= 1.30D-02 Max= 2.34D-03 Root I= 5 Norm= 8.23D-03 Max= 1.75D-03 Root I= 6 Norm= 4.73D-03 Max= 1.06D-03 Root I= 7 Norm= 4.73D-03 Max= 1.06D-03 Root I= 8 Norm= 3.40D-02 Max= 7.25D-03 Root I= 9 Norm= 1.47D-02 Max= 3.60D-03 Root I= 10 Norm= 9.76D-03 Max= 1.90D-03 Root I= 11 Norm= 6.21D-01 Max= 3.21D-01 Root I= 12 Norm= 6.21D-01 Max= 2.95D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 Right eigenvalues (eV) at iteration 5 Root 1 = 9.334716114552 Root 2 = 9.345076363972 Root 3 = 12.887312844692 Root 4 = 12.899125536445 Root 5 = 16.052909771518 Root 6 = 16.242597274202 Root 7 = 16.242597274202 Root 8 = 16.289207794724 Root 9 = 16.381125576273 Root 10 = 16.381125576273 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 2.52D-04 Max= 5.31D-05 Root I= 2 Norm= 1.55D-02 Max= 3.27D-03 Root I= 3 Norm= 2.34D-04 Max= 4.18D-05 Root I= 4 Norm= 2.20D-03 Max= 6.72D-04 Root I= 5 Norm= 1.58D-03 Max= 3.96D-04 Root I= 6 Norm= 7.94D-04 Max= 1.38D-04 Root I= 7 Norm= 7.94D-04 Max= 1.42D-04 Root I= 8 Norm= 9.57D-03 Max= 2.12D-03 Root I= 9 Norm= 1.89D-03 Max= 4.63D-04 Root I= 10 Norm= 1.89D-03 Max= 4.73D-04 Root I= 11 Norm= 6.19D-01 Max= 3.55D-01 Root I= 12 Norm= 6.19D-01 Max= 3.51D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 9.334703638344 Root 2 = 9.342679571283 Root 3 = 12.887396493212 Root 4 = 12.898672302930 Root 5 = 16.052669014185 Root 6 = 16.242478012022 Root 7 = 16.242478012022 Root 8 = 16.279306141498 Root 9 = 16.380881448332 Root 10 = 16.380881448334 Norms of the Right Residuals Root I= 1 Norm= 3.00D-05 Max= 6.30D-06 Root I= 2 Norm= 1.90D-03 Max= 4.04D-04 Root I= 3 Norm= 3.24D-05 Max= 8.48D-06 Root I= 4 Norm= 3.18D-04 Max= 7.83D-05 Root I= 5 Norm= 2.31D-04 Max= 3.49D-05 Root I= 6 Norm= 7.04D-05 Max= 1.51D-05 Root I= 7 Norm= 7.04D-05 Max= 1.23D-05 Root I= 8 Norm= 1.90D-03 Max= 4.78D-04 Root I= 9 Norm= 2.57D-04 Max= 4.67D-05 Root I= 10 Norm= 2.56D-04 Max= 5.97D-05 New vectors created: 10 Right Eigenvector. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 70, NNew= 10 Right eigenvalues (eV) at iteration 7 Root 1 = 9.334702920976 Root 2 = 9.342663122151 Root 3 = 12.887398603337 Root 4 = 12.898652206224 Root 5 = 16.052643780166 Root 6 = 16.242479467563 Root 7 = 16.242479467801 Root 8 = 16.278993840681 Root 9 = 16.380881168428 Root 10 = 16.380881168505 Norms of the Right Residuals Root I= 1 Norm= 2.68D-06 Max= 6.38D-07 Root I= 2 Norm= 2.11D-04 Max= 4.77D-05 Root I= 3 Norm= 2.73D-06 Max= 8.15D-07 Root I= 4 Norm= 3.79D-05 Max= 6.35D-06 Root I= 5 Norm= 1.82D-05 Max= 4.26D-06 Root I= 6 Norm= 6.55D-06 Max= 1.40D-06 Root I= 7 Norm= 6.55D-06 Max= 1.37D-06 Root I= 8 Norm= 2.35D-04 Max= 4.57D-05 Root I= 9 Norm= 2.89D-05 Max= 4.51D-06 Root I= 10 Norm= 2.89D-05 Max= 4.45D-06 New vectors created: 8 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 88, NOld= 80, NNew= 8 Right eigenvalues (eV) at iteration 8 Root 1 = 9.334702873413 Root 2 = 9.342681335658 Root 3 = 12.887398546373 Root 4 = 12.898650292254 Root 5 = 16.052641808504 Root 6 = 16.242480496730 Root 7 = 16.242480497092 Root 8 = 16.279024134060 Root 9 = 16.380876758942 Root 10 = 16.380876758942 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 Root I= 2 Norm= 2.47D-05 Max= 4.32D-06 Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 Root I= 4 Norm= 3.58D-06 Max= 6.85D-07 Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 Root I= 6 Norm= 8.31D-07 Max= 1.01D-07 Root I= 7 Norm= 8.36D-07 Max= 1.05D-07 Root I= 8 Norm= 2.76D-05 Max= 3.99D-06 Root I= 9 Norm= 3.75D-06 Max= 6.01D-07 Root I= 10 Norm= 3.78D-06 Max= 7.84D-07 New vectors created: 6 Right Eigenvector. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 94, NOld= 88, NNew= 6 Right eigenvalues (eV) at iteration 9 Root 1 = 9.334702873413 Root 2 = 9.342683041863 Root 3 = 12.887398546373 Root 4 = 12.898650515709 Root 5 = 16.052641808504 Root 6 = 16.242480531529 Root 7 = 16.242480531799 Root 8 = 16.279026101285 Root 9 = 16.380876143156 Root 10 = 16.380876143345 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 Root I= 6 Norm= 3.07D-07 Max= 3.31D-08 Root I= 7 Norm= 3.10D-07 Max= 3.23D-08 Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 Root I= 9 Norm= 9.41D-07 Max= 1.23D-07 Root I= 10 Norm= 9.46D-07 Max= 1.17D-07 New vectors created: 4 Right Eigenvector. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 98, NOld= 94, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 9.334702873413 Root 2 = 9.342683041863 Root 3 = 12.887398546373 Root 4 = 12.898650515709 Root 5 = 16.052641808504 Root 6 = 16.242480561831 Root 7 = 16.242480571855 Root 8 = 16.279026101285 Root 9 = 16.380876112036 Root 10 = 16.380876114555 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 Root I= 6 Norm= 2.31D-07 Max= 2.56D-08 Root I= 7 Norm= 1.84D-07 Max= 2.20D-08 Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 Root I= 9 Norm= 2.72D-07 Max= 2.41D-08 Root I= 10 Norm= 2.45D-07 Max= 2.53D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 102, NOld= 98, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.334702873413 Root 2 = 9.342683041863 Root 3 = 12.887398546373 Root 4 = 12.898650515709 Root 5 = 16.052641808504 Root 6 = 16.242480562937 Root 7 = 16.242480568392 Root 8 = 16.279026101285 Root 9 = 16.380876102528 Root 10 = 16.380876102528 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 Root I= 6 Norm= 2.06D-07 Max= 2.32D-08 Root I= 7 Norm= 1.82D-07 Max= 2.24D-08 Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 Root I= 9 Norm= 2.24D-07 Max= 2.47D-08 Root I= 10 Norm= 2.06D-07 Max= 2.82D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 105, NOld= 102, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 9.334702873413 Root 2 = 9.342683041863 Root 3 = 12.887398546373 Root 4 = 12.898650515709 Root 5 = 16.052641808504 Root 6 = 16.242480565183 Root 7 = 16.242480568723 Root 8 = 16.279026101285 Root 9 = 16.380876102133 Root 10 = 16.380876102133 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 Root I= 6 Norm= 1.94D-07 Max= 2.50D-08 Root I= 7 Norm= 1.86D-07 Max= 2.32D-08 Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 Root I= 9 Norm= 2.44D-07 Max= 2.99D-08 Root I= 10 Norm= 2.68D-07 Max= 3.04D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 109, NOld= 105, NNew= 4 Right eigenvalues (eV) at iteration 13 Root 1 = 9.334702873412 Root 2 = 9.342683041863 Root 3 = 12.887398546373 Root 4 = 12.898650515709 Root 5 = 16.052641808504 Root 6 = 16.242480566222 Root 7 = 16.242480568045 Root 8 = 16.279026101285 Root 9 = 16.380876102318 Root 10 = 16.380876102318 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 Root I= 6 Norm= 1.85D-07 Max= 2.29D-08 Root I= 7 Norm= 1.91D-07 Max= 2.42D-08 Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 Root I= 9 Norm= 2.11D-07 Max= 2.36D-08 Root I= 10 Norm= 1.98D-07 Max= 2.74D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 110, NOld= 109, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 9.334702873412 Root 2 = 9.342683041863 Root 3 = 12.887398546373 Root 4 = 12.898650515709 Root 5 = 16.052641808503 Root 6 = 16.242480566173 Root 7 = 16.242480567959 Root 8 = 16.279026101285 Root 9 = 16.380876102331 Root 10 = 16.380876102331 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 Root I= 6 Norm= 1.88D-07 Max= 2.33D-08 Root I= 7 Norm= 1.90D-07 Max= 2.49D-08 Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 Root I= 9 Norm= 2.12D-07 Max= 2.25D-08 Root I= 10 Norm= 1.78D-07 Max= 2.32D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 110, NNew= 1 Right eigenvalues (eV) at iteration 15 Root 1 = 9.334702873412 Root 2 = 9.342683041863 Root 3 = 12.887398546373 Root 4 = 12.898650515709 Root 5 = 16.052641808503 Root 6 = 16.242480566708 Root 7 = 16.242480568284 Root 8 = 16.279026101285 Root 9 = 16.380876102321 Root 10 = 16.380876102321 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 Root I= 6 Norm= 2.23D-07 Max= 2.79D-08 Root I= 7 Norm= 2.20D-07 Max= 2.99D-08 Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 Root I= 9 Norm= 2.11D-07 Max= 2.64D-08 Root I= 10 Norm= 2.45D-07 Max= 3.74D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 Right eigenvalues (eV) at iteration 16 Root 1 = 9.334702873412 Root 2 = 9.342683041863 Root 3 = 12.887398546373 Root 4 = 12.898650515710 Root 5 = 16.052641808504 Root 6 = 16.242480567728 Root 7 = 16.242480569531 Root 8 = 16.279026101285 Root 9 = 16.380876102530 Root 10 = 16.380876102530 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 Root I= 6 Norm= 2.19D-07 Max= 2.81D-08 Root I= 7 Norm= 2.08D-07 Max= 2.87D-08 Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 Root I= 9 Norm= 1.55D-07 Max= 2.12D-08 Root I= 10 Norm= 1.92D-07 Max= 2.07D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 115, NNew= 2 Right eigenvalues (eV) at iteration 17 Root 1 = 9.334702873413 Root 2 = 9.342683041863 Root 3 = 12.887398546373 Root 4 = 12.898650515709 Root 5 = 16.052641808503 Root 6 = 16.242480568639 Root 7 = 16.242480568639 Root 8 = 16.279026101285 Root 9 = 16.380876102561 Root 10 = 16.380876102561 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 Root I= 6 Norm= 1.79D-07 Max= 2.47D-08 Root I= 7 Norm= 1.67D-07 Max= 2.17D-08 Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 Root I= 9 Norm= 1.98D-07 Max= 2.45D-08 Root I= 10 Norm= 1.58D-07 Max= 2.07D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 117, NNew= 1 Right eigenvalues (eV) at iteration 18 Root 1 = 9.334702873412 Root 2 = 9.342683041863 Root 3 = 12.887398546373 Root 4 = 12.898650515710 Root 5 = 16.052641808503 Root 6 = 16.242480568617 Root 7 = 16.242480568617 Root 8 = 16.279026101285 Root 9 = 16.380876102607 Root 10 = 16.380876102607 Norms of the Right Residuals Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 Root I= 6 Norm= 1.78D-07 Max= 2.18D-08 Root I= 7 Norm= 2.06D-07 Max= 2.80D-08 Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 Root I= 9 Norm= 1.82D-07 Max= 2.09D-08 Root I= 10 Norm= 1.58D-07 Max= 1.91D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.343044033382 9.334702873412 132.820711299914 2 0.343337299189 9.342683041863 132.707260844077 3 0.473603202705 12.887398546373 96.205752538701 4 0.474016704988 12.898650515710 96.121828706807 5 0.589923757307 16.052641808503 77.236002036950 6 0.596900203676 16.242480568617 76.333283588197 7 0.596900203676 16.242480568617 76.333283588197 8 0.598243227347 16.279026101285 76.161919497269 9 0.601986146188 16.380876102607 75.688373909542 10 0.601986146188 16.380876102607 75.688373909542 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.3347 eV 132.82 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.635227 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.635227 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.289873 1 1 1 1 3 1 2 1 -0.289873 ---------------------------------------------- Excited State 2: Singlet-A 9.3427 eV 132.71 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.224865 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.224865 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.938235 ---------------------------------------------- Excited State 3: Singlet-A 12.8874 eV 96.21 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.119958 1 1 4 1 0.497551 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.119958 1 1 4 1 0.497551 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.466333 1 1 1 1 3 1 2 1 0.466333 ---------------------------------------------- Excited State 4: Singlet-A 12.8987 eV 96.12 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.475002 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.475002 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.281054 1 1 1 1 2 1 4 1 -0.454482 1 1 1 1 4 1 2 1 -0.454482 1 1 1 1 4 1 4 1 0.158636 ---------------------------------------------- Excited State 5: Singlet-A 16.0526 eV 77.24 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.185630 1 1 10 1 -0.419158 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.185630 1 1 10 1 -0.419158 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.201477 1 1 1 1 2 1 5 1 0.482588 1 1 1 1 3 1 2 1 0.201477 1 1 1 1 5 1 2 1 0.482588 ---------------------------------------------- Excited State 6: Singlet-A 16.2425 eV 76.33 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.361454 1 1 9 1 -0.343075 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.361454 1 1 9 1 -0.343075 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.336665 1 1 1 1 2 1 7 1 -0.361471 1 1 1 1 6 1 2 1 -0.336665 1 1 1 1 7 1 2 1 -0.361471 ---------------------------------------------- Excited State 7: Singlet-A 16.2425 eV 76.33 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.455459 1 1 9 1 -0.202255 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.455459 1 1 9 1 -0.202255 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.204729 1 1 1 1 2 1 7 1 0.449545 1 1 1 1 6 1 2 1 -0.204729 1 1 1 1 7 1 2 1 0.449545 ---------------------------------------------- Excited State 8: Singlet-A 16.2790 eV 76.16 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.190038 1 1 5 1 0.487390 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.190038 1 1 5 1 0.487390 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.155007 1 1 1 1 2 1 4 1 -0.208837 1 1 1 1 2 1 10 1 -0.403229 1 1 1 1 4 1 2 1 -0.208837 1 1 1 1 10 1 2 1 -0.403229 ---------------------------------------------- Excited State 9: Singlet-A 16.3809 eV 75.69 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.450524 1 1 7 1 0.230096 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.450524 1 1 7 1 0.230096 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.225090 1 1 1 1 2 1 9 1 -0.430641 1 1 1 1 8 1 2 1 0.225090 1 1 1 1 9 1 2 1 -0.430641 ---------------------------------------------- Excited State 10: Singlet-A 16.3809 eV 75.69 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.370753 1 1 7 1 0.344178 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.370753 1 1 7 1 0.344178 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.327221 1 1 1 1 2 1 9 1 0.359226 1 1 1 1 8 1 2 1 0.327221 1 1 1 1 9 1 2 1 0.359226 Total Energy, E(EOM-CCSD) = -0.398059343156 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:23:11 2020, MaxMem= 33554432 cpu: 7.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 65 7.086473 Leave Link 108 at Fri Dec 4 13:23:12 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.750000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.750000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 71.3180587 71.3180587 Leave Link 202 at Fri Dec 4 13:23:12 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1411139223 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:23:13 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:23:13 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:23:13 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:23:14 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.934864262409986 Leave Link 401 at Fri Dec 4 13:23:14 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071136. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.798628072008978 DIIS: error= 1.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.798628072008978 IErMin= 1 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 2.14D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.176 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=4.97D-04 OVMax= 6.14D-04 Cycle 2 Pass 1 IDiag 1: E=-0.798628706845995 Delta-E= -0.000000634837 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.798628706845995 IErMin= 2 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-09 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D+00 0.120D+01 Coeff: -0.196D+00 0.120D+01 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.04D-06 MaxDP=1.31D-04 DE=-6.35D-07 OVMax= 1.52D-04 Cycle 3 Pass 1 IDiag 1: E=-0.798628734550068 Delta-E= -0.000000027704 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.798628734550068 IErMin= 3 ErrMin= 1.87D-06 ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-11 BMatP= 7.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-01-0.180D+00 0.116D+01 Coeff: 0.237D-01-0.180D+00 0.116D+01 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=1.11D-05 DE=-2.77D-08 OVMax= 1.06D-05 Cycle 4 Pass 1 IDiag 1: E=-0.798628734677126 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.798628734677126 IErMin= 4 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-13 BMatP= 4.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-03 0.632D-02-0.598D-01 0.105D+01 Coeff: -0.684D-03 0.632D-02-0.598D-01 0.105D+01 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=1.15D-06 DE=-1.27D-10 OVMax= 2.85D-06 Cycle 5 Pass 1 IDiag 1: E=-0.798628734675832 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin=-0.798628734677126 IErMin= 4 ErrMin= 2.07D-07 ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-13 BMatP= 3.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-02 0.187D-01-0.133D+00 0.674D+00 0.443D+00 Coeff: -0.236D-02 0.187D-01-0.133D+00 0.674D+00 0.443D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=4.70D-07 DE= 1.29D-12 OVMax= 1.82D-06 Cycle 6 Pass 1 IDiag 1: E=-0.798628734678496 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.83D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.798628734678496 IErMin= 6 ErrMin= 9.83D-09 ErrMax= 9.83D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-16 BMatP= 3.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.168D-02 0.122D-01-0.103D+00-0.319D-01 0.112D+01 Coeff: 0.211D-03-0.168D-02 0.122D-01-0.103D+00-0.319D-01 0.112D+01 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.16D-09 MaxDP=4.44D-08 DE=-2.66D-12 OVMax= 6.45D-08 SCF Done: E(RHF) = -0.798628734678 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.1662 KE= 6.848232575607D-01 PE=-1.951350884814D+00 EE= 3.267849702844D-01 Leave Link 502 at Fri Dec 4 13:23:15 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12341890D+02 Leave Link 801 at Fri Dec 4 13:23:15 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 5.172814090221217 Root 2 : 10.516352588376970 Root 3 : 11.952417080947160 Root 4 : 15.583806554324110 Root 5 : 15.936221053004300 Root 6 : 15.936221053004380 Root 7 : 15.982848825749410 Root 8 : 15.982848860369540 Root 9 : 16.989668909373920 Root 10 : 33.158664810819540 Root 11 : 33.182298494229600 Root 12 : 49.577435722732890 Root 13 : 50.515721708869550 Root 14 : 50.515721708869790 Root 15 : 50.747217600180060 Root 16 : 50.747217665550860 Root 17 : 52.244660523841800 Root 18 : 56.263230059712860 Root 19 : 56.263232225236100 Root 20 : 56.270512273154520 Root 21 : 56.270512273155530 Root 22 : 56.287373353966960 Root 23 : 56.287373353967010 Root 24 : 56.289193360338690 Root 25 : 56.289193360338790 Root 26 : 56.300682295848240 Root 27 : 56.367755010615780 Root 28 : 82.925194748830290 Root 29 : 83.065065833305060 Root 30 : 118.515861542127100 Root 31 : 119.503530574859500 Root 32 : 119.503530574861500 Root 33 : 119.747695796571100 Root 34 : 119.747695796896500 Root 35 : 121.364045778946900 Root 36 : 162.457291114661800 Root 37 : 162.457689179889700 Root 38 : 162.457962484265200 Root 39 : 162.457989006812500 Root 40 : 162.457989006922200 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.414547734762223 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.414547734762223 Root 7 not converged, maximum delta is 0.321909190685647 Root 8 not converged, maximum delta is 0.321909190590997 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.172781535840225 Change is -0.000032554380992 Root 2 : 10.516308469139970 Change is -0.000044119236994 Root 3 : 11.952361178485300 Change is -0.000055902461863 Root 4 : 15.583800035880980 Change is -0.000006518443127 Root 5 : 15.936215008265860 Change is -0.000006044738522 Root 6 : 15.936215008265880 Change is -0.000006044738420 Root 7 : 15.982841423170340 Change is -0.000007402579073 Root 8 : 15.982841423170360 Change is -0.000007437199179 Root 9 : 16.989654887160410 Change is -0.000014022213509 Root 10 : 33.158539760640470 Change is -0.000125050179070 Root 11 : 33.182177319310750 Change is -0.000121174918851 Root 12 : 49.577371005067880 Change is -0.000064717665001 Root 13 : 50.515656686794000 Change is -0.000065022075544 Root 14 : 50.515656686794070 Change is -0.000065022075713 Root 15 : 50.747152955960660 Change is -0.000064644219400 Root 16 : 50.747152955960670 Change is -0.000064709590187 Root 17 : 52.244593519388060 Change is -0.000067004453740 Root 18 : 56.263092078875770 Change is -0.000140146360333 Root 19 : 56.263092078875940 Change is -0.000137980836922 Root 20 : 56.270378312497220 Change is -0.000133960657299 Root 21 : 56.270378312497380 Change is -0.000133960658157 Root 22 : 56.287233536234340 Change is -0.000139817732623 Root 23 : 56.287233536234420 Change is -0.000139817732587 Root 24 : 56.289054317085370 Change is -0.000139043253325 Root 25 : 56.289054317085440 Change is -0.000139043253349 Root 26 : 56.300550506798210 Change is -0.000131789050032 Root 27 : 56.367617113259750 Change is -0.000137897356032 Root 28 : 82.924515747403030 Change is -0.000679001427248 Root 29 : 83.064384314172940 Change is -0.000681519132109 Root 30 : 118.515419012372000 Change is -0.000442529755120 Root 31 : 119.503083262837200 Change is -0.000447312022311 Root 32 : 119.503083262839200 Change is -0.000447312022311 Root 33 : 119.747245679953500 Change is -0.000450116617584 Root 34 : 119.747245679955800 Change is -0.000450116940742 Root 35 : 121.363598706983600 Change is -0.000447071963265 Root 36 : 162.457290886210600 Change is -0.000000228451103 Root 37 : 162.457688917037300 Change is -0.000000262852298 Root 38 : 162.457688917037900 Root 39 : 162.457962160322300 Change is -0.000000323942887 Root 40 : 162.457988793541800 Change is -0.000000213380481 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 4.9415 24.4185 3.0946 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.4158 0.1729 0.0506 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.9598 1.1516 0.0000 2.2475 0.8775 6 -1.1516 0.9598 0.0000 2.2475 0.8775 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 1.2379 1.5325 0.6379 10 0.0000 0.0000 -0.2245 0.0504 0.0410 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0760 0.0058 0.0203 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1739 0.0302 0.0459 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.3699 -0.4438 0.0000 0.3338 0.3800 6 0.4438 -0.3699 0.0000 0.3338 0.3800 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.5086 0.2587 0.2762 10 0.0000 0.0000 -0.0314 0.0010 0.0005 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.5725 -1.3107 0.0000 6 1.3107 1.5725 0.0000 7 -1.5197 -1.2617 0.0000 8 -1.2617 1.5197 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.5387 0.0000 0.0000 0.0000 2 -0.7094 -0.7094 0.2038 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.2325 0.0000 0.0000 0.0000 4 0.2043 0.2043 4.0277 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.3107 -1.5725 6 0.0000 0.0000 0.0000 0.0000 1.5725 -1.3107 7 0.0000 0.0000 0.0000 0.0000 -1.3250 1.5959 8 0.0000 0.0000 0.0000 0.0000 1.5959 1.3250 9 0.0000 0.0000 -3.6041 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.2227 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -1067.3694 1067.3688 0.0000 -0.0002 6 1067.3688 -1067.3694 0.0000 -0.0002 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.3757 0.3757 0.2505 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0723 -0.0723 -0.0482 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.3551 -0.5111 0.0000 0.8661 0.5774 6 -0.5111 -0.3551 0.0000 0.8661 0.5774 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.6296 0.6296 0.4197 10 0.0000 0.0000 0.0071 -0.0071 -0.0047 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.1728 eV 239.69 nm f=3.0946 =0.000 1 -> 2 0.69142 1 -> 4 -0.14108 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 10.5163 eV 117.90 nm f=0.0000 =0.000 1 -> 3 0.70639 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 11.9524 eV 103.73 nm f=0.0506 =0.000 1 -> 2 0.13919 1 -> 4 0.69226 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.5838 eV 79.56 nm f=0.0000 =0.000 1 -> 5 0.70638 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9362 eV 77.80 nm f=0.8775 =0.000 1 -> 6 0.70427 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9362 eV 77.80 nm f=0.8775 =0.000 1 -> 7 -0.70427 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 15.9828 eV 77.57 nm f=0.0000 =0.000 1 -> 8 0.65878 1 -> 9 -0.25686 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 15.9828 eV 77.57 nm f=0.0000 =0.000 1 -> 8 0.25686 1 -> 9 0.65878 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 16.9897 eV 72.98 nm f=0.6379 =0.000 1 -> 10 0.70509 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.1585 eV 37.39 nm f=0.0410 =0.000 1 -> 11 0.70639 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.419925232685 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:23:18 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12341890D+02 Leave Link 801 at Fri Dec 4 13:23:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 33277191 LASXX= 166635 LTotXX= 166635 LenRXX= 340516 LTotAB= 173881 MaxLAS= 164710 LenRXY= 0 NonZer= 507151 LenScr= 1441792 LnRSAI= 164710 LnScr1= 720896 LExtra= 0 Total= 2667914 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.3896771812D+00 E2= -0.1411792494D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1178845699D+01 E2 = -0.1411792494D+00 EUMP2 = -0.93980798406372D+00 Leave Link 804 at Fri Dec 4 13:23:18 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.55014332D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.6239800D-01 conv= 1.00D-06. RLE energy= -0.1823989743 E3= -0.87716848D-01 EUMP3= -0.10275248319D+01 E4(DQ)= -0.32171790D-01 UMP4(DQ)= -0.10596966217D+01 E4(SDQ)= -0.49953803D-01 UMP4(SDQ)= -0.10774786352D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.17308969 E(Corr)= -0.97171842936 NORM(A)= 0.13704874D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1004536D-01 conv= 1.00D-06. RLE energy= -0.2205046984 DE(Corr)= -0.20803931 E(CORR)= -1.0066680455 Delta=-3.49D-02 NORM(A)= 0.15002452D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3522493D-01 conv= 1.00D-06. RLE energy= -0.1824656288 DE(Corr)= -0.19487459 E(CORR)= -0.99350332592 Delta= 1.32D-02 NORM(A)= 0.13503169D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0953441D-01 conv= 1.00D-06. RLE energy= -0.2068227616 DE(Corr)= -0.20362708 E(CORR)= -1.0022558140 Delta=-8.75D-03 NORM(A)= 0.14446348D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.4282532D-02 conv= 1.00D-06. RLE energy= -0.2004942445 DE(Corr)= -0.20047425 E(CORR)= -0.99910298611 Delta= 3.15D-03 NORM(A)= 0.14187618D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.5256359D-03 conv= 1.00D-06. RLE energy= -0.2013934915 DE(Corr)= -0.20150752 E(CORR)= -1.0001362511 Delta=-1.03D-03 NORM(A)= 0.14224243D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.3037998D-05 conv= 1.00D-06. RLE energy= -0.2013806048 DE(Corr)= -0.20139371 E(CORR)= -1.0000224426 Delta= 1.14D-04 NORM(A)= 0.14223787D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.9703054D-05 conv= 1.00D-06. RLE energy= -0.2013986958 DE(Corr)= -0.20139969 E(CORR)= -1.0000284292 Delta=-5.99D-06 NORM(A)= 0.14224494D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4151446D-05 conv= 1.00D-06. RLE energy= -0.2013958472 DE(Corr)= -0.20139581 E(CORR)= -1.0000245472 Delta= 3.88D-06 NORM(A)= 0.14224387D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.6757714D-06 conv= 1.00D-06. RLE energy= -0.2013963820 DE(Corr)= -0.20139653 E(CORR)= -1.0000252615 Delta=-7.14D-07 NORM(A)= 0.14224409D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.0876780D-07 conv= 1.00D-06. RLE energy= -0.2013964234 DE(Corr)= -0.20139643 E(CORR)= -1.0000251680 Delta= 9.35D-08 NORM(A)= 0.14224410D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.7223324D-08 conv= 1.00D-06. RLE energy= -0.2013964206 DE(Corr)= -0.20139642 E(CORR)= -1.0000251585 Delta= 9.47D-09 NORM(A)= 0.14224410D+01 CI/CC converged in 12 iterations to DelEn= 9.47D-09 Conv= 1.00D-08 ErrA1= 7.72D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.170461D+00 ABAB 1 1 2 2 -0.955984D+00 ABAB 1 1 2 4 -0.146831D+00 ABAB 1 1 4 2 -0.146831D+00 Largest amplitude= 9.56D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.758352925479 Root 2 = 15.592128443641 Root 3 = 17.604803018688 Root 4 = 20.841519853871 Root 5 = 21.218942049789 Root 6 = 21.218942049789 Root 7 = 21.278153244440 Root 8 = 21.278153244440 Root 9 = 22.345648328099 Root 10 = 38.790183800141 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.84D-01 Max= 6.54D-02 Root I= 2 Norm= 4.74D-01 Max= 1.91D-01 Root I= 3 Norm= 4.83D-01 Max= 1.35D-01 Root I= 4 Norm= 3.67D-01 Max= 1.62D-01 Root I= 5 Norm= 4.26D-01 Max= 2.09D-01 Root I= 6 Norm= 4.26D-01 Max= 1.58D-01 Root I= 7 Norm= 3.94D-01 Max= 1.83D-01 Root I= 8 Norm= 3.94D-01 Max= 1.45D-01 Root I= 9 Norm= 4.07D-01 Max= 1.63D-01 Root I= 10 Norm= 5.95D-01 Max= 2.12D-01 Root I= 11 Norm= 9.83D-01 Max= 7.23D-01 Root I= 12 Norm= 9.83D-01 Max= 8.84D-01 Root I= 13 Norm= 9.03D-01 Max= 6.75D-01 Root I= 14 Norm= 9.03D-01 Max= 7.95D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 9.445700679828 Root 2 = 11.605518124569 Root 3 = 12.878937567130 Root 4 = 13.268391278672 Root 5 = 16.338058419762 Root 6 = 16.453248210173 Root 7 = 16.453248210173 Root 8 = 16.603633434229 Root 9 = 16.603633434229 Root 10 = 20.095152323595 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.17D-01 Max= 2.08D-02 Root I= 2 Norm= 5.73D-01 Max= 1.76D-01 Root I= 3 Norm= 1.08D-01 Max= 3.27D-02 Root I= 4 Norm= 1.29D-01 Max= 8.02D-02 Root I= 5 Norm= 1.52D-01 Max= 4.36D-02 Root I= 6 Norm= 1.08D-01 Max= 4.72D-02 Root I= 7 Norm= 1.08D-01 Max= 3.81D-02 Root I= 8 Norm= 1.03D-01 Max= 4.63D-02 Root I= 9 Norm= 1.03D-01 Max= 4.49D-02 Root I= 10 Norm= 3.18D-01 Max= 1.42D-01 Root I= 11 Norm= 6.78D-01 Max= 3.76D-01 Root I= 12 Norm= 6.78D-01 Max= 3.80D-01 Root I= 13 Norm= 6.46D-01 Max= 3.54D-01 Root I= 14 Norm= 6.46D-01 Max= 3.74D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 9.389206954207 Root 2 = 11.582040161866 Root 3 = 12.869267836763 Root 4 = 12.921587764973 Root 5 = 16.076956638067 Root 6 = 16.270996841391 Root 7 = 16.270996841391 Root 8 = 16.403824726383 Root 9 = 16.403824726383 Root 10 = 16.606387843637 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.26D-02 Max= 2.47D-03 Root I= 2 Norm= 4.85D-01 Max= 1.61D-01 Root I= 3 Norm= 1.33D-02 Max= 3.48D-03 Root I= 4 Norm= 1.44D-01 Max= 4.25D-02 Root I= 5 Norm= 3.27D-02 Max= 6.61D-03 Root I= 6 Norm= 2.13D-02 Max= 5.33D-03 Root I= 7 Norm= 2.13D-02 Max= 5.45D-03 Root I= 8 Norm= 2.13D-02 Max= 5.47D-03 Root I= 9 Norm= 2.13D-02 Max= 5.80D-03 Root I= 10 Norm= 1.77D-01 Max= 5.58D-02 Root I= 11 Norm= 6.65D-01 Max= 3.78D-01 Root I= 12 Norm= 6.65D-01 Max= 3.41D-01 Root I= 13 Norm= 6.29D-01 Max= 3.38D-01 Root I= 14 Norm= 6.29D-01 Max= 3.59D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 9.387881811235 Root 2 = 9.575351963142 Root 3 = 12.871859749460 Root 4 = 12.891598131104 Root 5 = 16.063008096509 Root 6 = 16.246568993555 Root 7 = 16.246568993555 Root 8 = 16.311742364249 Root 9 = 16.380114124816 Root 10 = 16.380114124816 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.55D-03 Max= 3.43D-04 Root I= 2 Norm= 1.37D-01 Max= 2.73D-02 Root I= 3 Norm= 1.68D-03 Max= 2.87D-04 Root I= 4 Norm= 1.31D-02 Max= 2.34D-03 Root I= 5 Norm= 8.34D-03 Max= 1.79D-03 Root I= 6 Norm= 4.85D-03 Max= 1.09D-03 Root I= 7 Norm= 4.85D-03 Max= 1.04D-03 Root I= 8 Norm= 3.57D-02 Max= 7.64D-03 Root I= 9 Norm= 5.72D-03 Max= 1.20D-03 Root I= 10 Norm= 5.72D-03 Max= 1.29D-03 Root I= 11 Norm= 6.42D-01 Max= 3.65D-01 Root I= 12 Norm= 6.42D-01 Max= 3.31D-01 Root I= 13 Norm= 7.40D-01 Max= 4.04D-01 Root I= 14 Norm= 7.40D-01 Max= 3.99D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 9.387752191534 Root 2 = 9.398669138451 Root 3 = 12.872427359421 Root 4 = 12.881226797642 Root 5 = 16.055715993709 Root 6 = 16.244668974735 Root 7 = 16.244668974735 Root 8 = 16.290721984883 Root 9 = 16.378226475779 Root 10 = 16.378226475779 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.34D-04 Max= 4.54D-05 Root I= 2 Norm= 1.95D-02 Max= 4.13D-03 Root I= 3 Norm= 2.33D-04 Max= 4.20D-05 Root I= 4 Norm= 2.21D-03 Max= 6.66D-04 Root I= 5 Norm= 1.55D-03 Max= 3.67D-04 Root I= 6 Norm= 8.34D-04 Max= 1.36D-04 Root I= 7 Norm= 8.34D-04 Max= 1.35D-04 Root I= 8 Norm= 9.66D-03 Max= 2.21D-03 Root I= 9 Norm= 8.09D-04 Max= 1.45D-04 Root I= 10 Norm= 8.09D-04 Max= 1.44D-04 Root I= 11 Norm= 6.52D-01 Max= 3.52D-01 Root I= 12 Norm= 6.52D-01 Max= 3.69D-01 Root I= 13 Norm= 6.23D-01 Max= 3.51D-01 Root I= 14 Norm= 6.23D-01 Max= 3.51D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 9.387743498529 Root 2 = 9.394416991890 Root 3 = 12.872484310093 Root 4 = 12.880833392495 Root 5 = 16.055485155073 Root 6 = 16.244547635245 Root 7 = 16.244547635245 Root 8 = 16.280836004915 Root 9 = 16.378123657747 Root 10 = 16.378123657747 Norms of the Right Residuals Root I= 1 Norm= 3.33D-05 Max= 6.81D-06 Root I= 2 Norm= 2.49D-03 Max= 4.70D-04 Root I= 3 Norm= 4.16D-05 Max= 1.05D-05 Root I= 4 Norm= 3.25D-04 Max= 7.32D-05 Root I= 5 Norm= 2.53D-04 Max= 4.26D-05 Root I= 6 Norm= 6.60D-05 Max= 1.16D-05 Root I= 7 Norm= 6.60D-05 Max= 1.28D-05 Root I= 8 Norm= 1.89D-03 Max= 4.81D-04 Root I= 9 Norm= 6.89D-05 Max= 1.54D-05 Root I= 10 Norm= 6.89D-05 Max= 1.52D-05 New vectors created: 10 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 90, NOld= 80, NNew= 10 Right eigenvalues (eV) at iteration 7 Root 1 = 9.387742667731 Root 2 = 9.394367030552 Root 3 = 12.872490655955 Root 4 = 12.880822759264 Root 5 = 16.055472320051 Root 6 = 16.244547271487 Root 7 = 16.244547271487 Root 8 = 16.280388726272 Root 9 = 16.378132244507 Root 10 = 16.378132244507 Norms of the Right Residuals Root I= 1 Norm= 3.09D-06 Max= 4.66D-07 Root I= 2 Norm= 3.21D-04 Max= 7.50D-05 Root I= 3 Norm= 4.23D-06 Max= 7.40D-07 Root I= 4 Norm= 3.78D-05 Max= 6.31D-06 Root I= 5 Norm= 2.27D-05 Max= 3.91D-06 Root I= 6 Norm= 7.46D-06 Max= 1.50D-06 Root I= 7 Norm= 7.46D-06 Max= 1.45D-06 Root I= 8 Norm= 2.67D-04 Max= 5.30D-05 Root I= 9 Norm= 1.82D-05 Max= 3.82D-06 Root I= 10 Norm= 1.78D-05 Max= 3.46D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 99, NOld= 90, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 9.387742642424 Root 2 = 9.394387612505 Root 3 = 12.872490351819 Root 4 = 12.880820532478 Root 5 = 16.055469042234 Root 6 = 16.244547957212 Root 7 = 16.244547957212 Root 8 = 16.280395615222 Root 9 = 16.378134278246 Root 10 = 16.378134279755 Norms of the Right Residuals Root I= 1 Norm= 8.69D-07 Max= 1.81D-07 Root I= 2 Norm= 3.65D-05 Max= 7.00D-06 Root I= 3 Norm= 3.74D-07 Max= 8.15D-08 Root I= 4 Norm= 3.60D-06 Max= 6.42D-07 Root I= 5 Norm= 1.62D-06 Max= 2.79D-07 Root I= 6 Norm= 8.24D-07 Max= 1.19D-07 Root I= 7 Norm= 8.65D-07 Max= 1.02D-07 Root I= 8 Norm= 2.74D-05 Max= 5.62D-06 Root I= 9 Norm= 2.29D-06 Max= 4.30D-07 Root I= 10 Norm= 2.29D-06 Max= 4.19D-07 New vectors created: 7 Right Eigenvector. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 99, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 9.387742647998 Root 2 = 9.394388414698 Root 3 = 12.872490360972 Root 4 = 12.880820766172 Root 5 = 16.055468758160 Root 6 = 16.244547867076 Root 7 = 16.244547867703 Root 8 = 16.280398346939 Root 9 = 16.378134317316 Root 10 = 16.378134318718 Norms of the Right Residuals Root I= 1 Norm= 8.12D-07 Max= 1.30D-07 Root I= 2 Norm= 3.88D-06 Max= 1.15D-06 Root I= 3 Norm= 3.27D-07 Max= 5.43D-08 Root I= 4 Norm= 3.31D-06 Max= 5.88D-07 Root I= 5 Norm= 2.24D-07 Max= 2.92D-08 Root I= 6 Norm= 2.63D-07 Max= 3.21D-08 Root I= 7 Norm= 2.22D-07 Max= 2.91D-08 Root I= 8 Norm= 4.15D-06 Max= 7.18D-07 Root I= 9 Norm= 3.77D-07 Max= 5.32D-08 Root I= 10 Norm= 3.89D-07 Max= 4.79D-08 New vectors created: 5 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 106, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 9.387742647998 Root 2 = 9.394388293635 Root 3 = 12.872490360972 Root 4 = 12.880820774706 Root 5 = 16.055468758161 Root 6 = 16.244547863677 Root 7 = 16.244547864401 Root 8 = 16.280398421545 Root 9 = 16.378134339170 Root 10 = 16.378134340152 Norms of the Right Residuals Root I= 1 Norm= 8.12D-07 Max= 1.30D-07 Root I= 2 Norm= 3.11D-06 Max= 7.65D-07 Root I= 3 Norm= 3.27D-07 Max= 5.43D-08 Root I= 4 Norm= 3.19D-06 Max= 4.96D-07 Root I= 5 Norm= 2.24D-07 Max= 2.92D-08 Root I= 6 Norm= 1.83D-07 Max= 2.72D-08 Root I= 7 Norm= 2.00D-07 Max= 2.87D-08 Root I= 8 Norm= 8.07D-07 Max= 1.30D-07 Root I= 9 Norm= 1.92D-07 Max= 3.59D-08 Root I= 10 Norm= 1.67D-07 Max= 2.23D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.387742647998 Root 2 = 9.394388293635 Root 3 = 12.872490360972 Root 4 = 12.880820774706 Root 5 = 16.055468758161 Root 6 = 16.244547858130 Root 7 = 16.244547859810 Root 8 = 16.280398421545 Root 9 = 16.378134332263 Root 10 = 16.378134333775 Norms of the Right Residuals Root I= 1 Norm= 8.12D-07 Max= 1.30D-07 Root I= 2 Norm= 3.11D-06 Max= 7.65D-07 Root I= 3 Norm= 3.27D-07 Max= 5.43D-08 Root I= 4 Norm= 3.19D-06 Max= 4.96D-07 Root I= 5 Norm= 2.24D-07 Max= 2.92D-08 Root I= 6 Norm= 1.69D-07 Max= 2.89D-08 Root I= 7 Norm= 1.65D-07 Max= 1.97D-08 Root I= 8 Norm= 8.07D-07 Max= 1.30D-07 Root I= 9 Norm= 1.89D-07 Max= 2.46D-08 Root I= 10 Norm= 1.91D-07 Max= 2.56D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 115, NNew= 4 Right eigenvalues (eV) at iteration 12 Root 1 = 9.387742647998 Root 2 = 9.394388293635 Root 3 = 12.872490360972 Root 4 = 12.880820774706 Root 5 = 16.055468758161 Root 6 = 16.244547857111 Root 7 = 16.244547858751 Root 8 = 16.280398421545 Root 9 = 16.378134333688 Root 10 = 16.378134333688 Norms of the Right Residuals Root I= 1 Norm= 8.12D-07 Max= 1.30D-07 Root I= 2 Norm= 3.11D-06 Max= 7.65D-07 Root I= 3 Norm= 3.27D-07 Max= 5.43D-08 Root I= 4 Norm= 3.19D-06 Max= 4.96D-07 Root I= 5 Norm= 2.24D-07 Max= 2.92D-08 Root I= 6 Norm= 1.65D-07 Max= 2.71D-08 Root I= 7 Norm= 1.60D-07 Max= 1.94D-08 Root I= 8 Norm= 8.07D-07 Max= 1.30D-07 Root I= 9 Norm= 1.54D-07 Max= 1.98D-08 Root I= 10 Norm= 1.63D-07 Max= 2.64D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 119, NNew= 1 Right eigenvalues (eV) at iteration 13 Root 1 = 9.387742647998 Root 2 = 9.394388293635 Root 3 = 12.872490360972 Root 4 = 12.880820774706 Root 5 = 16.055468758161 Root 6 = 16.244547857127 Root 7 = 16.244547858757 Root 8 = 16.280398421545 Root 9 = 16.378134333721 Root 10 = 16.378134333721 Norms of the Right Residuals Root I= 1 Norm= 8.12D-07 Max= 1.30D-07 Root I= 2 Norm= 3.11D-06 Max= 7.65D-07 Root I= 3 Norm= 3.27D-07 Max= 5.43D-08 Root I= 4 Norm= 3.19D-06 Max= 4.96D-07 Root I= 5 Norm= 2.24D-07 Max= 2.92D-08 Root I= 6 Norm= 1.64D-07 Max= 2.74D-08 Root I= 7 Norm= 1.59D-07 Max= 1.93D-08 Root I= 8 Norm= 8.07D-07 Max= 1.30D-07 Root I= 9 Norm= 1.35D-07 Max= 1.82D-08 Root I= 10 Norm= 1.69D-07 Max= 3.31D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 120, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 9.387742647998 Root 2 = 9.394388293635 Root 3 = 12.872490360972 Root 4 = 12.880820774706 Root 5 = 16.055468758161 Root 6 = 16.244547857134 Root 7 = 16.244547858757 Root 8 = 16.280398421545 Root 9 = 16.378134333064 Root 10 = 16.378134333750 Norms of the Right Residuals Root I= 1 Norm= 8.12D-07 Max= 1.30D-07 Root I= 2 Norm= 3.11D-06 Max= 7.65D-07 Root I= 3 Norm= 3.27D-07 Max= 5.43D-08 Root I= 4 Norm= 3.19D-06 Max= 4.96D-07 Root I= 5 Norm= 2.24D-07 Max= 2.92D-08 Root I= 6 Norm= 1.64D-07 Max= 2.74D-08 Root I= 7 Norm= 1.59D-07 Max= 1.93D-08 Root I= 8 Norm= 8.07D-07 Max= 1.30D-07 Root I= 9 Norm= 2.07D-07 Max= 3.00D-08 Root I= 10 Norm= 1.99D-07 Max= 2.65D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 9.387742647998 Root 2 = 9.394388293635 Root 3 = 12.872490360972 Root 4 = 12.880820774706 Root 5 = 16.055468758161 Root 6 = 16.244547857140 Root 7 = 16.244547858755 Root 8 = 16.280398421545 Root 9 = 16.378134332628 Root 10 = 16.378134333786 Norms of the Right Residuals Root I= 1 Norm= 8.12D-07 Max= 1.30D-07 Root I= 2 Norm= 3.11D-06 Max= 7.65D-07 Root I= 3 Norm= 3.27D-07 Max= 5.43D-08 Root I= 4 Norm= 3.19D-06 Max= 4.96D-07 Root I= 5 Norm= 2.24D-07 Max= 2.92D-08 Root I= 6 Norm= 1.64D-07 Max= 2.73D-08 Root I= 7 Norm= 1.59D-07 Max= 1.93D-08 Root I= 8 Norm= 8.07D-07 Max= 1.30D-07 Root I= 9 Norm= 1.42D-07 Max= 2.19D-08 Root I= 10 Norm= 1.37D-07 Max= 1.94D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.344993209317 9.387742647998 132.070288024398 2 0.345237432311 9.394388293635 131.976860724399 3 0.473055336949 12.872490360972 96.317172563521 4 0.473361474034 12.880820774706 96.254881354663 5 0.590027645800 16.055468758161 77.222402789692 6 0.596976175134 16.244547857140 76.323569379927 7 0.596976175194 16.244547858755 76.323569372341 8 0.598293659191 16.280398421545 76.155499596326 9 0.601885387991 16.378134332628 75.701044468175 10 0.601885388033 16.378134333786 75.701044462822 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.3877 eV 132.07 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.635094 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.635094 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.290394 1 1 1 1 3 1 2 1 0.290394 ---------------------------------------------- Excited State 2: Singlet-A 9.3944 eV 131.98 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.224405 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.224405 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.938613 ---------------------------------------------- Excited State 3: Singlet-A 12.8725 eV 96.32 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.121546 1 1 4 1 0.495199 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.121546 1 1 4 1 0.495199 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.468970 1 1 1 1 3 1 2 1 -0.468970 ---------------------------------------------- Excited State 4: Singlet-A 12.8808 eV 96.25 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.476202 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.476202 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.280723 1 1 1 1 2 1 4 1 0.453859 1 1 1 1 4 1 2 1 0.453859 1 1 1 1 4 1 4 1 0.157660 ---------------------------------------------- Excited State 5: Singlet-A 16.0555 eV 77.22 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.186376 1 1 10 1 -0.424562 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.186376 1 1 10 1 -0.424562 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.194314 1 1 1 1 2 1 5 1 0.481389 1 1 1 1 3 1 2 1 0.194314 1 1 1 1 5 1 2 1 0.481389 ---------------------------------------------- Excited State 6: Singlet-A 16.2445 eV 76.32 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.104775 1 1 9 1 -0.487289 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.104775 1 1 9 1 -0.487289 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.323833 1 1 1 1 2 1 7 1 0.372943 1 1 1 1 6 1 2 1 0.323833 1 1 1 1 7 1 2 1 0.372943 ---------------------------------------------- Excited State 7: Singlet-A 16.2445 eV 76.32 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.455719 1 1 9 1 0.201862 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.455719 1 1 9 1 0.201862 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.431100 1 1 1 1 2 1 7 1 0.241053 1 1 1 1 6 1 2 1 -0.431100 1 1 1 1 7 1 2 1 0.241053 ---------------------------------------------- Excited State 8: Singlet-A 16.2804 eV 76.16 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.184213 1 1 5 1 0.485487 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.184213 1 1 5 1 0.485487 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.149104 1 1 1 1 2 1 4 1 0.207723 1 1 1 1 2 1 10 1 -0.409823 1 1 1 1 4 1 2 1 0.207723 1 1 1 1 10 1 2 1 -0.409823 ---------------------------------------------- Excited State 9: Singlet-A 16.3781 eV 75.70 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.503331 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.503331 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.321078 1 1 1 1 2 1 9 1 0.366267 1 1 1 1 8 1 2 1 0.321078 1 1 1 1 9 1 2 1 0.366267 ---------------------------------------------- Excited State 10: Singlet-A 16.3781 eV 75.70 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.277094 1 1 7 1 0.421925 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.277094 1 1 7 1 0.421925 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.165061 1 1 1 1 2 1 9 1 -0.458255 1 1 1 1 8 1 2 1 0.165061 1 1 1 1 9 1 2 1 -0.458255 Total Energy, E(EOM-CCSD) = -0.398139770457 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:24:20 2020, MaxMem= 33554432 cpu: 8.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 66 7.180959 Leave Link 108 at Fri Dec 4 13:24:20 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.800000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.800000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 69.4536150 69.4536150 Leave Link 202 at Fri Dec 4 13:24:20 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1392571602 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:24:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:24:21 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:24:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:24:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479198 trying DSYEV. Harris En=-0.934225956166165 Leave Link 401 at Fri Dec 4 13:24:21 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071136. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.796928629553135 DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.796928629553135 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 1.95D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.174 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=4.58D-04 OVMax= 5.81D-04 Cycle 2 Pass 1 IDiag 1: E=-0.796929203599962 Delta-E= -0.000000574047 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.796929203599962 IErMin= 2 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-09 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D+00 0.120D+01 Coeff: -0.197D+00 0.120D+01 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=6.66D-06 MaxDP=1.20D-04 DE=-5.74D-07 OVMax= 1.43D-04 Cycle 3 Pass 1 IDiag 1: E=-0.796929228374377 Delta-E= -0.000000024774 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.796929228374377 IErMin= 3 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-11 BMatP= 7.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-01-0.174D+00 0.115D+01 Coeff: 0.231D-01-0.174D+00 0.115D+01 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=4.62D-07 MaxDP=9.45D-06 DE=-2.48D-08 OVMax= 9.32D-06 Cycle 4 Pass 1 IDiag 1: E=-0.796929228476776 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 8.77D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.796929228476776 IErMin= 4 ErrMin= 8.77D-08 ErrMax= 8.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 3.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-02 0.273D-01-0.201D+00 0.118D+01 Coeff: -0.348D-02 0.273D-01-0.201D+00 0.118D+01 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=5.79D-07 DE=-1.02D-10 OVMax= 5.92D-07 Cycle 5 Pass 1 IDiag 1: E=-0.796929228477187 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.87D-09 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.796929228477187 IErMin= 5 ErrMin= 7.87D-09 ErrMax= 7.87D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-16 BMatP= 1.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-03-0.235D-02 0.177D-01-0.171D+00 0.116D+01 Coeff: 0.298D-03-0.235D-02 0.177D-01-0.171D+00 0.116D+01 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=3.17D-09 MaxDP=5.43D-08 DE=-4.11D-13 OVMax= 6.31D-08 SCF Done: E(RHF) = -0.796929228477 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.1610 KE= 6.864193807262D-01 PE=-1.948426045997D+00 EE= 3.258202766387D-01 Leave Link 502 at Fri Dec 4 13:24:22 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12340263D+02 Leave Link 801 at Fri Dec 4 13:24:22 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 New state 10 was old state 11 Excitation Energies [eV] at current iteration: Root 1 : 5.168855736485709 Root 2 : 10.481239173413930 Root 3 : 11.956377058992020 Root 4 : 15.632590850908300 Root 5 : 15.932050397844480 Root 6 : 15.932050398000530 Root 7 : 15.962081759035560 Root 8 : 15.962081789318190 Root 9 : 16.858586547141240 Root 10 : 33.141123546513110 Root 11 : 33.153303392323860 Root 12 : 49.688243254418000 Root 13 : 50.522416245915330 Root 14 : 50.522416245939490 Root 15 : 50.719952146236620 Root 16 : 50.719952202379180 Root 17 : 52.066274133906350 Root 18 : 56.253131021647860 Root 19 : 56.253133002425570 Root 20 : 56.260207477346680 Root 21 : 56.260207479154170 Root 22 : 56.277042490421390 Root 23 : 56.277042490421540 Root 24 : 56.278754002881640 Root 25 : 56.278754002881830 Root 26 : 56.286920129545050 Root 27 : 56.335918581621410 Root 28 : 82.931529277846790 Root 29 : 83.028676844595350 Root 30 : 118.621629797486900 Root 31 : 119.511646436361800 Root 32 : 119.511646436371400 Root 33 : 119.720064988003200 Root 34 : 119.720064988339400 Root 35 : 121.167503732318500 Root 36 : 162.448474078206400 Root 37 : 162.448989271577700 Root 38 : 162.448996283583200 Root 39 : 162.449260867522500 Root 40 : 162.449261069831100 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.252127032361680 Root 6 not converged, maximum delta is 0.252127032361563 New state 7 was old state 8 Root 7 not converged, maximum delta is 0.321831029131342 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.321831029942703 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.168823433747071 Change is -0.000032302738638 Root 2 : 10.481195333373900 Change is -0.000043840040026 Root 3 : 11.956320576372250 Change is -0.000056482619770 Root 4 : 15.632584368022580 Change is -0.000006482885717 Root 5 : 15.932044332439910 Change is -0.000006065404569 Root 6 : 15.932044332439970 Change is -0.000006065560562 Root 7 : 15.962074377016400 Change is -0.000007412301790 Root 8 : 15.962074377016450 Change is -0.000007382019115 Root 9 : 16.858572688195570 Change is -0.000013858945673 Root 10 : 33.141001892172010 Change is -0.000121654341107 Root 11 : 33.153178074183410 Change is -0.000125318140452 Root 12 : 49.688178253725350 Change is -0.000065000692648 Root 13 : 50.522351091151160 Change is -0.000065154788324 Root 14 : 50.522351091151370 Change is -0.000065154763956 Root 15 : 50.719887369271080 Change is -0.000064776965533 Root 16 : 50.719887369271280 Change is -0.000064833107899 Root 17 : 52.066207351819460 Change is -0.000066782086892 Root 18 : 56.252992524868600 Change is -0.000140477556979 Root 19 : 56.252992524868630 Change is -0.000138496779231 Root 20 : 56.260072727722030 Change is -0.000134751432131 Root 21 : 56.260072727722120 Change is -0.000134749624564 Root 22 : 56.276902325025570 Change is -0.000140165395820 Root 23 : 56.276902325025630 Change is -0.000140165395905 Root 24 : 56.278614565884110 Change is -0.000139436997538 Root 25 : 56.278614565884540 Change is -0.000139436997296 Root 26 : 56.286787428382790 Change is -0.000132701162269 Root 27 : 56.335779958887920 Change is -0.000138622733485 Root 28 : 82.930847978517480 Change is -0.000681299329316 Root 29 : 83.027992982438950 Change is -0.000683862156401 Root 30 : 118.621185821392400 Change is -0.000443976094502 Root 31 : 119.511197728744700 Change is -0.000448707617135 Root 32 : 119.511197728744700 Change is -0.000448707626609 Root 33 : 119.719613595459300 Change is -0.000451392543866 Root 34 : 119.719613595459500 Change is -0.000451392879857 Root 35 : 121.167055094024900 Change is -0.000448638293525 Root 36 : 162.448473864947900 Change is -0.000000213258526 Root 37 : 162.448989029758100 Change is -0.000000241819630 Root 38 : 162.448989029758300 Root 39 : 162.448995987170400 Change is -0.000000296412766 Root 40 : 162.449260871492600 Change is 0.000000003970122 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 5.0030 25.0297 3.1696 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.4443 0.1974 0.0578 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.9130 1.1887 0.0000 2.2464 0.8768 6 1.1887 0.9130 0.0000 2.2464 0.8768 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 1.2652 1.6008 0.6612 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0720 0.0052 0.0182 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1712 0.0293 0.0445 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.3520 -0.4582 0.0000 0.3338 0.3801 6 -0.4582 -0.3520 0.0000 0.3338 0.3801 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.5119 0.2621 0.2820 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.6453 1.2637 0.0000 6 1.2637 -1.6453 0.0000 7 -1.6044 1.2041 0.0000 8 1.2041 1.6044 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.5171 0.0000 0.0000 0.0000 2 -0.7099 -0.7099 0.1849 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.2292 0.0000 0.0000 0.0000 4 0.1965 0.1965 4.0911 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 1.2637 -1.6453 6 0.0000 0.0000 0.0000 0.0000 -1.6453 -1.2637 7 0.0000 0.0000 0.0000 0.0000 1.2601 1.6791 8 0.0000 0.0000 0.0000 0.0000 1.6791 -1.2601 9 0.0000 0.0000 -3.6762 0.0000 0.0000 0.0000 10 0.1295 0.1295 -0.0105 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 1062.2270 -1062.2262 0.0000 0.0003 6 -1062.2262 1062.2270 0.0000 0.0003 7 0.0001 -0.0001 0.0000 0.0000 8 -0.0001 0.0001 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.3602 0.3602 0.2402 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0761 -0.0761 -0.0507 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.3213 -0.5447 0.0000 0.8660 0.5773 6 -0.5447 -0.3213 0.0000 0.8660 0.5773 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.6477 0.6477 0.4318 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.1688 eV 239.87 nm f=3.1696 =0.000 1 -> 2 0.69104 1 -> 4 -0.14277 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 10.4812 eV 118.29 nm f=0.0000 =0.000 1 -> 3 0.70646 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 11.9563 eV 103.70 nm f=0.0578 =0.000 1 -> 2 0.14087 1 -> 4 0.69193 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.6326 eV 79.31 nm f=0.0000 =0.000 1 -> 5 0.70645 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9320 eV 77.82 nm f=0.8768 =0.000 1 -> 6 0.68367 1 -> 7 -0.18043 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9320 eV 77.82 nm f=0.8768 =0.000 1 -> 6 0.18043 1 -> 7 0.68367 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 15.9621 eV 77.67 nm f=0.0000 =0.000 1 -> 8 0.64190 1 -> 9 0.29653 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 15.9621 eV 77.67 nm f=0.0000 =0.000 1 -> 8 -0.29653 1 -> 9 0.64190 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 16.8586 eV 73.54 nm f=0.6612 =0.000 1 -> 10 0.70508 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.1410 eV 37.41 nm f=0.0000 =0.000 1 -> 12 0.70705 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.420980234051 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:24:26 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12340263D+02 Leave Link 801 at Fri Dec 4 13:24:26 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 33277417 LASXX= 166635 LTotXX= 166635 LenRXX= 340516 LTotAB= 173881 MaxLAS= 157710 LenRXY= 0 NonZer= 507151 LenScr= 1441792 LnRSAI= 157710 LnScr1= 720896 LExtra= 0 Total= 2660914 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.4065759145D+00 E2= -0.1444863885D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1185991532D+01 E2 = -0.1444863885D+00 EUMP2 = -0.94141561698574D+00 Leave Link 804 at Fri Dec 4 13:24:26 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.58744686D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.5951373D-01 conv= 1.00D-06. RLE energy= -0.1839058364 E3= -0.90543458D-01 EUMP3= -0.10319590752D+01 E4(DQ)= -0.31700612D-01 UMP4(DQ)= -0.10636596876D+01 E4(SDQ)= -0.50150014D-01 UMP4(SDQ)= -0.10821090894D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.17546249 E(Corr)= -0.97239172089 NORM(A)= 0.13733244D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1304005D-01 conv= 1.00D-06. RLE energy= -0.2226212994 DE(Corr)= -0.21038391 E(CORR)= -1.0073131370 Delta=-3.49D-02 NORM(A)= 0.15044424D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4060763D-01 conv= 1.00D-06. RLE energy= -0.1833793547 DE(Corr)= -0.19584076 E(CORR)= -0.99276998587 Delta= 1.45D-02 NORM(A)= 0.13503439D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1582530D-01 conv= 1.00D-06. RLE energy= -0.2085862147 DE(Corr)= -0.20585225 E(CORR)= -1.0027814787 Delta=-1.00D-02 NORM(A)= 0.14475267D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.5396961D-02 conv= 1.00D-06. RLE energy= -0.2021167480 DE(Corr)= -0.20198961 E(CORR)= -0.99891883501 Delta= 3.86D-03 NORM(A)= 0.14211971D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.9983045D-03 conv= 1.00D-06. RLE energy= -0.2030759902 DE(Corr)= -0.20322487 E(CORR)= -1.0001541015 Delta=-1.24D-03 NORM(A)= 0.14250846D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.3067344D-05 conv= 1.00D-06. RLE energy= -0.2030628692 DE(Corr)= -0.20307563 E(CORR)= -1.0000048604 Delta= 1.49D-04 NORM(A)= 0.14250385D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.9970848D-05 conv= 1.00D-06. RLE energy= -0.2030806246 DE(Corr)= -0.20308213 E(CORR)= -1.0000113580 Delta=-6.50D-06 NORM(A)= 0.14251075D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3844571D-05 conv= 1.00D-06. RLE energy= -0.2030779054 DE(Corr)= -0.20307781 E(CORR)= -1.0000070421 Delta= 4.32D-06 NORM(A)= 0.14250973D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.0017261D-06 conv= 1.00D-06. RLE energy= -0.2030782261 DE(Corr)= -0.20307857 E(CORR)= -1.0000078011 Delta=-7.59D-07 NORM(A)= 0.14250986D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.0554619D-06 conv= 1.00D-06. RLE energy= -0.2030784390 DE(Corr)= -0.20307851 E(CORR)= -1.0000077379 Delta= 6.32D-08 NORM(A)= 0.14250995D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8663395D-07 conv= 1.00D-06. RLE energy= -0.2030784564 DE(Corr)= -0.20307847 E(CORR)= -1.0000076970 Delta= 4.09D-08 NORM(A)= 0.14250995D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2356237D-08 conv= 1.00D-06. RLE energy= -0.2030784587 DE(Corr)= -0.20307846 E(CORR)= -1.0000076893 Delta= 7.65D-09 NORM(A)= 0.14250996D+01 CI/CC converged in 13 iterations to DelEn= 7.65D-09 Conv= 1.00D-08 ErrA1= 3.24D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.170711D+00 ABAB 1 1 2 2 -0.959800D+00 ABAB 1 1 2 4 -0.146915D+00 ABAB 1 1 4 2 -0.146915D+00 Largest amplitude= 9.60D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.797824446129 Root 2 = 15.598868343002 Root 3 = 17.669182387145 Root 4 = 20.937069587323 Root 5 = 21.259854868857 Root 6 = 21.259854868857 Root 7 = 21.301598266436 Root 8 = 21.301598266436 Root 9 = 22.258294471809 Root 10 = 38.707967616172 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.88D-01 Max= 6.52D-02 Root I= 2 Norm= 4.68D-01 Max= 1.89D-01 Root I= 3 Norm= 4.98D-01 Max= 1.38D-01 Root I= 4 Norm= 3.69D-01 Max= 1.64D-01 Root I= 5 Norm= 3.76D-01 Max= 1.82D-01 Root I= 6 Norm= 3.76D-01 Max= 1.80D-01 Root I= 7 Norm= 4.13D-01 Max= 2.04D-01 Root I= 8 Norm= 4.13D-01 Max= 1.66D-01 Root I= 9 Norm= 4.08D-01 Max= 1.64D-01 Root I= 10 Norm= 5.94D-01 Max= 2.13D-01 Root I= 11 Norm= 8.68D-01 Max= 5.59D-01 Root I= 12 Norm= 8.68D-01 Max= 5.86D-01 Root I= 13 Norm= 9.47D-01 Max= 6.71D-01 Root I= 14 Norm= 9.47D-01 Max= 8.02D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 9.530685339079 Root 2 = 11.111184716980 Root 3 = 13.009649735220 Root 4 = 13.157715240329 Root 5 = 16.392369641830 Root 6 = 16.454479032815 Root 7 = 16.454479032815 Root 8 = 16.599907683844 Root 9 = 16.599907683844 Root 10 = 20.844701308999 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.20D-01 Max= 4.08D-02 Root I= 2 Norm= 5.25D-01 Max= 1.15D-01 Root I= 3 Norm= 1.16D-01 Max= 5.72D-02 Root I= 4 Norm= 1.28D-01 Max= 8.66D-02 Root I= 5 Norm= 1.68D-01 Max= 4.52D-02 Root I= 6 Norm= 1.02D-01 Max= 3.97D-02 Root I= 7 Norm= 1.02D-01 Max= 4.11D-02 Root I= 8 Norm= 1.03D-01 Max= 3.87D-02 Root I= 9 Norm= 1.03D-01 Max= 4.27D-02 Root I= 10 Norm= 3.39D-01 Max= 1.36D-01 Root I= 11 Norm= 6.34D-01 Max= 3.56D-01 Root I= 12 Norm= 6.34D-01 Max= 3.53D-01 Root I= 13 Norm= 6.45D-01 Max= 3.57D-01 Root I= 14 Norm= 6.45D-01 Max= 3.59D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 9.438305303186 Root 2 = 10.516947291047 Root 3 = 12.863599194046 Root 4 = 12.900947891097 Root 5 = 16.091701033513 Root 6 = 16.273548096004 Root 7 = 16.273548096004 Root 8 = 16.401762517751 Root 9 = 16.401762517751 Root 10 = 16.849454791766 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.20D-02 Max= 4.50D-03 Root I= 2 Norm= 3.70D-01 Max= 7.98D-02 Root I= 3 Norm= 2.64D-02 Max= 5.07D-03 Root I= 4 Norm= 4.40D-02 Max= 1.01D-02 Root I= 5 Norm= 3.58D-02 Max= 8.39D-03 Root I= 6 Norm= 2.01D-02 Max= 5.07D-03 Root I= 7 Norm= 2.01D-02 Max= 5.73D-03 Root I= 8 Norm= 2.16D-02 Max= 5.67D-03 Root I= 9 Norm= 2.16D-02 Max= 6.13D-03 Root I= 10 Norm= 2.48D-01 Max= 3.95D-02 Root I= 11 Norm= 6.36D-01 Max= 3.61D-01 Root I= 12 Norm= 6.36D-01 Max= 3.60D-01 Root I= 13 Norm= 6.48D-01 Max= 3.49D-01 Root I= 14 Norm= 6.48D-01 Max= 3.78D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 9.440057268805 Root 2 = 9.488280447212 Root 3 = 12.858991813058 Root 4 = 12.869405734185 Root 5 = 16.067863328329 Root 6 = 16.248588003767 Root 7 = 16.248588003767 Root 8 = 16.301773207526 Root 9 = 16.377454860758 Root 10 = 16.377454860758 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.92D-03 Max= 8.69D-04 Root I= 2 Norm= 7.57D-02 Max= 1.64D-02 Root I= 3 Norm= 5.11D-03 Max= 1.10D-03 Root I= 4 Norm= 9.16D-03 Max= 2.18D-03 Root I= 5 Norm= 8.92D-03 Max= 2.19D-03 Root I= 6 Norm= 4.63D-03 Max= 9.88D-04 Root I= 7 Norm= 4.63D-03 Max= 1.01D-03 Root I= 8 Norm= 3.74D-02 Max= 7.03D-03 Root I= 9 Norm= 4.80D-03 Max= 1.13D-03 Root I= 10 Norm= 4.80D-03 Max= 1.12D-03 Root I= 11 Norm= 6.18D-01 Max= 3.42D-01 Root I= 12 Norm= 6.18D-01 Max= 3.48D-01 Root I= 13 Norm= 6.28D-01 Max= 3.51D-01 Root I= 14 Norm= 6.28D-01 Max= 3.52D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 9.440061325556 Root 2 = 9.446791957137 Root 3 = 12.857462605951 Root 4 = 12.863623239672 Root 5 = 16.060898348988 Root 6 = 16.246705348744 Root 7 = 16.246705348744 Root 8 = 16.285660280634 Root 9 = 16.375587218397 Root 10 = 16.375587218397 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 6.13D-04 Max= 1.35D-04 Root I= 2 Norm= 1.21D-02 Max= 2.51D-03 Root I= 3 Norm= 8.17D-04 Max= 1.98D-04 Root I= 4 Norm= 1.58D-03 Max= 4.52D-04 Root I= 5 Norm= 1.84D-03 Max= 3.85D-04 Root I= 6 Norm= 8.00D-04 Max= 1.42D-04 Root I= 7 Norm= 8.00D-04 Max= 1.50D-04 Root I= 8 Norm= 6.34D-03 Max= 1.64D-03 Root I= 9 Norm= 8.93D-04 Max= 1.48D-04 Root I= 10 Norm= 8.93D-04 Max= 1.50D-04 Root I= 11 Norm= 6.27D-01 Max= 3.61D-01 Root I= 12 Norm= 6.27D-01 Max= 3.51D-01 Root I= 13 Norm= 6.91D-01 Max= 3.58D-01 Root I= 14 Norm= 6.91D-01 Max= 4.02D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 9.440051996610 Root 2 = 9.446071269696 Root 3 = 12.857538323109 Root 4 = 12.863466634813 Root 5 = 16.060073497402 Root 6 = 16.246582710866 Root 7 = 16.246582710866 Root 8 = 16.283146680224 Root 9 = 16.375481382967 Root 10 = 16.375481382967 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.21D-05 Max= 1.36D-05 Root I= 2 Norm= 2.06D-03 Max= 3.25D-04 Root I= 3 Norm= 9.05D-05 Max= 2.03D-05 Root I= 4 Norm= 1.99D-04 Max= 4.19D-05 Root I= 5 Norm= 2.59D-04 Max= 4.91D-05 Root I= 6 Norm= 7.24D-05 Max= 1.44D-05 Root I= 7 Norm= 7.24D-05 Max= 1.52D-05 Root I= 8 Norm= 1.59D-03 Max= 4.73D-04 Root I= 9 Norm= 7.30D-05 Max= 1.46D-05 Root I= 10 Norm= 7.30D-05 Max= 1.53D-05 Root I= 11 Norm= 6.81D-01 Max= 3.84D-01 Root I= 12 Norm= 6.81D-01 Max= 3.81D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 9.440050924435 Root 2 = 9.445541139038 Root 3 = 12.857538893497 Root 4 = 12.863442131805 Root 5 = 16.060088427676 Root 6 = 16.246580581598 Root 7 = 16.246580581598 Root 8 = 16.282666939108 Root 9 = 16.375487004688 Root 10 = 16.375487004688 Norms of the Right Residuals Root I= 1 Norm= 7.23D-06 Max= 1.24D-06 Root I= 2 Norm= 2.35D-04 Max= 4.93D-05 Root I= 3 Norm= 1.18D-05 Max= 2.02D-06 Root I= 4 Norm= 2.52D-05 Max= 4.69D-06 Root I= 5 Norm= 3.61D-05 Max= 5.61D-06 Root I= 6 Norm= 6.92D-06 Max= 1.29D-06 Root I= 7 Norm= 6.92D-06 Max= 1.04D-06 Root I= 8 Norm= 2.70D-04 Max= 4.57D-05 Root I= 9 Norm= 9.17D-06 Max= 1.77D-06 Root I= 10 Norm= 9.17D-06 Max= 1.93D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 101, NOld= 92, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 9.440051069975 Root 2 = 9.445537583704 Root 3 = 12.857538394165 Root 4 = 12.863439063768 Root 5 = 16.060081561832 Root 6 = 16.246581248394 Root 7 = 16.246581249480 Root 8 = 16.282658669762 Root 9 = 16.375488640909 Root 10 = 16.375488642782 Norms of the Right Residuals Root I= 1 Norm= 1.85D-06 Max= 3.58D-07 Root I= 2 Norm= 2.34D-05 Max= 4.69D-06 Root I= 3 Norm= 1.53D-06 Max= 3.25D-07 Root I= 4 Norm= 2.51D-06 Max= 4.60D-07 Root I= 5 Norm= 4.21D-06 Max= 7.77D-07 Root I= 6 Norm= 1.02D-06 Max= 1.63D-07 Root I= 7 Norm= 1.04D-06 Max= 1.62D-07 Root I= 8 Norm= 2.93D-05 Max= 5.57D-06 Root I= 9 Norm= 1.79D-06 Max= 2.93D-07 Root I= 10 Norm= 1.78D-06 Max= 3.06D-07 New vectors created: 8 Right Eigenvector. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 109, NOld= 101, NNew= 8 Right eigenvalues (eV) at iteration 9 Root 1 = 9.440051041654 Root 2 = 9.445539453120 Root 3 = 12.857538538257 Root 4 = 12.863438880286 Root 5 = 16.060080933449 Root 6 = 16.246580998962 Root 7 = 16.246581001026 Root 8 = 16.282655557080 Root 9 = 16.375488713753 Root 10 = 16.375488714968 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 Root I= 2 Norm= 3.39D-06 Max= 7.67D-07 Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 Root I= 4 Norm= 4.07D-07 Max= 8.75D-08 Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 Root I= 6 Norm= 3.03D-07 Max= 5.07D-08 Root I= 7 Norm= 3.05D-07 Max= 5.27D-08 Root I= 8 Norm= 3.12D-06 Max= 4.58D-07 Root I= 9 Norm= 3.74D-07 Max= 4.50D-08 Root I= 10 Norm= 3.72D-07 Max= 4.66D-08 New vectors created: 5 Right Eigenvector. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 109, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 9.440051041654 Root 2 = 9.445539325288 Root 3 = 12.857538538257 Root 4 = 12.863438878358 Root 5 = 16.060080933449 Root 6 = 16.246580986592 Root 7 = 16.246580986592 Root 8 = 16.282655064168 Root 9 = 16.375488739847 Root 10 = 16.375488739847 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 Root I= 6 Norm= 1.97D-07 Max= 2.39D-08 Root I= 7 Norm= 1.46D-07 Max= 2.02D-08 Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 Root I= 9 Norm= 2.37D-07 Max= 3.32D-08 Root I= 10 Norm= 2.40D-07 Max= 4.00D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 118, NOld= 114, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.440051041654 Root 2 = 9.445539325288 Root 3 = 12.857538538257 Root 4 = 12.863438878358 Root 5 = 16.060080933449 Root 6 = 16.246580985918 Root 7 = 16.246580987137 Root 8 = 16.282655064168 Root 9 = 16.375488734630 Root 10 = 16.375488737520 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 Root I= 6 Norm= 2.07D-07 Max= 2.48D-08 Root I= 7 Norm= 2.15D-07 Max= 3.05D-08 Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 Root I= 9 Norm= 1.53D-07 Max= 2.61D-08 Root I= 10 Norm= 1.93D-07 Max= 2.88D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 118, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 9.440051041654 Root 2 = 9.445539325288 Root 3 = 12.857538538257 Root 4 = 12.863438878358 Root 5 = 16.060080933449 Root 6 = 16.246580984539 Root 7 = 16.246580985711 Root 8 = 16.282655064168 Root 9 = 16.375488734560 Root 10 = 16.375488734560 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 Root I= 6 Norm= 1.97D-07 Max= 2.88D-08 Root I= 7 Norm= 1.97D-07 Max= 2.92D-08 Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 Root I= 9 Norm= 1.54D-07 Max= 1.70D-08 Root I= 10 Norm= 1.25D-07 Max= 2.00D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 Right eigenvalues (eV) at iteration 13 Root 1 = 9.440051041654 Root 2 = 9.445539325288 Root 3 = 12.857538538257 Root 4 = 12.863438878358 Root 5 = 16.060080933449 Root 6 = 16.246580985150 Root 7 = 16.246580985150 Root 8 = 16.282655064168 Root 9 = 16.375488734488 Root 10 = 16.375488734488 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 Root I= 6 Norm= 2.08D-07 Max= 3.43D-08 Root I= 7 Norm= 2.24D-07 Max= 3.47D-08 Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 Root I= 9 Norm= 1.49D-07 Max= 2.39D-08 Root I= 10 Norm= 1.65D-07 Max= 2.00D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 125, NOld= 123, NNew= 2 Right eigenvalues (eV) at iteration 14 Root 1 = 9.440051041654 Root 2 = 9.445539325288 Root 3 = 12.857538538257 Root 4 = 12.863438878358 Root 5 = 16.060080933449 Root 6 = 16.246580985020 Root 7 = 16.246580985020 Root 8 = 16.282655064168 Root 9 = 16.375488734486 Root 10 = 16.375488734486 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 Root I= 6 Norm= 1.36D-07 Max= 1.57D-08 Root I= 7 Norm= 1.61D-07 Max= 2.24D-08 Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 Root I= 9 Norm= 1.74D-07 Max= 2.80D-08 Root I= 10 Norm= 2.27D-07 Max= 2.52D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 126 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 127 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 127, NOld= 125, NNew= 2 Right eigenvalues (eV) at iteration 15 Root 1 = 9.440051041654 Root 2 = 9.445539325288 Root 3 = 12.857538538257 Root 4 = 12.863438878358 Root 5 = 16.060080933448 Root 6 = 16.246580985024 Root 7 = 16.246580985024 Root 8 = 16.282655064168 Root 9 = 16.375488734024 Root 10 = 16.375488734024 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 Root I= 6 Norm= 1.83D-07 Max= 2.92D-08 Root I= 7 Norm= 1.34D-07 Max= 1.53D-08 Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 Root I= 9 Norm= 1.34D-07 Max= 1.75D-08 Root I= 10 Norm= 1.50D-07 Max= 2.53D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 128 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 128, NOld= 127, NNew= 1 Right eigenvalues (eV) at iteration 16 Root 1 = 9.440051041654 Root 2 = 9.445539325288 Root 3 = 12.857538538257 Root 4 = 12.863438878358 Root 5 = 16.060080933449 Root 6 = 16.246580984606 Root 7 = 16.246580984606 Root 8 = 16.282655064168 Root 9 = 16.375488734023 Root 10 = 16.375488734023 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 Root I= 6 Norm= 1.66D-07 Max= 2.86D-08 Root I= 7 Norm= 1.43D-07 Max= 1.63D-08 Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 Root I= 9 Norm= 1.44D-07 Max= 2.46D-08 Root I= 10 Norm= 1.45D-07 Max= 2.13D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 129 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 129, NOld= 128, NNew= 1 Right eigenvalues (eV) at iteration 17 Root 1 = 9.440051041654 Root 2 = 9.445539325288 Root 3 = 12.857538538258 Root 4 = 12.863438878358 Root 5 = 16.060080933449 Root 6 = 16.246580984555 Root 7 = 16.246580984555 Root 8 = 16.282655064168 Root 9 = 16.375488734035 Root 10 = 16.375488734035 Norms of the Right Residuals Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 Root I= 6 Norm= 1.48D-07 Max= 2.36D-08 Root I= 7 Norm= 1.31D-07 Max= 1.43D-08 Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 Root I= 9 Norm= 1.72D-07 Max= 2.98D-08 Root I= 10 Norm= 1.55D-07 Max= 1.90D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.346915507497 9.440051041654 131.338471577027 2 0.347117198218 9.445539325288 131.262158011516 3 0.472505867551 12.857538538258 96.429178238965 4 0.472722701069 12.863438878358 96.384947069321 5 0.590197140130 16.060080933449 77.200225861736 6 0.597050891195 16.246580984555 76.314018106252 7 0.597050891195 16.246580984555 76.314018106252 8 0.598376589285 16.282655064168 76.144945067862 9 0.601788164027 16.375488734035 75.713274611651 10 0.601788164027 16.375488734035 75.713274611651 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.4401 eV 131.34 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.635032 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.635032 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.290706 1 1 1 1 3 1 2 1 0.290706 ---------------------------------------------- Excited State 2: Singlet-A 9.4455 eV 131.26 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.223856 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.223856 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.939018 ---------------------------------------------- Excited State 3: Singlet-A 12.8575 eV 96.43 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.122816 1 1 4 1 -0.493028 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.122816 1 1 4 1 -0.493028 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.471443 1 1 1 1 3 1 2 1 0.471443 ---------------------------------------------- Excited State 4: Singlet-A 12.8634 eV 96.38 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.477393 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.477393 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.280057 1 1 1 1 2 1 4 1 -0.453342 1 1 1 1 4 1 2 1 -0.453342 1 1 1 1 4 1 4 1 -0.156769 ---------------------------------------------- Excited State 5: Singlet-A 16.0601 eV 77.20 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.185985 1 1 10 1 -0.429859 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.185985 1 1 10 1 -0.429859 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.186877 1 1 1 1 2 1 5 1 0.480612 1 1 1 1 3 1 2 1 0.186877 1 1 1 1 5 1 2 1 0.480612 ---------------------------------------------- Excited State 6: Singlet-A 16.2466 eV 76.31 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.481540 1 1 9 1 -0.128781 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.481540 1 1 9 1 -0.128781 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.464518 1 1 1 1 2 1 7 1 -0.167815 1 1 1 1 6 1 2 1 -0.464518 1 1 1 1 7 1 2 1 -0.167815 ---------------------------------------------- Excited State 7: Singlet-A 16.2466 eV 76.31 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.266138 1 1 9 1 0.421469 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.266138 1 1 9 1 0.421469 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 -0.493407 1 1 1 1 7 1 2 1 -0.493407 ---------------------------------------------- Excited State 8: Singlet-A 16.2827 eV 76.14 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.178003 1 1 5 1 0.484100 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.178003 1 1 5 1 0.484100 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.143066 1 1 1 1 2 1 4 1 0.205601 1 1 1 1 2 1 10 1 -0.416273 1 1 1 1 4 1 2 1 0.205601 1 1 1 1 10 1 2 1 -0.416273 ---------------------------------------------- Excited State 9: Singlet-A 16.3755 eV 75.71 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.111113 1 1 7 1 0.491389 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.111113 1 1 7 1 0.491389 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.183590 1 1 1 1 2 1 9 1 -0.452261 1 1 1 1 8 1 2 1 -0.183590 1 1 1 1 9 1 2 1 -0.452261 ---------------------------------------------- Excited State 10: Singlet-A 16.3755 eV 75.71 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.308678 1 1 7 1 -0.398156 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.308678 1 1 7 1 -0.398156 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.465822 1 1 1 1 2 1 9 1 0.145793 1 1 1 1 8 1 2 1 0.465822 1 1 1 1 9 1 2 1 0.145793 Total Energy, E(EOM-CCSD) = -0.398219525304 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:25:15 2020, MaxMem= 33554432 cpu: 8.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 67 7.275446 Leave Link 108 at Fri Dec 4 13:25:16 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.850000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.850000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 67.6613392 67.6613392 Leave Link 202 at Fri Dec 4 13:25:16 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1374486256 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:25:16 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.80D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:25:16 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:25:16 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:25:17 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.933627656435031 Leave Link 401 at Fri Dec 4 13:25:17 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071136. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.795290744145978 DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.795290744145978 IErMin= 1 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 1.78D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.173 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=4.20D-04 OVMax= 5.50D-04 Cycle 2 Pass 1 IDiag 1: E=-0.795291265059570 Delta-E= -0.000000520914 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.795291265059570 IErMin= 2 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-09 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D+00 0.120D+01 Coeff: -0.199D+00 0.120D+01 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=6.30D-06 MaxDP=1.09D-04 DE=-5.21D-07 OVMax= 1.35D-04 Cycle 3 Pass 1 IDiag 1: E=-0.795291287306271 Delta-E= -0.000000022247 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.795291287306271 IErMin= 3 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 6.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-01-0.168D+00 0.115D+01 Coeff: 0.226D-01-0.168D+00 0.115D+01 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=8.21D-06 DE=-2.22D-08 OVMax= 8.22D-06 Cycle 4 Pass 1 IDiag 1: E=-0.795291287387564 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 7.65D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.795291287387564 IErMin= 4 ErrMin= 7.65D-08 ErrMax= 7.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-14 BMatP= 3.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.256D-01-0.195D+00 0.117D+01 Coeff: -0.329D-02 0.256D-01-0.195D+00 0.117D+01 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=5.46D-07 DE=-8.13D-11 OVMax= 5.32D-07 Cycle 5 Pass 1 IDiag 1: E=-0.795291287387890 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.795291287387890 IErMin= 5 ErrMin= 1.11D-08 ErrMax= 1.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-15 BMatP= 9.33D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.959D-04-0.756D-03 0.618D-02-0.107D+00 0.110D+01 Coeff: 0.959D-04-0.756D-03 0.618D-02-0.107D+00 0.110D+01 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=8.46D-08 DE=-3.26D-13 OVMax= 1.71D-07 SCF Done: E(RHF) = -0.795291287388 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.1560 KE= 6.879953358465D-01 PE=-1.945633576757D+00 EE= 3.248983279146D-01 Leave Link 502 at Fri Dec 4 13:25:18 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12342809D+02 Leave Link 801 at Fri Dec 4 13:25:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 6 New state 6 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.165514224240656 Root 2 : 10.449368943958280 Root 3 : 11.961436132617930 Root 4 : 15.674610962078850 Root 5 : 15.927242318097400 Root 6 : 15.927242375443760 Root 7 : 15.943143384541340 Root 8 : 15.943143402416760 Root 9 : 16.736601092011670 Root 10 : 33.094411336684800 Root 11 : 33.153286680166130 Root 12 : 49.791364030224050 Root 13 : 50.527544595970210 Root 14 : 50.527544605246430 Root 15 : 50.695376769690860 Root 16 : 50.695376802467360 Root 17 : 51.897847588905920 Root 18 : 56.243622280472200 Root 19 : 56.243623509324440 Root 20 : 56.250421347270870 Root 21 : 56.250422045411870 Root 22 : 56.267258507602670 Root 23 : 56.267258507602790 Root 24 : 56.268866689745540 Root 25 : 56.268866689745610 Root 26 : 56.273808554416900 Root 27 : 56.309462974182710 Root 28 : 82.927035391833170 Root 29 : 83.000465793136400 Root 30 : 118.724216349749900 Root 31 : 119.518178706722000 Root 32 : 119.518178710230600 Root 33 : 119.695191950977900 Root 34 : 119.695191951209200 Root 35 : 120.984171116645600 Root 36 : 162.440174659918500 Root 37 : 162.440576350798000 Root 38 : 162.440807073072200 Root 39 : 162.440976667061200 Root 40 : 162.441053842175000 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.125631448672974 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.125631448949613 New state 7 was old state 8 Root 7 not converged, maximum delta is 0.127096698156037 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.127096698426131 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.165482177386867 Change is -0.000032046853790 Root 2 : 10.449325356839260 Change is -0.000043587119015 Root 3 : 11.961379035852960 Change is -0.000057096764971 Root 4 : 15.674604513124680 Change is -0.000006448954168 Root 5 : 15.927236229146390 Change is -0.000006146297369 Root 6 : 15.927236229146420 Change is -0.000006088950983 Root 7 : 15.943136020306760 Change is -0.000007382110000 Root 8 : 15.943136020306770 Change is -0.000007364234568 Root 9 : 16.736587434401830 Change is -0.000013657609841 Root 10 : 33.094289217375710 Change is -0.000122119309093 Root 11 : 33.153161071698730 Change is -0.000125608467405 Root 12 : 49.791298767227840 Change is -0.000065262996217 Root 13 : 50.527479308164790 Change is -0.000065297081639 Root 14 : 50.527479308165220 Change is -0.000065287804989 Root 15 : 50.695311855962150 Change is -0.000064946505218 Root 16 : 50.695311855962300 Change is -0.000064913728560 Root 17 : 51.897780945824170 Change is -0.000066643081741 Root 18 : 56.243483274461370 Change is -0.000139006010825 Root 19 : 56.243483274461620 Change is -0.000140234862822 Root 20 : 56.250285835806120 Change is -0.000136209605747 Root 21 : 56.250285835806230 Change is -0.000135511464634 Root 22 : 56.267117988984980 Change is -0.000140518617690 Root 23 : 56.267117988985110 Change is -0.000140518617678 Root 24 : 56.268726856662630 Change is -0.000139833082984 Root 25 : 56.268726856662650 Change is -0.000139833082900 Root 26 : 56.273674972403600 Change is -0.000133582013302 Root 27 : 56.309323715421290 Change is -0.000139258761424 Root 28 : 82.926351759662720 Change is -0.000683632170450 Root 29 : 82.999779653587890 Change is -0.000686139548506 Root 30 : 118.723770905036600 Change is -0.000445444713216 Root 31 : 119.517728610994000 Change is -0.000450099236640 Root 32 : 119.517728610995900 Change is -0.000450095726108 Root 33 : 119.694739286030700 Change is -0.000452665178462 Root 34 : 119.694739286030800 Change is -0.000452664947072 Root 35 : 120.983720934380100 Change is -0.000450182265494 Root 36 : 162.440174460736500 Change is -0.000000199182005 Root 37 : 162.440576079090400 Change is -0.000000271707588 Root 38 : 162.440806850332200 Change is -0.000000222739950 Root 39 : 162.440806850332400 Change is -0.000169816728788 Root 40 : 162.441053657715000 Change is -0.000000184459990 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 5.0642 25.6464 3.2456 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.4750 0.2256 0.0661 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8539 1.2314 0.0000 2.2455 0.8762 6 1.2314 0.8539 0.0000 2.2455 0.8762 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 1.2918 1.6688 0.6843 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0681 0.0046 0.0163 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.1679 0.0282 0.0428 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.3293 -0.4749 0.0000 0.3339 0.3803 6 -0.4749 -0.3293 0.0000 0.3339 0.3803 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.5154 0.2656 0.2879 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 1.7274 1.1979 0.0000 6 1.1979 -1.7274 0.0000 7 -1.7167 -1.0961 0.0000 8 1.0961 -1.7167 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.4954 0.0000 0.0000 0.0000 2 -0.7107 -0.7107 0.1643 0.0000 0.0000 0.0000 3 0.0000 0.0000 -1.2218 0.0000 0.0000 0.0000 4 0.1886 0.1886 4.1539 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 1.1979 -1.7274 6 0.0000 0.0000 0.0000 0.0000 -1.7274 -1.1979 7 0.0000 0.0000 0.0000 0.0000 -1.1434 1.7908 8 0.0000 0.0000 0.0000 0.0000 -1.7908 -1.1434 9 0.0000 0.0000 -3.7495 0.0000 0.0000 0.0000 10 0.1333 0.1333 -0.0241 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0001 -0.0001 0.0000 0.0000 90.00 8 -0.0001 0.0001 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 1043.0997 -1043.1001 0.0000 -0.0001 6 -1043.1001 1043.0997 0.0000 -0.0001 7 0.0045 -0.0045 0.0000 0.0000 8 -0.0045 0.0045 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.3449 0.3449 0.2299 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0798 -0.0798 -0.0532 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.2812 -0.5847 0.0000 0.8659 0.5773 6 -0.5847 -0.2812 0.0000 0.8659 0.5773 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.6658 0.6658 0.4438 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.1655 eV 240.02 nm f=3.2456 =0.000 1 -> 2 0.69065 1 -> 4 0.14450 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 10.4493 eV 118.65 nm f=0.0000 =0.000 1 -> 3 0.70653 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 11.9614 eV 103.65 nm f=0.0661 =0.000 1 -> 2 -0.14260 1 -> 4 0.69159 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.6746 eV 79.10 nm f=0.0000 =0.000 1 -> 5 0.70651 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9272 eV 77.84 nm f=0.8762 =0.000 1 -> 6 0.42255 1 -> 7 -0.56694 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9272 eV 77.84 nm f=0.8762 =0.000 1 -> 6 0.56694 1 -> 7 0.42255 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 15.9431 eV 77.77 nm f=0.0000 =0.000 1 -> 8 0.64427 1 -> 9 -0.29134 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 15.9431 eV 77.77 nm f=0.0000 =0.000 1 -> 8 0.29134 1 -> 9 0.64427 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 16.7366 eV 74.08 nm f=0.6843 =0.000 1 -> 10 0.70509 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.0943 eV 37.46 nm f=0.0000 =0.000 1 -> 12 0.70705 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.420901515854 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:25:21 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12342809D+02 Leave Link 801 at Fri Dec 4 13:25:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 33277481 LASXX= 166635 LTotXX= 166635 LenRXX= 340516 LTotAB= 173881 MaxLAS= 157290 LenRXY= 0 NonZer= 507151 LenScr= 1441792 LnRSAI= 157290 LnScr1= 720896 LExtra= 0 Total= 2660494 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.4239085872D+00 E2= -0.1478183848D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1193276409D+01 E2 = -0.1478183848D+00 EUMP2 = -0.94310967222531D+00 Leave Link 804 at Fri Dec 4 13:25:21 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.62661483D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.5594356D-01 conv= 1.00D-06. RLE energy= -0.1852686048 E3= -0.93401221D-01 EUMP3= -0.10365108932D+01 E4(DQ)= -0.31089346D-01 UMP4(DQ)= -0.10676002391D+01 E4(SDQ)= -0.50213099D-01 UMP4(SDQ)= -0.10867239922D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.17770468 E(Corr)= -0.97299596670 NORM(A)= 0.13755989D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1649295D-01 conv= 1.00D-06. RLE energy= -0.2247406951 DE(Corr)= -0.21268383 E(CORR)= -1.0079751189 Delta=-3.50D-02 NORM(A)= 0.15086688D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4652711D-01 conv= 1.00D-06. RLE energy= -0.1841830619 DE(Corr)= -0.19669639 E(CORR)= -0.99198767328 Delta= 1.60D-02 NORM(A)= 0.13500029D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2254048D-01 conv= 1.00D-06. RLE energy= -0.2102822361 DE(Corr)= -0.20805823 E(CORR)= -1.0033495189 Delta=-1.14D-02 NORM(A)= 0.14501740D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.6475456D-02 conv= 1.00D-06. RLE energy= -0.2036821084 DE(Corr)= -0.20344222 E(CORR)= -0.99873350396 Delta= 4.62D-03 NORM(A)= 0.14234364D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.4714129D-03 conv= 1.00D-06. RLE energy= -0.2046996330 DE(Corr)= -0.20488611 E(CORR)= -1.0001773942 Delta=-1.44D-03 NORM(A)= 0.14275399D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.4459288D-05 conv= 1.00D-06. RLE energy= -0.2046861520 DE(Corr)= -0.20469837 E(CORR)= -0.99998965736 Delta= 1.88D-04 NORM(A)= 0.14274926D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0408772D-04 conv= 1.00D-06. RLE energy= -0.2047019943 DE(Corr)= -0.20470540 E(CORR)= -0.99999669170 Delta=-7.03D-06 NORM(A)= 0.14275538D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7248054D-05 conv= 1.00D-06. RLE energy= -0.2047027955 DE(Corr)= -0.20470108 E(CORR)= -0.99999236736 Delta= 4.32D-06 NORM(A)= 0.14275571D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0669446D-05 conv= 1.00D-06. RLE energy= -0.2047008969 DE(Corr)= -0.20470092 E(CORR)= -0.99999220691 Delta= 1.60D-07 NORM(A)= 0.14275500D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.1525099D-06 conv= 1.00D-06. RLE energy= -0.2047013553 DE(Corr)= -0.20470149 E(CORR)= -0.99999277748 Delta=-5.71D-07 NORM(A)= 0.14275518D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8096011D-07 conv= 1.00D-06. RLE energy= -0.2047013750 DE(Corr)= -0.20470139 E(CORR)= -0.99999267713 Delta= 1.00D-07 NORM(A)= 0.14275519D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.1466518D-08 conv= 1.00D-06. RLE energy= -0.2047013755 DE(Corr)= -0.20470138 E(CORR)= -0.99999266631 Delta= 1.08D-08 NORM(A)= 0.14275519D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1526376D-08 conv= 1.00D-06. RLE energy= -0.2047013830 DE(Corr)= -0.20470138 E(CORR)= -0.99999266699 Delta=-6.78D-10 NORM(A)= 0.14275519D+01 CI/CC converged in 14 iterations to DelEn=-6.78D-10 Conv= 1.00D-08 ErrA1= 2.15D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.170883D+00 ABAB 1 1 2 2 -0.963324D+00 ABAB 1 1 2 4 0.147020D+00 ABAB 1 1 4 2 0.147020D+00 Largest amplitude= 9.63D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.831485663298 Root 2 = 15.608320098733 Root 3 = 17.723887710043 Root 4 = 21.024382007795 Root 5 = 21.298525189037 Root 6 = 21.298525189037 Root 7 = 21.325352387807 Root 8 = 21.325352387807 Root 9 = 22.177664626145 Root 10 = 38.705314254412 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.86D-01 Max= 6.75D-02 Root I= 2 Norm= 4.67D-01 Max= 1.89D-01 Root I= 3 Norm= 5.00D-01 Max= 1.39D-01 Root I= 4 Norm= 3.71D-01 Max= 1.66D-01 Root I= 5 Norm= 3.78D-01 Max= 1.85D-01 Root I= 6 Norm= 3.78D-01 Max= 1.81D-01 Root I= 7 Norm= 4.04D-01 Max= 1.95D-01 Root I= 8 Norm= 4.04D-01 Max= 1.55D-01 Root I= 9 Norm= 4.08D-01 Max= 1.65D-01 Root I= 10 Norm= 5.96D-01 Max= 2.14D-01 Root I= 11 Norm= 8.72D-01 Max= 7.79D-01 Root I= 12 Norm= 8.72D-01 Max= 7.86D-01 Root I= 13 Norm= 9.24D-01 Max= 8.30D-01 Root I= 14 Norm= 9.24D-01 Max= 7.56D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 9.582132671122 Root 2 = 12.239351301277 Root 3 = 12.995380965914 Root 4 = 13.135054535974 Root 5 = 16.373398011745 Root 6 = 16.455780648457 Root 7 = 16.455780648457 Root 8 = 16.596384512181 Root 9 = 16.596384512181 Root 10 = 21.117633709599 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.17D-01 Max= 4.03D-02 Root I= 2 Norm= 5.91D-01 Max= 1.58D-01 Root I= 3 Norm= 1.14D-01 Max= 5.59D-02 Root I= 4 Norm= 1.97D-01 Max= 1.02D-01 Root I= 5 Norm= 1.61D-01 Max= 4.54D-02 Root I= 6 Norm= 1.03D-01 Max= 3.72D-02 Root I= 7 Norm= 1.03D-01 Max= 4.05D-02 Root I= 8 Norm= 1.09D-01 Max= 4.80D-02 Root I= 9 Norm= 1.09D-01 Max= 4.40D-02 Root I= 10 Norm= 3.12D-01 Max= 1.06D-01 Root I= 11 Norm= 6.37D-01 Max= 3.27D-01 Root I= 12 Norm= 6.37D-01 Max= 3.01D-01 Root I= 13 Norm= 6.80D-01 Max= 3.32D-01 Root I= 14 Norm= 6.80D-01 Max= 3.82D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 9.489308481055 Root 2 = 11.722511013553 Root 3 = 12.849326458802 Root 4 = 12.880238439550 Root 5 = 16.097291063170 Root 6 = 16.276082583549 Root 7 = 16.276082583549 Root 8 = 16.399838302259 Root 9 = 16.399838302259 Root 10 = 18.990839507646 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.10D-02 Max= 4.68D-03 Root I= 2 Norm= 5.08D-01 Max= 1.49D-01 Root I= 3 Norm= 2.47D-02 Max= 5.11D-03 Root I= 4 Norm= 1.07D-01 Max= 2.77D-02 Root I= 5 Norm= 3.49D-02 Max= 8.08D-03 Root I= 6 Norm= 1.99D-02 Max= 5.13D-03 Root I= 7 Norm= 1.99D-02 Max= 5.60D-03 Root I= 8 Norm= 2.28D-02 Max= 6.19D-03 Root I= 9 Norm= 2.28D-02 Max= 6.48D-03 Root I= 10 Norm= 6.03D-01 Max= 1.23D-01 Root I= 11 Norm= 6.36D-01 Max= 3.44D-01 Root I= 12 Norm= 6.36D-01 Max= 2.88D-01 Root I= 13 Norm= 6.96D-01 Max= 3.34D-01 Root I= 14 Norm= 6.96D-01 Max= 3.99D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 9.491591766768 Root 2 = 9.617984309529 Root 3 = 12.844596145695 Root 4 = 12.852134358354 Root 5 = 16.073573737969 Root 6 = 16.250558561360 Root 7 = 16.250558561360 Root 8 = 16.359666235289 Root 9 = 16.374891418396 Root 10 = 16.374891418396 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.61D-03 Max= 7.99D-04 Root I= 2 Norm= 1.59D-01 Max= 2.62D-02 Root I= 3 Norm= 4.57D-03 Max= 1.02D-03 Root I= 4 Norm= 1.04D-02 Max= 2.16D-03 Root I= 5 Norm= 9.07D-03 Max= 2.25D-03 Root I= 6 Norm= 4.85D-03 Max= 1.02D-03 Root I= 7 Norm= 4.85D-03 Max= 1.00D-03 Root I= 8 Norm= 9.41D-02 Max= 2.05D-02 Root I= 9 Norm= 5.12D-03 Max= 1.07D-03 Root I= 10 Norm= 5.12D-03 Max= 1.14D-03 Root I= 11 Norm= 6.54D-01 Max= 3.64D-01 Root I= 12 Norm= 6.54D-01 Max= 3.04D-01 Root I= 13 Norm= 6.76D-01 Max= 3.86D-01 Root I= 14 Norm= 6.76D-01 Max= 3.68D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 9.491579940785 Root 2 = 9.500646559717 Root 3 = 12.842615438969 Root 4 = 12.846855909047 Root 5 = 16.067042592501 Root 6 = 16.248700031003 Root 7 = 16.248700031003 Root 8 = 16.292778215653 Root 9 = 16.373048162993 Root 10 = 16.373048162993 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 6.29D-04 Max= 1.35D-04 Root I= 2 Norm= 2.57D-02 Max= 5.68D-03 Root I= 3 Norm= 8.27D-04 Max= 1.91D-04 Root I= 4 Norm= 1.56D-03 Max= 3.05D-04 Root I= 5 Norm= 1.68D-03 Max= 3.02D-04 Root I= 6 Norm= 8.99D-04 Max= 1.45D-04 Root I= 7 Norm= 8.99D-04 Max= 1.69D-04 Root I= 8 Norm= 1.31D-02 Max= 2.74D-03 Root I= 9 Norm= 8.61D-04 Max= 1.38D-04 Root I= 10 Norm= 8.61D-04 Max= 1.44D-04 Root I= 11 Norm= 7.06D-01 Max= 3.96D-01 Root I= 12 Norm= 7.06D-01 Max= 3.69D-01 Root I= 13 Norm= 6.70D-01 Max= 3.54D-01 Root I= 14 Norm= 6.70D-01 Max= 3.88D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 9.491603541034 Root 2 = 9.497204364547 Root 3 = 12.842685297720 Root 4 = 12.846618234661 Root 5 = 16.066214555635 Root 6 = 16.248576916792 Root 7 = 16.248576916792 Root 8 = 16.286666829452 Root 9 = 16.372940103735 Root 10 = 16.372940103735 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 6.06D-05 Max= 1.26D-05 Root I= 2 Norm= 4.72D-03 Max= 9.18D-04 Root I= 3 Norm= 8.75D-05 Max= 1.83D-05 Root I= 4 Norm= 2.26D-04 Max= 4.35D-05 Root I= 5 Norm= 2.36D-04 Max= 4.67D-05 Root I= 6 Norm= 6.79D-05 Max= 1.50D-05 Root I= 7 Norm= 6.79D-05 Max= 1.56D-05 Root I= 8 Norm= 2.27D-03 Max= 3.92D-04 Root I= 9 Norm= 6.47D-05 Max= 1.41D-05 Root I= 10 Norm= 5.88D-05 Max= 1.23D-05 Root I= 11 Norm= 6.36D-01 Max= 3.51D-01 Root I= 12 Norm= 6.36D-01 Max= 2.97D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 9.491602332226 Root 2 = 9.496069292680 Root 3 = 12.842679775057 Root 4 = 12.846577724551 Root 5 = 16.066230274902 Root 6 = 16.248573145952 Root 7 = 16.248573145952 Root 8 = 16.285720015754 Root 9 = 16.372943224941 Root 10 = 16.372943224941 Norms of the Right Residuals Root I= 1 Norm= 6.86D-06 Max= 1.27D-06 Root I= 2 Norm= 5.14D-04 Max= 1.12D-04 Root I= 3 Norm= 1.03D-05 Max= 1.99D-06 Root I= 4 Norm= 2.31D-05 Max= 4.53D-06 Root I= 5 Norm= 2.83D-05 Max= 4.54D-06 Root I= 6 Norm= 7.51D-06 Max= 1.27D-06 Root I= 7 Norm= 7.50D-06 Max= 1.41D-06 Root I= 8 Norm= 3.66D-04 Max= 8.31D-05 Root I= 9 Norm= 6.73D-06 Max= 1.22D-06 Root I= 10 Norm= 6.70D-06 Max= 1.21D-06 New vectors created: 10 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 102, NOld= 92, NNew= 10 Right eigenvalues (eV) at iteration 8 Root 1 = 9.491602270379 Root 2 = 9.496084367563 Root 3 = 12.842679760539 Root 4 = 12.846578163128 Root 5 = 16.066223976121 Root 6 = 16.248573917161 Root 7 = 16.248573917161 Root 8 = 16.285697442482 Root 9 = 16.372944429927 Root 10 = 16.372944430182 Norms of the Right Residuals Root I= 1 Norm= 9.47D-07 Max= 1.86D-07 Root I= 2 Norm= 4.87D-05 Max= 1.01D-05 Root I= 3 Norm= 1.54D-06 Max= 3.13D-07 Root I= 4 Norm= 2.55D-06 Max= 4.23D-07 Root I= 5 Norm= 3.41D-06 Max= 5.95D-07 Root I= 6 Norm= 1.27D-06 Max= 1.98D-07 Root I= 7 Norm= 1.24D-06 Max= 1.95D-07 Root I= 8 Norm= 5.52D-05 Max= 1.49D-05 Root I= 9 Norm= 1.26D-06 Max= 2.28D-07 Root I= 10 Norm= 1.26D-06 Max= 2.05D-07 New vectors created: 7 Right Eigenvector. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 109, NOld= 102, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 9.491602253553 Root 2 = 9.496090632590 Root 3 = 12.842679838581 Root 4 = 12.846578631806 Root 5 = 16.066223255759 Root 6 = 16.248573613051 Root 7 = 16.248573613204 Root 8 = 16.285701846401 Root 9 = 16.372944507150 Root 10 = 16.372944507758 Norms of the Right Residuals Root I= 1 Norm= 3.45D-07 Max= 6.09D-08 Root I= 2 Norm= 6.68D-06 Max= 1.20D-06 Root I= 3 Norm= 6.20D-07 Max= 1.24D-07 Root I= 4 Norm= 1.21D-06 Max= 2.90D-07 Root I= 5 Norm= 4.21D-07 Max= 6.76D-08 Root I= 6 Norm= 5.91D-07 Max= 9.11D-08 Root I= 7 Norm= 5.86D-07 Max= 8.02D-08 Root I= 8 Norm= 6.91D-06 Max= 1.02D-06 Root I= 9 Norm= 4.49D-07 Max= 4.84D-08 Root I= 10 Norm= 4.84D-07 Max= 5.63D-08 New vectors created: 6 Right Eigenvector. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 115, NOld= 109, NNew= 6 Right eigenvalues (eV) at iteration 10 Root 1 = 9.491602253552 Root 2 = 9.496090271480 Root 3 = 12.842679838581 Root 4 = 12.846578671311 Root 5 = 16.066223255759 Root 6 = 16.248573602555 Root 7 = 16.248573604426 Root 8 = 16.285702439813 Root 9 = 16.372944530745 Root 10 = 16.372944539350 Norms of the Right Residuals Root I= 1 Norm= 3.44D-07 Max= 6.09D-08 Root I= 2 Norm= 7.70D-07 Max= 1.47D-07 Root I= 3 Norm= 6.20D-07 Max= 1.24D-07 Root I= 4 Norm= 1.14D-06 Max= 2.37D-07 Root I= 5 Norm= 4.21D-07 Max= 6.76D-08 Root I= 6 Norm= 1.25D-07 Max= 1.27D-08 Root I= 7 Norm= 2.56D-07 Max= 3.66D-08 Root I= 8 Norm= 7.10D-07 Max= 1.08D-07 Root I= 9 Norm= 2.46D-07 Max= 2.84D-08 Root I= 10 Norm= 1.66D-07 Max= 2.12D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 119, NOld= 115, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.491602253552 Root 2 = 9.496090271480 Root 3 = 12.842679838581 Root 4 = 12.846578671311 Root 5 = 16.066223255759 Root 6 = 16.248573601861 Root 7 = 16.248573603276 Root 8 = 16.285702439813 Root 9 = 16.372944529903 Root 10 = 16.372944534468 Norms of the Right Residuals Root I= 1 Norm= 3.44D-07 Max= 6.09D-08 Root I= 2 Norm= 7.70D-07 Max= 1.47D-07 Root I= 3 Norm= 6.20D-07 Max= 1.24D-07 Root I= 4 Norm= 1.14D-06 Max= 2.37D-07 Root I= 5 Norm= 4.21D-07 Max= 6.76D-08 Root I= 6 Norm= 1.22D-07 Max= 1.30D-08 Root I= 7 Norm= 2.07D-07 Max= 3.02D-08 Root I= 8 Norm= 7.10D-07 Max= 1.08D-07 Root I= 9 Norm= 2.15D-07 Max= 2.41D-08 Root I= 10 Norm= 1.64D-07 Max= 2.07D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 121, NOld= 119, NNew= 2 Right eigenvalues (eV) at iteration 12 Root 1 = 9.491602253552 Root 2 = 9.496090271480 Root 3 = 12.842679838581 Root 4 = 12.846578671311 Root 5 = 16.066223255759 Root 6 = 16.248573601814 Root 7 = 16.248573603171 Root 8 = 16.285702439814 Root 9 = 16.372944531249 Root 10 = 16.372944534455 Norms of the Right Residuals Root I= 1 Norm= 3.44D-07 Max= 6.09D-08 Root I= 2 Norm= 7.70D-07 Max= 1.47D-07 Root I= 3 Norm= 6.20D-07 Max= 1.24D-07 Root I= 4 Norm= 1.14D-06 Max= 2.37D-07 Root I= 5 Norm= 4.21D-07 Max= 6.76D-08 Root I= 6 Norm= 1.23D-07 Max= 1.35D-08 Root I= 7 Norm= 1.98D-07 Max= 2.67D-08 Root I= 8 Norm= 7.10D-07 Max= 1.08D-07 Root I= 9 Norm= 2.06D-07 Max= 2.40D-08 Root I= 10 Norm= 1.65D-07 Max= 2.09D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 122, NOld= 121, NNew= 1 Right eigenvalues (eV) at iteration 13 Root 1 = 9.491602253552 Root 2 = 9.496090271480 Root 3 = 12.842679838581 Root 4 = 12.846578671311 Root 5 = 16.066223255758 Root 6 = 16.248573601809 Root 7 = 16.248573603162 Root 8 = 16.285702439813 Root 9 = 16.372944534005 Root 10 = 16.372944534990 Norms of the Right Residuals Root I= 1 Norm= 3.44D-07 Max= 6.09D-08 Root I= 2 Norm= 7.70D-07 Max= 1.47D-07 Root I= 3 Norm= 6.20D-07 Max= 1.24D-07 Root I= 4 Norm= 1.14D-06 Max= 2.37D-07 Root I= 5 Norm= 4.21D-07 Max= 6.76D-08 Root I= 6 Norm= 1.23D-07 Max= 1.33D-08 Root I= 7 Norm= 1.98D-07 Max= 2.68D-08 Root I= 8 Norm= 7.10D-07 Max= 1.08D-07 Root I= 9 Norm= 1.94D-07 Max= 2.48D-08 Root I= 10 Norm= 1.75D-07 Max= 2.18D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 122, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 9.491602253552 Root 2 = 9.496090271480 Root 3 = 12.842679838581 Root 4 = 12.846578671312 Root 5 = 16.066223255759 Root 6 = 16.248573601814 Root 7 = 16.248573603152 Root 8 = 16.285702439814 Root 9 = 16.372944533754 Root 10 = 16.372944535070 Norms of the Right Residuals Root I= 1 Norm= 3.44D-07 Max= 6.09D-08 Root I= 2 Norm= 7.70D-07 Max= 1.47D-07 Root I= 3 Norm= 6.20D-07 Max= 1.24D-07 Root I= 4 Norm= 1.14D-06 Max= 2.37D-07 Root I= 5 Norm= 4.21D-07 Max= 6.76D-08 Root I= 6 Norm= 1.23D-07 Max= 1.34D-08 Root I= 7 Norm= 1.98D-07 Max= 2.68D-08 Root I= 8 Norm= 7.10D-07 Max= 1.08D-07 Root I= 9 Norm= 1.85D-07 Max= 2.39D-08 Root I= 10 Norm= 1.80D-07 Max= 2.26D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.348809979758 9.491602253552 130.625140234468 2 0.348974911389 9.496090271480 130.563404514350 3 0.471959820361 12.842679838581 96.540744689076 4 0.472103099834 12.846578671312 96.511445353833 5 0.590422866332 16.066223255759 77.170711229573 6 0.597124118535 16.248573601814 76.304659461408 7 0.597124118584 16.248573603152 76.304659455123 8 0.598488578284 16.285702439814 76.130696849094 9 0.601694666383 16.372944533754 75.725039736375 10 0.601694666431 16.372944535070 75.725039730288 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.4916 eV 130.63 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.635038 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.635038 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.290822 1 1 1 1 3 1 2 1 0.290822 ---------------------------------------------- Excited State 2: Singlet-A 9.4961 eV 130.56 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.223222 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.223222 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.939453 ---------------------------------------------- Excited State 3: Singlet-A 12.8427 eV 96.54 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.123778 1 1 4 1 -0.491057 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.123778 1 1 4 1 -0.491057 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.473749 1 1 1 1 3 1 2 1 -0.473749 ---------------------------------------------- Excited State 4: Singlet-A 12.8466 eV 96.51 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.478563 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.478563 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.279052 1 1 1 1 2 1 4 1 0.452950 1 1 1 1 4 1 2 1 0.452950 1 1 1 1 4 1 4 1 -0.155965 ---------------------------------------------- Excited State 5: Singlet-A 16.0662 eV 77.17 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.184526 1 1 10 1 -0.435036 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.184526 1 1 10 1 -0.435036 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.179243 1 1 1 1 2 1 5 1 0.480204 1 1 1 1 3 1 2 1 0.179243 1 1 1 1 5 1 2 1 0.480204 ---------------------------------------------- Excited State 6: Singlet-A 16.2486 eV 76.30 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.226000 1 1 9 1 0.444289 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.226000 1 1 9 1 0.444289 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.482367 1 1 1 1 2 1 7 1 -0.106189 1 1 1 1 6 1 2 1 0.482367 1 1 1 1 7 1 2 1 -0.106189 ---------------------------------------------- Excited State 7: Singlet-A 16.2486 eV 76.30 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.465779 1 1 9 1 -0.177533 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.465779 1 1 9 1 -0.177533 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 -0.490917 1 1 1 1 7 1 2 1 -0.490917 ---------------------------------------------- Excited State 8: Singlet-A 16.2857 eV 76.13 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.171485 1 1 5 1 0.483168 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.171485 1 1 5 1 0.483168 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.136918 1 1 1 1 2 1 4 1 -0.202533 1 1 1 1 2 1 10 1 -0.422559 1 1 1 1 4 1 2 1 -0.202533 1 1 1 1 10 1 2 1 -0.422559 ---------------------------------------------- Excited State 9: Singlet-A 16.3729 eV 75.73 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.225068 1 1 7 1 -0.449745 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.225068 1 1 7 1 -0.449745 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.478263 1 1 1 1 2 1 9 1 0.101994 1 1 1 1 8 1 2 1 -0.478263 1 1 1 1 9 1 2 1 0.101994 ---------------------------------------------- Excited State 10: Singlet-A 16.3729 eV 75.73 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.335471 1 1 7 1 -0.374681 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.335471 1 1 7 1 -0.374681 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.270717 1 1 1 1 2 1 9 1 -0.407248 1 1 1 1 8 1 2 1 -0.270717 1 1 1 1 9 1 2 1 -0.407248 Total Energy, E(EOM-CCSD) = -0.398298000559 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:26:18 2020, MaxMem= 33554432 cpu: 8.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 68 7.369932 Leave Link 108 at Fri Dec 4 13:26:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.900000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.900000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 65.9375543 65.9375543 Leave Link 202 at Fri Dec 4 13:26:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1356864637 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:26:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.80D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:26:18 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:26:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:26:18 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.933066981086485 Leave Link 401 at Fri Dec 4 13:26:19 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071136. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.793711925301180 DIIS: error= 9.79D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.793711925301180 IErMin= 1 ErrMin= 9.79D-05 ErrMax= 9.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 1.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.172 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=3.82D-04 OVMax= 5.22D-04 Cycle 2 Pass 1 IDiag 1: E=-0.793712399967078 Delta-E= -0.000000474666 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.793712399967078 IErMin= 2 ErrMin= 1.67D-05 ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-09 BMatP= 1.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D+00 0.120D+01 Coeff: -0.201D+00 0.120D+01 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=5.98D-06 MaxDP=9.86D-05 DE=-4.75D-07 OVMax= 1.27D-04 Cycle 3 Pass 1 IDiag 1: E=-0.793712420043444 Delta-E= -0.000000020076 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.793712420043444 IErMin= 3 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 5.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-01-0.162D+00 0.114D+01 Coeff: 0.219D-01-0.162D+00 0.114D+01 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=7.32D-06 DE=-2.01D-08 OVMax= 7.34D-06 Cycle 4 Pass 1 IDiag 1: E=-0.793712420106763 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.793712420106763 IErMin= 4 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-13 BMatP= 2.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-03-0.431D-02 0.127D-01 0.991D+00 Coeff: 0.706D-03-0.431D-02 0.127D-01 0.991D+00 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=9.63D-07 DE=-6.33D-11 OVMax= 2.61D-06 Cycle 5 Pass 1 IDiag 1: E=-0.793712420105485 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin=-0.793712420106763 IErMin= 4 ErrMin= 1.94D-07 ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-13 BMatP= 2.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-02 0.161D-01-0.126D+00 0.676D+00 0.437D+00 Coeff: -0.210D-02 0.161D-01-0.126D+00 0.676D+00 0.437D+00 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=4.50D-07 DE= 1.28D-12 OVMax= 1.67D-06 Cycle 6 Pass 1 IDiag 1: E=-0.793712420107771 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.82D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.793712420107771 IErMin= 6 ErrMin= 6.82D-09 ErrMax= 6.82D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-16 BMatP= 2.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.132D-02 0.106D-01-0.105D+00-0.406D-01 0.114D+01 Coeff: 0.171D-03-0.132D-02 0.106D-01-0.105D+00-0.406D-01 0.114D+01 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=1.89D-09 MaxDP=4.07D-08 DE=-2.29D-12 OVMax= 4.95D-08 SCF Done: E(RHF) = -0.793712420108 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.1511 KE= 6.895485158676D-01 PE=-1.942964134227D+00 EE= 3.240167345109D-01 Leave Link 502 at Fri Dec 4 13:26:19 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12344588D+02 Leave Link 801 at Fri Dec 4 13:26:19 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 7 was old state 8 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : 5.162737379441841 Root 2 : 10.420671622732200 Root 3 : 11.967233026463020 Root 4 : 15.710312022651300 Root 5 : 15.921905944872200 Root 6 : 15.921905944872340 Root 7 : 15.925869160605920 Root 8 : 15.925869183558140 Root 9 : 16.623584784596830 Root 10 : 33.043569052079070 Root 11 : 33.157876128938680 Root 12 : 49.885879016505740 Root 13 : 50.531268553430020 Root 14 : 50.531268553430220 Root 15 : 50.673263893964150 Root 16 : 50.673263935837540 Root 17 : 51.740486651476510 Root 18 : 56.234656839807290 Root 19 : 56.234658503330910 Root 20 : 56.241138956666020 Root 21 : 56.241138956668000 Root 22 : 56.257992687834700 Root 23 : 56.257992687834770 Root 24 : 56.259503268899780 Root 25 : 56.259503268899910 Root 26 : 56.261352876921760 Root 27 : 56.287112930104300 Root 28 : 82.912817087554220 Root 29 : 82.979881592426110 Root 30 : 118.821445037353000 Root 31 : 119.523255885423800 Root 32 : 119.523255885424900 Root 33 : 119.672861987303700 Root 34 : 119.672861987645500 Root 35 : 120.814487770168600 Root 36 : 162.432367431332800 Root 37 : 162.432671473290900 Root 38 : 162.433114498748400 Root 39 : 162.433338713146400 Root 40 : 162.433338713370600 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.332006526521648 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.332006526521648 New state 7 was old state 8 Root 7 not converged, maximum delta is 0.234497699657149 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.234497699458037 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.162705592471389 Change is -0.000031786970453 Root 2 : 10.420628261134560 Change is -0.000043361597633 Root 3 : 11.967175285575960 Change is -0.000057740887055 Root 4 : 15.710305605830130 Change is -0.000006416821171 Root 5 : 15.921899830065260 Change is -0.000006114807083 Root 6 : 15.921899830065390 Change is -0.000006114806817 Root 7 : 15.925861811613520 Change is -0.000007371944624 Root 8 : 15.925861811613600 Change is -0.000007348992316 Root 9 : 16.623571363892540 Change is -0.000013420704291 Root 10 : 33.043446483031150 Change is -0.000122569047912 Root 11 : 33.157750208981540 Change is -0.000125919957137 Root 12 : 49.885813512921340 Change is -0.000065503584398 Root 13 : 50.531203132453370 Change is -0.000065420976652 Root 14 : 50.531203132453550 Change is -0.000065420976664 Root 15 : 50.673198840559970 Change is -0.000065095277568 Root 16 : 50.673198840559980 Change is -0.000065053404171 Root 17 : 51.740420089764580 Change is -0.000066561711933 Root 18 : 56.234517332315330 Change is -0.000139507491958 Root 19 : 56.234517332315380 Change is -0.000141171015518 Root 20 : 56.241002710177090 Change is -0.000136246488933 Root 21 : 56.241002710177280 Change is -0.000136246490721 Root 22 : 56.257851812336040 Change is -0.000140875498656 Root 23 : 56.257851812336110 Change is -0.000140875498656 Root 24 : 56.259363039032610 Change is -0.000140229867301 Root 25 : 56.259363039032710 Change is -0.000140229867071 Root 26 : 56.261218445795050 Change is -0.000134431126709 Root 27 : 56.286973099775100 Change is -0.000139830329206 Root 28 : 82.912131098716930 Change is -0.000685988837293 Root 29 : 82.979193241603680 Change is -0.000688350822428 Root 30 : 118.820998109425200 Change is -0.000446927927760 Root 31 : 119.522804412923100 Change is -0.000451472500653 Root 32 : 119.522804412923500 Change is -0.000451472501378 Root 33 : 119.672408057124100 Change is -0.000453930521305 Root 34 : 119.672408057125200 Change is -0.000453930178571 Root 35 : 120.814036070227800 Change is -0.000451699940809 Root 36 : 162.432367245241900 Change is -0.000000186090909 Root 37 : 162.432671223832000 Change is -0.000000249458878 Root 38 : 162.433114293322500 Change is -0.000000205425929 Root 39 : 162.433114293322700 Root 40 : 162.433338541728900 Change is -0.000000171417546 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 5.1253 26.2686 3.3226 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.5079 0.2579 0.0756 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 1.4197 0.4788 0.0000 2.2447 0.8756 6 -0.4788 1.4197 0.0000 2.2447 0.8756 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 1.3176 1.7359 0.7070 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0643 0.0041 0.0145 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1642 0.0270 0.0409 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.5476 -0.1847 0.0000 0.3340 0.3806 6 0.1847 -0.5476 0.0000 0.3340 0.3806 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.5189 0.2692 0.2938 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.6805 -2.0180 0.0000 6 2.0180 0.6805 0.0000 7 -1.1440 1.7222 0.0000 8 1.7222 1.1440 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.4739 0.0000 0.0000 0.0000 2 -0.7117 -0.7117 0.1424 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.2103 0.0000 0.0000 0.0000 4 0.1807 0.1807 4.2164 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -2.0180 -0.6805 6 0.0000 0.0000 0.0000 0.0000 0.6805 -2.0180 7 0.0000 0.0000 0.0000 0.0000 1.7911 1.1898 8 0.0000 0.0000 0.0000 0.0000 1.1898 -1.7911 9 0.0000 0.0000 -3.8239 0.0000 0.0000 0.0000 10 0.1368 0.1368 -0.0343 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -683.2136 683.2133 0.0000 -0.0001 6 683.2133 -683.2136 0.0000 -0.0001 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.3296 0.3296 0.2197 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0834 -0.0834 -0.0556 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.7775 -0.0884 0.0000 0.8659 0.5773 6 -0.0884 -0.7775 0.0000 0.8659 0.5773 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.6836 0.6836 0.4557 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.1627 eV 240.15 nm f=3.3226 =0.000 1 -> 2 0.69026 1 -> 4 -0.14627 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 10.4206 eV 118.98 nm f=0.0000 =0.000 1 -> 3 0.70658 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 11.9672 eV 103.60 nm f=0.0756 =0.000 1 -> 2 0.14439 1 -> 4 0.69125 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.7103 eV 78.92 nm f=0.0000 =0.000 1 -> 5 0.70656 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9219 eV 77.87 nm f=0.8756 =0.000 1 -> 6 0.36013 1 -> 7 0.60850 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9219 eV 77.87 nm f=0.8756 =0.000 1 -> 6 0.60850 1 -> 7 -0.36013 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 15.9259 eV 77.85 nm f=0.0000 =0.000 1 -> 8 0.56751 1 -> 9 0.42178 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 15.9259 eV 77.85 nm f=0.0000 =0.000 1 -> 8 -0.42178 1 -> 9 0.56751 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 16.6236 eV 74.58 nm f=0.7070 =0.000 1 -> 10 0.70510 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 33.0434 eV 37.52 nm f=0.0000 =0.000 1 -> 12 0.70705 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.420611946946 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:26:21 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12344588D+02 Leave Link 801 at Fri Dec 4 13:26:21 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 33277537 LASXX= 166635 LTotXX= 166635 LenRXX= 340516 LTotAB= 173881 MaxLAS= 157150 LenRXY= 0 NonZer= 507151 LenScr= 1441792 LnRSAI= 157150 LnScr1= 720896 LExtra= 0 Total= 2660354 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.4416723159D+00 E2= -0.1511734439D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1200696596D+01 E2 = -0.1511734439D+00 EUMP2 = -0.94488586398496D+00 Leave Link 804 at Fri Dec 4 13:26:22 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.66769125D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.5167376D-01 conv= 1.00D-06. RLE energy= -0.1864896671 E3= -0.96288235D-01 EUMP3= -0.10411740988D+01 E4(DQ)= -0.30331274D-01 UMP4(DQ)= -0.10715053729D+01 E4(SDQ)= -0.50135880D-01 UMP4(SDQ)= -0.10913099789D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.17980818 E(Corr)= -0.97352060223 NORM(A)= 0.13773266D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2041943D-01 conv= 1.00D-06. RLE energy= -0.2268697064 DE(Corr)= -0.21494659 E(CORR)= -1.0086590149 Delta=-3.51D-02 NORM(A)= 0.15129557D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5304208D-01 conv= 1.00D-06. RLE energy= -0.1848733152 DE(Corr)= -0.19743594 E(CORR)= -0.99114835716 Delta= 1.75D-02 NORM(A)= 0.13492890D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2972095D-01 conv= 1.00D-06. RLE energy= -0.2119119256 DE(Corr)= -0.21025039 E(CORR)= -1.0039628094 Delta=-1.28D-02 NORM(A)= 0.14525862D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.7507978D-02 conv= 1.00D-06. RLE energy= -0.2051928448 DE(Corr)= -0.20483523 E(CORR)= -0.99854765048 Delta= 5.42D-03 NORM(A)= 0.14254938D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.9418258D-03 conv= 1.00D-06. RLE energy= -0.2062665947 DE(Corr)= -0.20649312 E(CORR)= -1.0002055352 Delta=-1.66D-03 NORM(A)= 0.14298031D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.4934394D-05 conv= 1.00D-06. RLE energy= -0.2062526638 DE(Corr)= -0.20626404 E(CORR)= -0.99997645670 Delta= 2.29D-04 NORM(A)= 0.14297542D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.7191838D-05 conv= 1.00D-06. RLE energy= -0.2062693133 DE(Corr)= -0.20627163 E(CORR)= -0.99998405445 Delta=-7.60D-06 NORM(A)= 0.14298183D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3028133D-05 conv= 1.00D-06. RLE energy= -0.2062667915 DE(Corr)= -0.20626661 E(CORR)= -0.99997903438 Delta= 5.02D-06 NORM(A)= 0.14298089D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.5366094D-06 conv= 1.00D-06. RLE energy= -0.2062672783 DE(Corr)= -0.20626745 E(CORR)= -0.99997987471 Delta=-8.40D-07 NORM(A)= 0.14298108D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2770053D-07 conv= 1.00D-06. RLE energy= -0.2062673147 DE(Corr)= -0.20626733 E(CORR)= -0.99997975051 Delta= 1.24D-07 NORM(A)= 0.14298110D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2882842D-07 conv= 1.00D-06. RLE energy= -0.2062673142 DE(Corr)= -0.20626732 E(CORR)= -0.99997974148 Delta= 9.02D-09 NORM(A)= 0.14298110D+01 CI/CC converged in 12 iterations to DelEn= 9.02D-09 Conv= 1.00D-08 ErrA1= 1.29D-07 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.170983D+00 ABAB 1 1 2 2 -0.966577D+00 ABAB 1 1 2 4 -0.147146D+00 ABAB 1 1 4 2 -0.147146D+00 Largest amplitude= 9.67D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.864170513311 Root 2 = 15.619739560845 Root 3 = 17.778171136578 Root 4 = 21.103666956396 Root 5 = 21.335129059638 Root 6 = 21.335129059638 Root 7 = 21.349304588905 Root 8 = 21.349304588905 Root 9 = 22.104237153783 Root 10 = 38.696884934523 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.83D-01 Max= 6.90D-02 Root I= 2 Norm= 4.66D-01 Max= 1.88D-01 Root I= 3 Norm= 5.02D-01 Max= 1.40D-01 Root I= 4 Norm= 3.72D-01 Max= 1.68D-01 Root I= 5 Norm= 3.89D-01 Max= 1.79D-01 Root I= 6 Norm= 3.89D-01 Max= 1.44D-01 Root I= 7 Norm= 3.88D-01 Max= 1.69D-01 Root I= 8 Norm= 3.88D-01 Max= 1.39D-01 Root I= 9 Norm= 4.07D-01 Max= 1.67D-01 Root I= 10 Norm= 5.97D-01 Max= 2.15D-01 Root I= 11 Norm= 8.97D-01 Max= 7.05D-01 Root I= 12 Norm= 8.97D-01 Max= 6.11D-01 Root I= 13 Norm= 8.88D-01 Max= 6.44D-01 Root I= 14 Norm= 8.88D-01 Max= 6.26D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 9.632920737473 Root 2 = 12.983375287188 Root 3 = 13.143032865867 Root 4 = 13.309742862949 Root 5 = 16.359334468733 Root 6 = 16.457142453640 Root 7 = 16.457142453640 Root 8 = 16.593099285859 Root 9 = 16.593099285859 Root 10 = 20.842074664684 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.16D-01 Max= 3.97D-02 Root I= 2 Norm= 1.13D-01 Max= 5.48D-02 Root I= 3 Norm= 7.69D-01 Max= 2.05D-01 Root I= 4 Norm= 9.47D-01 Max= 2.78D-01 Root I= 5 Norm= 1.55D-01 Max= 4.56D-02 Root I= 6 Norm= 1.16D-01 Max= 4.80D-02 Root I= 7 Norm= 1.16D-01 Max= 4.59D-02 Root I= 8 Norm= 1.09D-01 Max= 4.23D-02 Root I= 9 Norm= 1.09D-01 Max= 4.74D-02 Root I= 10 Norm= 2.96D-01 Max= 1.05D-01 Root I= 11 Norm= 7.16D-01 Max= 3.45D-01 Root I= 12 Norm= 7.16D-01 Max= 4.18D-01 Root I= 13 Norm= 6.72D-01 Max= 3.61D-01 Root I= 14 Norm= 6.72D-01 Max= 3.18D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 Right eigenvalues (eV) at iteration 3 Root 1 = 9.539585742750 Root 2 = 11.913751719965 Root 3 = 12.833105265830 Root 4 = 12.835717469189 Root 5 = 16.103922277027 Root 6 = 16.278588542196 Root 7 = 16.278588542196 Root 8 = 16.398035490178 Root 9 = 16.398035490178 Root 10 = 16.570797358679 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.98D-02 Max= 4.74D-03 Root I= 2 Norm= 6.06D-01 Max= 1.76D-01 Root I= 3 Norm= 1.51D-01 Max= 3.82D-02 Root I= 4 Norm= 2.29D-02 Max= 4.97D-03 Root I= 5 Norm= 3.44D-02 Max= 7.64D-03 Root I= 6 Norm= 2.12D-02 Max= 6.07D-03 Root I= 7 Norm= 2.12D-02 Max= 5.57D-03 Root I= 8 Norm= 2.21D-02 Max= 5.90D-03 Root I= 9 Norm= 2.21D-02 Max= 6.37D-03 Root I= 10 Norm= 1.68D-01 Max= 3.88D-02 Root I= 11 Norm= 6.88D-01 Max= 3.53D-01 Root I= 12 Norm= 6.88D-01 Max= 3.69D-01 Root I= 13 Norm= 6.83D-01 Max= 3.62D-01 Root I= 14 Norm= 6.83D-01 Max= 3.91D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 9.542317226905 Root 2 = 9.705213300250 Root 3 = 12.830184990110 Root 4 = 12.835063291630 Root 5 = 16.080644664185 Root 6 = 16.252473700651 Root 7 = 16.252473700651 Root 8 = 16.305113074800 Root 9 = 16.372423739555 Root 10 = 16.372423739555 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.23D-03 Max= 7.13D-04 Root I= 2 Norm= 1.67D-01 Max= 3.71D-02 Root I= 3 Norm= 3.91D-03 Max= 8.63D-04 Root I= 4 Norm= 1.00D-02 Max= 2.38D-03 Root I= 5 Norm= 9.38D-03 Max= 2.26D-03 Root I= 6 Norm= 5.32D-03 Max= 1.17D-03 Root I= 7 Norm= 5.32D-03 Max= 1.07D-03 Root I= 8 Norm= 3.36D-02 Max= 7.70D-03 Root I= 9 Norm= 5.24D-03 Max= 1.13D-03 Root I= 10 Norm= 5.24D-03 Max= 1.07D-03 Root I= 11 Norm= 7.24D-01 Max= 4.15D-01 Root I= 12 Norm= 7.24D-01 Max= 3.42D-01 Root I= 13 Norm= 7.00D-01 Max= 3.13D-01 Root I= 14 Norm= 7.00D-01 Max= 3.97D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 9.542307502465 Root 2 = 9.542454650788 Root 3 = 12.827963535786 Root 4 = 12.830526561263 Root 5 = 16.074382153855 Root 6 = 16.250647136607 Root 7 = 16.250647136607 Root 8 = 16.292785996306 Root 9 = 16.370610999810 Root 10 = 16.370610999810 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 8.76D-04 Max= 1.42D-04 Root I= 2 Norm= 2.60D-02 Max= 6.19D-03 Root I= 3 Norm= 8.29D-04 Max= 1.60D-04 Root I= 4 Norm= 1.47D-03 Max= 3.79D-04 Root I= 5 Norm= 1.52D-03 Max= 2.76D-04 Root I= 6 Norm= 9.18D-04 Max= 1.67D-04 Root I= 7 Norm= 9.18D-04 Max= 1.53D-04 Root I= 8 Norm= 6.26D-03 Max= 1.24D-03 Root I= 9 Norm= 8.48D-04 Max= 1.62D-04 Root I= 10 Norm= 8.48D-04 Max= 1.47D-04 Root I= 11 Norm= 7.23D-01 Max= 3.44D-01 Root I= 12 Norm= 7.23D-01 Max= 4.16D-01 Root I= 13 Norm= 6.63D-01 Max= 3.48D-01 Root I= 14 Norm= 6.63D-01 Max= 3.85D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 9.542374555448 Root 2 = 9.546305698401 Root 3 = 12.828036201443 Root 4 = 12.830320265067 Root 5 = 16.073640296431 Root 6 = 16.250524372496 Root 7 = 16.250524372496 Root 8 = 16.289522639480 Root 9 = 16.370501618979 Root 10 = 16.370501618979 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.62D-05 Max= 9.81D-06 Root I= 2 Norm= 3.50D-03 Max= 8.58D-04 Root I= 3 Norm= 8.09D-05 Max= 1.40D-05 Root I= 4 Norm= 2.13D-04 Max= 5.56D-05 Root I= 5 Norm= 2.11D-04 Max= 3.76D-05 Root I= 6 Norm= 6.65D-05 Max= 1.28D-05 Root I= 7 Norm= 6.65D-05 Max= 1.30D-05 Root I= 8 Norm= 1.00D-03 Max= 2.27D-04 Root I= 9 Norm= 7.22D-05 Max= 1.49D-05 Root I= 10 Norm= 7.24D-05 Max= 1.66D-05 Root I= 11 Norm= 6.18D-01 Max= 3.55D-01 Root I= 12 Norm= 6.18D-01 Max= 3.56D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 9.542372838591 Root 2 = 9.546025914922 Root 3 = 12.828025433113 Root 4 = 12.830294648480 Root 5 = 16.073654118235 Root 6 = 16.250519102181 Root 7 = 16.250519102181 Root 8 = 16.289425948471 Root 9 = 16.370502673872 Root 10 = 16.370502673872 Norms of the Right Residuals Root I= 1 Norm= 5.68D-06 Max= 1.05D-06 Root I= 2 Norm= 4.89D-04 Max= 6.81D-05 Root I= 3 Norm= 7.85D-06 Max= 1.46D-06 Root I= 4 Norm= 2.35D-05 Max= 5.87D-06 Root I= 5 Norm= 2.00D-05 Max= 2.63D-06 Root I= 6 Norm= 7.78D-06 Max= 1.75D-06 Root I= 7 Norm= 7.78D-06 Max= 1.32D-06 Root I= 8 Norm= 2.14D-04 Max= 3.78D-05 Root I= 9 Norm= 7.33D-06 Max= 1.34D-06 Root I= 10 Norm= 7.36D-06 Max= 1.63D-06 New vectors created: 10 Right Eigenvector. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 102, NOld= 92, NNew= 10 Right eigenvalues (eV) at iteration 8 Root 1 = 9.542372727479 Root 2 = 9.545996618329 Root 3 = 12.828025982290 Root 4 = 12.830294748148 Root 5 = 16.073649269987 Root 6 = 16.250520107972 Root 7 = 16.250520107972 Root 8 = 16.289436492169 Root 9 = 16.370503534721 Root 10 = 16.370503535574 Norms of the Right Residuals Root I= 1 Norm= 8.75D-07 Max= 1.83D-07 Root I= 2 Norm= 5.12D-05 Max= 8.53D-06 Root I= 3 Norm= 1.31D-06 Max= 2.72D-07 Root I= 4 Norm= 2.25D-06 Max= 4.46D-07 Root I= 5 Norm= 2.27D-06 Max= 4.02D-07 Root I= 6 Norm= 1.40D-06 Max= 2.32D-07 Root I= 7 Norm= 1.37D-06 Max= 1.89D-07 Root I= 8 Norm= 3.68D-05 Max= 6.86D-06 Root I= 9 Norm= 8.21D-07 Max= 9.70D-08 Root I= 10 Norm= 8.11D-07 Max= 1.23D-07 New vectors created: 7 Right Eigenvector. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 109, NOld= 102, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 9.542372704183 Root 2 = 9.545997541047 Root 3 = 12.828026109132 Root 4 = 12.830294798480 Root 5 = 16.073648919211 Root 6 = 16.250519796696 Root 7 = 16.250519796696 Root 8 = 16.289436108636 Root 9 = 16.370503558916 Root 10 = 16.370503559611 Norms of the Right Residuals Root I= 1 Norm= 4.14D-07 Max= 7.16D-08 Root I= 2 Norm= 5.17D-06 Max= 6.99D-07 Root I= 3 Norm= 6.65D-07 Max= 1.31D-07 Root I= 4 Norm= 1.49D-06 Max= 2.56D-07 Root I= 5 Norm= 2.98D-07 Max= 4.77D-08 Root I= 6 Norm= 3.11D-07 Max= 5.11D-08 Root I= 7 Norm= 2.83D-07 Max= 5.87D-08 Root I= 8 Norm= 2.86D-06 Max= 4.58D-07 Root I= 9 Norm= 2.63D-07 Max= 2.50D-08 Root I= 10 Norm= 2.13D-07 Max= 2.30D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 113, NOld= 109, NNew= 4 Right eigenvalues (eV) at iteration 10 Root 1 = 9.542372704183 Root 2 = 9.545997541047 Root 3 = 12.828026109132 Root 4 = 12.830294798480 Root 5 = 16.073648919210 Root 6 = 16.250519790004 Root 7 = 16.250519790004 Root 8 = 16.289436108636 Root 9 = 16.370503585739 Root 10 = 16.370503587683 Norms of the Right Residuals Root I= 1 Norm= 4.14D-07 Max= 7.16D-08 Root I= 2 Norm= 5.17D-06 Max= 6.99D-07 Root I= 3 Norm= 6.65D-07 Max= 1.31D-07 Root I= 4 Norm= 1.49D-06 Max= 2.56D-07 Root I= 5 Norm= 2.98D-07 Max= 4.77D-08 Root I= 6 Norm= 2.01D-07 Max= 2.88D-08 Root I= 7 Norm= 1.85D-07 Max= 2.67D-08 Root I= 8 Norm= 2.86D-06 Max= 4.58D-07 Root I= 9 Norm= 2.23D-07 Max= 3.21D-08 Root I= 10 Norm= 2.06D-07 Max= 2.26D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 113, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.542372704183 Root 2 = 9.545997541047 Root 3 = 12.828026109132 Root 4 = 12.830294798480 Root 5 = 16.073648919210 Root 6 = 16.250519789553 Root 7 = 16.250519789553 Root 8 = 16.289436108636 Root 9 = 16.370503583475 Root 10 = 16.370503586671 Norms of the Right Residuals Root I= 1 Norm= 4.14D-07 Max= 7.16D-08 Root I= 2 Norm= 5.17D-06 Max= 6.99D-07 Root I= 3 Norm= 6.65D-07 Max= 1.31D-07 Root I= 4 Norm= 1.49D-06 Max= 2.56D-07 Root I= 5 Norm= 2.98D-07 Max= 4.77D-08 Root I= 6 Norm= 1.99D-07 Max= 2.68D-08 Root I= 7 Norm= 1.73D-07 Max= 2.34D-08 Root I= 8 Norm= 2.86D-06 Max= 4.58D-07 Root I= 9 Norm= 1.81D-07 Max= 2.49D-08 Root I= 10 Norm= 1.79D-07 Max= 2.22D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 118 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 119 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 120 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 120, NOld= 117, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 9.542372704183 Root 2 = 9.545997541047 Root 3 = 12.828026109131 Root 4 = 12.830294798480 Root 5 = 16.073648919210 Root 6 = 16.250519788279 Root 7 = 16.250519790321 Root 8 = 16.289436108636 Root 9 = 16.370503584544 Root 10 = 16.370503584743 Norms of the Right Residuals Root I= 1 Norm= 4.14D-07 Max= 7.16D-08 Root I= 2 Norm= 5.17D-06 Max= 6.99D-07 Root I= 3 Norm= 6.65D-07 Max= 1.31D-07 Root I= 4 Norm= 1.49D-06 Max= 2.56D-07 Root I= 5 Norm= 2.98D-07 Max= 4.77D-08 Root I= 6 Norm= 1.58D-07 Max= 2.36D-08 Root I= 7 Norm= 1.93D-07 Max= 2.82D-08 Root I= 8 Norm= 2.86D-06 Max= 4.58D-07 Root I= 9 Norm= 4.87D-07 Max= 6.85D-08 Root I= 10 Norm= 4.85D-07 Max= 6.71D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 121 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 122 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 123 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 123, NOld= 120, NNew= 3 Right eigenvalues (eV) at iteration 13 Root 1 = 9.542372704183 Root 2 = 9.545997541047 Root 3 = 12.828026109131 Root 4 = 12.830294798480 Root 5 = 16.073648919210 Root 6 = 16.250519788538 Root 7 = 16.250519788538 Root 8 = 16.289436108636 Root 9 = 16.370503584788 Root 10 = 16.370503587857 Norms of the Right Residuals Root I= 1 Norm= 4.14D-07 Max= 7.16D-08 Root I= 2 Norm= 5.17D-06 Max= 6.99D-07 Root I= 3 Norm= 6.65D-07 Max= 1.31D-07 Root I= 4 Norm= 1.49D-06 Max= 2.56D-07 Root I= 5 Norm= 2.98D-07 Max= 4.77D-08 Root I= 6 Norm= 1.97D-07 Max= 2.75D-08 Root I= 7 Norm= 1.52D-07 Max= 2.27D-08 Root I= 8 Norm= 2.86D-06 Max= 4.58D-07 Root I= 9 Norm= 1.29D-07 Max= 1.65D-08 Root I= 10 Norm= 7.04D-08 Max= 1.20D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 124 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 124, NOld= 123, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 9.542372704183 Root 2 = 9.545997541047 Root 3 = 12.828026109132 Root 4 = 12.830294798480 Root 5 = 16.073648919210 Root 6 = 16.250519788993 Root 7 = 16.250519788993 Root 8 = 16.289436108636 Root 9 = 16.370503584788 Root 10 = 16.370503587857 Norms of the Right Residuals Root I= 1 Norm= 4.14D-07 Max= 7.16D-08 Root I= 2 Norm= 5.17D-06 Max= 6.99D-07 Root I= 3 Norm= 6.65D-07 Max= 1.31D-07 Root I= 4 Norm= 1.49D-06 Max= 2.56D-07 Root I= 5 Norm= 2.98D-07 Max= 4.77D-08 Root I= 6 Norm= 1.73D-07 Max= 2.82D-08 Root I= 7 Norm= 1.89D-07 Max= 2.98D-08 Root I= 8 Norm= 2.86D-06 Max= 4.58D-07 Root I= 9 Norm= 1.29D-07 Max= 1.65D-08 Root I= 10 Norm= 7.04D-08 Max= 1.20D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 125 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 125, NOld= 124, NNew= 1 Right eigenvalues (eV) at iteration 15 Root 1 = 9.542372704183 Root 2 = 9.545997541047 Root 3 = 12.828026109132 Root 4 = 12.830294798480 Root 5 = 16.073648919210 Root 6 = 16.250519787699 Root 7 = 16.250519789721 Root 8 = 16.289436108636 Root 9 = 16.370503584796 Root 10 = 16.370503587859 Norms of the Right Residuals Root I= 1 Norm= 4.14D-07 Max= 7.16D-08 Root I= 2 Norm= 5.17D-06 Max= 6.99D-07 Root I= 3 Norm= 6.65D-07 Max= 1.31D-07 Root I= 4 Norm= 1.49D-06 Max= 2.56D-07 Root I= 5 Norm= 2.98D-07 Max= 4.77D-08 Root I= 6 Norm= 1.46D-07 Max= 2.39D-08 Root I= 7 Norm= 1.76D-07 Max= 2.80D-08 Root I= 8 Norm= 2.86D-06 Max= 4.58D-07 Root I= 9 Norm= 1.29D-07 Max= 1.65D-08 Root I= 10 Norm= 7.04D-08 Max= 1.21D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.350675759568 9.542372704183 129.930145662462 2 0.350808969878 9.545997541047 129.880808169994 3 0.471421305690 12.828026109132 96.651025253014 4 0.471504678493 12.830294798480 96.633935142855 5 0.590695754454 16.073648919210 77.135060100648 6 0.597195639554 16.250519787699 76.295521104409 7 0.597195639628 16.250519789721 76.295521094915 8 0.598625788095 16.289436108636 76.113247085497 9 0.601604963155 16.370503584796 75.736330834165 10 0.601604963268 16.370503587859 75.736330819995 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.5424 eV 129.93 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.635109 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.635109 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.290757 1 1 1 1 3 1 2 1 -0.290757 ---------------------------------------------- Excited State 2: Singlet-A 9.5460 eV 129.88 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.222507 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.222507 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.939916 ---------------------------------------------- Excited State 3: Singlet-A 12.8280 eV 96.65 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.124437 1 1 4 1 0.489297 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.124437 1 1 4 1 0.489297 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.475884 1 1 1 1 3 1 2 1 -0.475884 ---------------------------------------------- Excited State 4: Singlet-A 12.8303 eV 96.63 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.479700 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.479700 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.277704 1 1 1 1 2 1 4 1 0.452695 1 1 1 1 4 1 2 1 0.452695 1 1 1 1 4 1 4 1 0.155250 ---------------------------------------------- Excited State 5: Singlet-A 16.0736 eV 77.14 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.182072 1 1 10 1 0.440074 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 -0.182072 1 1 10 1 0.440074 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.171480 1 1 1 1 2 1 5 1 -0.480114 1 1 1 1 3 1 2 1 -0.171480 1 1 1 1 5 1 2 1 -0.480114 ---------------------------------------------- Excited State 6: Singlet-A 16.2505 eV 76.30 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.175003 1 1 9 1 -0.466707 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.175003 1 1 9 1 -0.466707 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.109055 1 1 1 1 2 1 7 1 0.481769 1 1 1 1 6 1 2 1 0.109055 1 1 1 1 7 1 2 1 0.481769 ---------------------------------------------- Excited State 7: Singlet-A 16.2505 eV 76.30 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.473824 1 1 9 1 -0.154702 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 0.473824 1 1 9 1 -0.154702 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 -0.486026 1 1 1 1 6 1 2 1 -0.486026 ---------------------------------------------- Excited State 8: Singlet-A 16.2894 eV 76.11 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.164727 1 1 5 1 -0.482631 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.164727 1 1 5 1 -0.482631 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.130682 1 1 1 1 2 1 4 1 -0.198585 1 1 1 1 2 1 10 1 0.428660 1 1 1 1 4 1 2 1 -0.198585 1 1 1 1 10 1 2 1 0.428660 ---------------------------------------------- Excited State 9: Singlet-A 16.3705 eV 75.74 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.459355 1 1 7 1 -0.202815 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.459355 1 1 7 1 -0.202815 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.417099 1 1 1 1 2 1 9 1 0.256827 1 1 1 1 8 1 2 1 -0.417099 1 1 1 1 9 1 2 1 0.256827 ---------------------------------------------- Excited State 10: Singlet-A 16.3705 eV 75.74 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.500987 Beta Singles Amplitudes I SymI A SymA Value 1 1 7 1 -0.500987 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 0.479689 1 1 1 1 9 1 2 1 0.479689 Total Energy, E(EOM-CCSD) = -0.398374778216 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:27:35 2020, MaxMem= 33554432 cpu: 8.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 69 7.464418 Leave Link 108 at Fri Dec 4 13:27:35 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.950000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.950000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 64.2788143 64.2788143 Leave Link 202 at Fri Dec 4 13:27:35 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1339689136 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:27:35 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.80D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:27:35 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:27:35 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:27:35 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Harris En=-0.932541676884097 Leave Link 401 at Fri Dec 4 13:27:36 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071081. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.792189783418109 DIIS: error= 9.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.792189783418109 IErMin= 1 ErrMin= 9.53D-05 ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.171 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=3.46D-04 OVMax= 4.97D-04 Cycle 2 Pass 1 IDiag 1: E=-0.792190217983883 Delta-E= -0.000000434566 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.792190217983883 IErMin= 2 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-09 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D+00 0.120D+01 Coeff: -0.203D+00 0.120D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.68D-06 MaxDP=8.84D-05 DE=-4.35D-07 OVMax= 1.21D-04 Cycle 3 Pass 1 IDiag 1: E=-0.792190236205962 Delta-E= -0.000000018222 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.792190236205962 IErMin= 3 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 5.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-01-0.155D+00 0.113D+01 Coeff: 0.213D-01-0.155D+00 0.113D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=5.92D-06 DE=-1.82D-08 OVMax= 6.29D-06 Cycle 4 Pass 1 IDiag 1: E=-0.792190236255755 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 5.41D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.792190236255755 IErMin= 4 ErrMin= 5.41D-08 ErrMax= 5.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-14 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02 0.217D-01-0.177D+00 0.116D+01 Coeff: -0.286D-02 0.217D-01-0.177D+00 0.116D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=4.16D-07 DE=-4.98D-11 OVMax= 3.93D-07 Cycle 5 Pass 1 IDiag 1: E=-0.792190236255939 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.95D-09 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.792190236255939 IErMin= 5 ErrMin= 5.95D-09 ErrMax= 5.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-16 BMatP= 5.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.181D-02 0.153D-01-0.180D+00 0.117D+01 Coeff: 0.238D-03-0.181D-02 0.153D-01-0.180D+00 0.117D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.62D-09 MaxDP=4.91D-08 DE=-1.85D-13 OVMax= 5.06D-08 SCF Done: E(RHF) = -0.792190236256 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.1463 KE= 6.910765724270D-01 PE=-1.940408932851D+00 EE= 3.231732106013D-01 Leave Link 502 at Fri Dec 4 13:27:36 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12345678D+02 Leave Link 801 at Fri Dec 4 13:27:36 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 7 New state 6 was old state 8 New state 7 was old state 5 New state 8 was old state 6 Excitation Energies [eV] at current iteration: Root 1 : 5.160476987767506 Root 2 : 10.395066202239120 Root 3 : 11.973391473967890 Root 4 : 15.740191796228150 Root 5 : 15.910105065470350 Root 6 : 15.910105085237350 Root 7 : 15.916142518116520 Root 8 : 15.916142518719200 Root 9 : 16.519356633663680 Root 10 : 32.989902668030770 Root 11 : 33.166302045240600 Root 12 : 49.971326374994200 Root 13 : 50.533749569130880 Root 14 : 50.533749569235840 Root 15 : 50.653391017122660 Root 16 : 50.653391053232910 Root 17 : 51.594771367156780 Root 18 : 56.226195917357540 Root 19 : 56.226197435682550 Root 20 : 56.232343305268560 Root 21 : 56.232343313401170 Root 22 : 56.249218016771850 Root 23 : 56.249218016771880 Root 24 : 56.249559063676170 Root 25 : 56.250636948818000 Root 26 : 56.250636948818350 Root 27 : 56.267952030667530 Root 28 : 82.890167436518010 Root 29 : 82.966246241948580 Root 30 : 118.911797709215300 Root 31 : 119.527019149471000 Root 32 : 119.527019149508100 Root 33 : 119.652857972885700 Root 34 : 119.652857973219500 Root 35 : 120.658541753413000 Root 36 : 162.425028398725300 Root 37 : 162.425253366618700 Root 38 : 162.425884981814100 Root 39 : 162.426088099162600 Root 40 : 162.426089015774900 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.114957474803011 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.114957474396187 Root 7 not converged, maximum delta is 0.215084522729630 Root 8 not converged, maximum delta is 0.215084522731317 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.160445464401510 Change is -0.000031523365996 Root 2 : 10.395023038418200 Change is -0.000043163820926 Root 3 : 11.973333063733790 Change is -0.000058410234096 Root 4 : 15.740185409569320 Change is -0.000006386658827 Root 5 : 15.910097729399260 Change is -0.000007355838086 Root 6 : 15.910097729399280 Change is -0.000007336071061 Root 7 : 15.916136375641890 Change is -0.000006142474636 Root 8 : 15.916136375641970 Change is -0.000006143077237 Root 9 : 16.519343481918350 Change is -0.000013151745334 Root 10 : 32.989779665237720 Change is -0.000123002793044 Root 11 : 33.166175794144340 Change is -0.000126251096257 Root 12 : 49.971260652523800 Change is -0.000065722470399 Root 13 : 50.533684015087430 Change is -0.000065554148412 Root 14 : 50.533684015087990 Change is -0.000065554042892 Root 15 : 50.653325822079280 Change is -0.000065231153627 Root 16 : 50.653325822079800 Change is -0.000065195042856 Root 17 : 51.594704847224390 Change is -0.000066519932389 Root 18 : 56.226055916918290 Change is -0.000140000439257 Root 19 : 56.226055916918350 Change is -0.000141518764199 Root 20 : 56.232206350012090 Change is -0.000136955256468 Root 21 : 56.232206350012120 Change is -0.000136963389057 Root 22 : 56.249076782304730 Change is -0.000141234467158 Root 23 : 56.249076782304880 Change is -0.000141234466964 Root 24 : 56.249423814884540 Change is -0.000135248791618 Root 25 : 56.250496322807440 Change is -0.000140626010559 Root 26 : 56.250496322808250 Change is -0.000140626010099 Root 27 : 56.267811675436700 Change is -0.000140355230826 Root 28 : 82.889479077885910 Change is -0.000688358632113 Root 29 : 82.965555744870800 Change is -0.000690497077790 Root 30 : 118.911349290731300 Change is -0.000448418483989 Root 31 : 119.526566314398100 Change is -0.000452835110027 Root 32 : 119.526566314400200 Change is -0.000452835070729 Root 33 : 119.652402787365700 Change is -0.000455185853772 Root 34 : 119.652402787369500 Change is -0.000455185516209 Root 35 : 120.658088564786600 Change is -0.000453188626464 Root 36 : 162.425028224821700 Change is -0.000000173903597 Root 37 : 162.425253137269900 Change is -0.000000229348820 Root 38 : 162.425884792134200 Root 39 : 162.425884792134400 Change is -0.000000189679699 Root 40 : 162.426088855960100 Change is -0.000000159814774 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 5.1862 26.8962 3.4004 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.5430 0.2949 0.0865 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.6861 1.3317 0.0000 2.2441 0.8750 8 1.3317 -0.6861 0.0000 2.2441 0.8750 9 0.0000 0.0000 1.3423 1.8018 0.7292 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0606 0.0037 0.0129 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.1600 0.0256 0.0388 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.2647 -0.5138 0.0000 0.3341 0.3808 8 -0.5138 0.2647 0.0000 0.3341 0.3808 9 0.0000 0.0000 -0.5224 0.2729 0.2997 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 -1.3176 -1.6329 0.0000 6 -1.6329 1.3176 0.0000 7 1.9178 -0.9880 0.0000 8 -0.9880 -1.9178 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.4526 0.0000 0.0000 0.0000 2 -0.7128 -0.7128 0.1192 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.1945 0.0000 0.0000 0.0000 4 0.1728 0.1728 4.2783 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -1.6935 1.3665 6 0.0000 0.0000 0.0000 0.0000 1.3665 1.6935 7 0.0000 0.0000 0.0000 0.0000 -0.9880 -1.9178 8 0.0000 0.0000 0.0000 0.0000 -1.9178 0.9880 9 0.0000 0.0000 -3.8993 0.0000 0.0000 0.0000 10 0.1400 0.1400 -0.0415 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -0.0002 0.0002 0.0000 0.0000 6 0.0002 -0.0002 0.0000 0.0000 7 -930.4253 930.4246 0.0000 -0.0002 8 930.4246 -930.4253 0.0000 -0.0002 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.3144 0.3144 0.2096 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0869 -0.0869 -0.0579 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.1816 -0.6843 0.0000 0.8659 0.5773 8 -0.6843 -0.1816 0.0000 0.8659 0.5773 9 0.0000 0.0000 -0.7012 0.7012 0.4675 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.1604 eV 240.26 nm f=3.4004 =0.000 1 -> 2 0.68986 1 -> 4 -0.14809 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 10.3950 eV 119.27 nm f=0.0000 =0.000 1 -> 3 0.70663 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 11.9733 eV 103.55 nm f=0.0865 =0.000 1 -> 2 0.14624 1 -> 4 0.69089 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.7402 eV 78.77 nm f=0.0000 =0.000 1 -> 5 0.70661 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.9101 eV 77.93 nm f=0.0000 =0.000 1 -> 8 0.45066 1 -> 9 -0.54486 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.9101 eV 77.93 nm f=0.0000 =0.000 1 -> 8 0.54486 1 -> 9 0.45066 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 15.9161 eV 77.90 nm f=0.8750 =0.000 1 -> 6 0.59116 1 -> 7 0.38794 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 15.9161 eV 77.90 nm f=0.8750 =0.000 1 -> 6 -0.38794 1 -> 7 0.59116 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 16.5193 eV 75.05 nm f=0.7292 =0.000 1 -> 10 0.70514 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.9898 eV 37.58 nm f=0.0000 =0.000 1 -> 11 0.70705 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.420161911447 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:27:37 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12345678D+02 Leave Link 801 at Fri Dec 4 13:27:37 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 33277537 LASXX= 166635 LTotXX= 166635 LenRXX= 340516 LTotAB= 173881 MaxLAS= 157150 LenRXY= 0 NonZer= 507151 LenScr= 1441792 LnRSAI= 157150 LnScr1= 720896 LExtra= 0 Total= 2660354 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.4598637532D+00 E2= -0.1545497873D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1208248217D+01 E2 = -0.1545497873D+00 EUMP2 = -0.94674002354850D+00 Leave Link 804 at Fri Dec 4 13:27:37 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.71071845D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.4669417D-01 conv= 1.00D-06. RLE energy= -0.1875720182 E3= -0.99202588D-01 EUMP3= -0.10459426117D+01 E4(DQ)= -0.29419815D-01 UMP4(DQ)= -0.10753624270D+01 E4(SDQ)= -0.49911336D-01 UMP4(SDQ)= -0.10958539477D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.18176510 E(Corr)= -0.97395533669 NORM(A)= 0.13785258D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2483586D-01 conv= 1.00D-06. RLE energy= -0.2290149168 DE(Corr)= -0.21717948 E(CORR)= -1.0093697181 Delta=-3.54D-02 NORM(A)= 0.15173325D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6021318D-01 conv= 1.00D-06. RLE energy= -0.1854468624 DE(Corr)= -0.19805313 E(CORR)= -0.99024336529 Delta= 1.91D-02 NORM(A)= 0.13481979D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3740731D-01 conv= 1.00D-06. RLE energy= -0.2134760561 DE(Corr)= -0.21243431 E(CORR)= -1.0046245488 Delta=-1.44D-02 NORM(A)= 0.14547710D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.8482108D-02 conv= 1.00D-06. RLE energy= -0.2066514486 DE(Corr)= -0.20617196 E(CORR)= -0.99836219291 Delta= 6.26D-03 NORM(A)= 0.14273833D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.4061459D-03 conv= 1.00D-06. RLE energy= -0.2077790083 DE(Corr)= -0.20804770 E(CORR)= -1.0002379335 Delta=-1.88D-03 NORM(A)= 0.14318869D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.8826760D-05 conv= 1.00D-06. RLE energy= -0.2077644771 DE(Corr)= -0.20777469 E(CORR)= -0.99996492889 Delta= 2.73D-04 NORM(A)= 0.14318358D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.3754436D-05 conv= 1.00D-06. RLE energy= -0.2077803227 DE(Corr)= -0.20778290 E(CORR)= -0.99997313477 Delta=-8.21D-06 NORM(A)= 0.14318963D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3277060D-05 conv= 1.00D-06. RLE energy= -0.2077779274 DE(Corr)= -0.20777764 E(CORR)= -0.99996787868 Delta= 5.26D-06 NORM(A)= 0.14318875D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.9539772D-06 conv= 1.00D-06. RLE energy= -0.2077780280 DE(Corr)= -0.20777850 E(CORR)= -0.99996873741 Delta=-8.59D-07 NORM(A)= 0.14318879D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8359065D-06 conv= 1.00D-06. RLE energy= -0.2077783551 DE(Corr)= -0.20777848 E(CORR)= -0.99996871245 Delta= 2.50D-08 NORM(A)= 0.14318892D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8839743D-07 conv= 1.00D-06. RLE energy= -0.2077783742 DE(Corr)= -0.20777839 E(CORR)= -0.99996862638 Delta= 8.61D-08 NORM(A)= 0.14318893D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.7915503D-08 conv= 1.00D-06. RLE energy= -0.2077783731 DE(Corr)= -0.20777838 E(CORR)= -0.99996861311 Delta= 1.33D-08 NORM(A)= 0.14318893D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.7317812D-08 conv= 1.00D-06. RLE energy= -0.2077783804 DE(Corr)= -0.20777838 E(CORR)= -0.99996861471 Delta=-1.60D-09 NORM(A)= 0.14318893D+01 CI/CC converged in 14 iterations to DelEn=-1.60D-09 Conv= 1.00D-08 ErrA1= 2.73D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.171018D+00 ABAB 1 1 2 2 -0.969575D+00 ABAB 1 1 2 4 -0.147293D+00 ABAB 1 1 4 2 -0.147293D+00 Largest amplitude= 9.70D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.895905277348 Root 2 = 15.633084707371 Root 3 = 17.831690081828 Root 4 = 21.175495912240 Root 5 = 21.369830798533 Root 6 = 21.369830798533 Root 7 = 21.373357165606 Root 8 = 21.373357165606 Root 9 = 22.037895830290 Root 10 = 38.684053343453 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.81D-01 Max= 6.92D-02 Root I= 2 Norm= 4.66D-01 Max= 1.87D-01 Root I= 3 Norm= 5.04D-01 Max= 1.42D-01 Root I= 4 Norm= 3.74D-01 Max= 1.69D-01 Root I= 5 Norm= 3.87D-01 Max= 1.74D-01 Root I= 6 Norm= 3.87D-01 Max= 1.89D-01 Root I= 7 Norm= 4.43D-01 Max= 2.11D-01 Root I= 8 Norm= 4.43D-01 Max= 1.87D-01 Root I= 9 Norm= 4.07D-01 Max= 1.69D-01 Root I= 10 Norm= 5.98D-01 Max= 2.15D-01 Root I= 11 Norm= 8.90D-01 Max= 6.96D-01 Root I= 12 Norm= 8.90D-01 Max= 7.80D-01 Root I= 13 Norm= 1.01D+00 Max= 8.47D-01 Root I= 14 Norm= 1.01D+00 Max= 8.16D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 Right eigenvalues (eV) at iteration 2 Root 1 = 9.683001051965 Root 2 = 12.973518589608 Root 3 = 13.102458398085 Root 4 = 14.090398071438 Root 5 = 16.349797546951 Root 6 = 16.458560025733 Root 7 = 16.458560025733 Root 8 = 16.590514439432 Root 9 = 16.590514439432 Root 10 = 20.580390671627 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.14D-01 Max= 3.92D-02 Root I= 2 Norm= 1.14D-01 Max= 5.37D-02 Root I= 3 Norm= 2.34D-01 Max= 4.64D-02 Root I= 4 Norm= 6.29D-01 Max= 2.09D-01 Root I= 5 Norm= 1.50D-01 Max= 4.57D-02 Root I= 6 Norm= 1.03D-01 Max= 3.96D-02 Root I= 7 Norm= 1.03D-01 Max= 4.16D-02 Root I= 8 Norm= 1.05D-01 Max= 3.47D-02 Root I= 9 Norm= 1.05D-01 Max= 3.38D-02 Root I= 10 Norm= 3.03D-01 Max= 1.26D-01 Root I= 11 Norm= 6.42D-01 Max= 3.74D-01 Root I= 12 Norm= 6.42D-01 Max= 3.61D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 36, NOld= 24, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 9.589204358585 Root 2 = 11.993557049799 Root 3 = 12.806386516482 Root 4 = 12.822814098574 Root 5 = 16.111436485472 Root 6 = 16.284909502000 Root 7 = 16.284909502000 Root 8 = 16.396232209948 Root 9 = 16.396232209948 Root 10 = 16.523697616816 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 1.86D-02 Max= 4.66D-03 Root I= 2 Norm= 6.14D-01 Max= 1.60D-01 Root I= 3 Norm= 1.65D-01 Max= 3.76D-02 Root I= 4 Norm= 2.13D-02 Max= 4.99D-03 Root I= 5 Norm= 3.40D-02 Max= 7.57D-03 Root I= 6 Norm= 1.86D-02 Max= 5.73D-03 Root I= 7 Norm= 1.86D-02 Max= 6.06D-03 Root I= 8 Norm= 2.31D-02 Max= 6.34D-03 Root I= 9 Norm= 2.31D-02 Max= 6.71D-03 Root I= 10 Norm= 1.41D-01 Max= 3.22D-02 Root I= 11 Norm= 6.41D-01 Max= 3.48D-01 Root I= 12 Norm= 6.41D-01 Max= 3.68D-01 Root I= 13 Norm= 7.23D-01 Max= 3.44D-01 Root I= 14 Norm= 7.23D-01 Max= 4.13D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 50, NOld= 36, NNew= 14 Right eigenvalues (eV) at iteration 4 Root 1 = 9.592217831799 Root 2 = 9.774921872295 Root 3 = 12.815683678270 Root 4 = 12.819602802804 Root 5 = 16.089430682709 Root 6 = 16.254220280559 Root 7 = 16.254220280559 Root 8 = 16.300608164557 Root 9 = 16.370052721545 Root 10 = 16.370052721545 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 2.86D-03 Max= 6.45D-04 Root I= 2 Norm= 1.97D-01 Max= 3.67D-02 Root I= 3 Norm= 3.26D-03 Max= 7.38D-04 Root I= 4 Norm= 9.34D-03 Max= 2.19D-03 Root I= 5 Norm= 9.75D-03 Max= 2.25D-03 Root I= 6 Norm= 4.98D-03 Max= 1.33D-03 Root I= 7 Norm= 4.98D-03 Max= 1.24D-03 Root I= 8 Norm= 3.22D-02 Max= 5.78D-03 Root I= 9 Norm= 4.60D-03 Max= 9.47D-04 Root I= 10 Norm= 4.60D-03 Max= 9.85D-04 Root I= 11 Norm= 6.28D-01 Max= 3.53D-01 Root I= 12 Norm= 6.28D-01 Max= 3.24D-01 Root I= 13 Norm= 6.23D-01 Max= 2.85D-01 Root I= 14 Norm= 6.23D-01 Max= 3.04D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 64, NOld= 50, NNew= 14 Right eigenvalues (eV) at iteration 5 Root 1 = 9.590567769715 Root 2 = 9.592261492600 Root 3 = 12.813632304117 Root 4 = 12.814857948358 Root 5 = 16.082492163094 Root 6 = 16.252560774108 Root 7 = 16.252560774108 Root 8 = 16.295739576689 Root 9 = 16.368277794281 Root 10 = 16.368277794281 Right complex eigenvalues found among the MSek states: 4 Norms of the Right Residuals Root I= 1 Norm= 3.09D-02 Max= 7.38D-03 Root I= 2 Norm= 6.19D-04 Max= 1.07D-04 Root I= 3 Norm= 7.81D-04 Max= 1.29D-04 Root I= 4 Norm= 1.26D-03 Max= 3.07D-04 Root I= 5 Norm= 1.40D-03 Max= 5.07D-04 Root I= 6 Norm= 7.63D-04 Max= 1.33D-04 Root I= 7 Norm= 7.63D-04 Max= 1.34D-04 Root I= 8 Norm= 5.02D-03 Max= 9.92D-04 Root I= 9 Norm= 7.93D-04 Max= 1.32D-04 Root I= 10 Norm= 7.93D-04 Max= 1.29D-04 Root I= 11 Norm= 6.18D-01 Max= 3.04D-01 Root I= 12 Norm= 6.18D-01 Max= 2.99D-01 Root I= 13 Norm= 6.25D-01 Max= 3.49D-01 Root I= 14 Norm= 6.25D-01 Max= 3.33D-01 New vectors created: 14 Right Eigenvector. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 78, NOld= 64, NNew= 14 Right eigenvalues (eV) at iteration 6 Root 1 = 9.592343672880 Root 2 = 9.595268656794 Root 3 = 12.813674161464 Root 4 = 12.814654415531 Root 5 = 16.082163495216 Root 6 = 16.252426527197 Root 7 = 16.252426527197 Root 8 = 16.293781166426 Root 9 = 16.368167762349 Root 10 = 16.368167762349 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 5.26D-05 Max= 1.36D-05 Root I= 2 Norm= 3.84D-03 Max= 8.36D-04 Root I= 3 Norm= 7.52D-05 Max= 1.85D-05 Root I= 4 Norm= 1.99D-04 Max= 5.30D-05 Root I= 5 Norm= 2.08D-04 Max= 4.56D-05 Root I= 6 Norm= 7.57D-05 Max= 1.49D-05 Root I= 7 Norm= 7.57D-05 Max= 1.34D-05 Root I= 8 Norm= 8.64D-04 Max= 1.80D-04 Root I= 9 Norm= 7.29D-05 Max= 1.63D-05 Root I= 10 Norm= 7.29D-05 Max= 1.57D-05 Root I= 11 Norm= 7.07D-01 Max= 3.40D-01 Root I= 12 Norm= 7.07D-01 Max= 4.10D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 90, NOld= 78, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 9.592344749811 Root 2 = 9.595251927329 Root 3 = 12.813669963322 Root 4 = 12.814625535506 Root 5 = 16.082121914314 Root 6 = 16.252417018937 Root 7 = 16.252417018937 Root 8 = 16.293762434429 Root 9 = 16.368167473400 Root 10 = 16.368167473400 Norms of the Right Residuals Root I= 1 Norm= 4.75D-06 Max= 7.31D-07 Root I= 2 Norm= 5.33D-04 Max= 8.19D-05 Root I= 3 Norm= 6.70D-06 Max= 1.04D-06 Root I= 4 Norm= 2.48D-05 Max= 6.80D-06 Root I= 5 Norm= 3.08D-05 Max= 4.53D-06 Root I= 6 Norm= 1.22D-05 Max= 2.49D-06 Root I= 7 Norm= 1.22D-05 Max= 1.90D-06 Root I= 8 Norm= 1.92D-04 Max= 3.41D-05 Root I= 9 Norm= 6.36D-06 Max= 1.31D-06 Root I= 10 Norm= 6.36D-06 Max= 1.04D-06 New vectors created: 9 Right Eigenvector. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 99, NOld= 90, NNew= 9 Right eigenvalues (eV) at iteration 8 Root 1 = 9.592344590705 Root 2 = 9.595230366020 Root 3 = 12.813670595255 Root 4 = 12.814627582381 Root 5 = 16.082121374305 Root 6 = 16.252417652081 Root 7 = 16.252417652081 Root 8 = 16.293744080313 Root 9 = 16.368168223149 Root 10 = 16.368168223149 Norms of the Right Residuals Root I= 1 Norm= 1.48D-06 Max= 2.61D-07 Root I= 2 Norm= 4.88D-05 Max= 7.46D-06 Root I= 3 Norm= 7.09D-07 Max= 1.08D-07 Root I= 4 Norm= 2.45D-06 Max= 4.56D-07 Root I= 5 Norm= 2.55D-06 Max= 5.41D-07 Root I= 6 Norm= 3.05D-06 Max= 5.64D-07 Root I= 7 Norm= 3.09D-06 Max= 6.50D-07 Root I= 8 Norm= 3.09D-05 Max= 6.65D-06 Root I= 9 Norm= 6.24D-07 Max= 8.10D-08 Root I= 10 Norm= 6.32D-07 Max= 8.24D-08 New vectors created: 6 Right Eigenvector. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 105, NOld= 99, NNew= 6 Right eigenvalues (eV) at iteration 9 Root 1 = 9.592344590705 Root 2 = 9.595228747815 Root 3 = 12.813670595255 Root 4 = 12.814628004669 Root 5 = 16.082121374305 Root 6 = 16.252417134420 Root 7 = 16.252417137122 Root 8 = 16.293741106623 Root 9 = 16.368168141940 Root 10 = 16.368168142757 Norms of the Right Residuals Root I= 1 Norm= 1.48D-06 Max= 2.61D-07 Root I= 2 Norm= 6.51D-06 Max= 1.14D-06 Root I= 3 Norm= 7.09D-07 Max= 1.08D-07 Root I= 4 Norm= 1.32D-06 Max= 2.73D-07 Root I= 5 Norm= 2.55D-06 Max= 5.41D-07 Root I= 6 Norm= 3.96D-07 Max= 5.66D-08 Root I= 7 Norm= 4.41D-07 Max= 5.62D-08 Root I= 8 Norm= 2.62D-06 Max= 5.33D-07 Root I= 9 Norm= 1.99D-07 Max= 2.28D-08 Root I= 10 Norm= 2.15D-07 Max= 2.44D-08 New vectors created: 5 Right Eigenvector. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 110, NOld= 105, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 9.592344590705 Root 2 = 9.595228687403 Root 3 = 12.813670595255 Root 4 = 12.814627977737 Root 5 = 16.082121374305 Root 6 = 16.252417148573 Root 7 = 16.252417149206 Root 8 = 16.293740889304 Root 9 = 16.368168140001 Root 10 = 16.368168140001 Norms of the Right Residuals Root I= 1 Norm= 1.48D-06 Max= 2.61D-07 Root I= 2 Norm= 6.29D-06 Max= 9.89D-07 Root I= 3 Norm= 7.09D-07 Max= 1.08D-07 Root I= 4 Norm= 1.28D-06 Max= 3.00D-07 Root I= 5 Norm= 2.55D-06 Max= 5.41D-07 Root I= 6 Norm= 1.89D-07 Max= 2.79D-08 Root I= 7 Norm= 2.08D-07 Max= 4.12D-08 Root I= 8 Norm= 3.02D-07 Max= 4.28D-08 Root I= 9 Norm= 2.00D-07 Max= 2.33D-08 Root I= 10 Norm= 2.01D-07 Max= 2.68D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 112 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 113 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 114 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 114, NOld= 110, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.592344590705 Root 2 = 9.595228687403 Root 3 = 12.813670595255 Root 4 = 12.814627977737 Root 5 = 16.082121374305 Root 6 = 16.252417147857 Root 7 = 16.252417148254 Root 8 = 16.293740889304 Root 9 = 16.368168136575 Root 10 = 16.368168138719 Norms of the Right Residuals Root I= 1 Norm= 1.48D-06 Max= 2.61D-07 Root I= 2 Norm= 6.29D-06 Max= 9.89D-07 Root I= 3 Norm= 7.09D-07 Max= 1.08D-07 Root I= 4 Norm= 1.28D-06 Max= 3.00D-07 Root I= 5 Norm= 2.55D-06 Max= 5.41D-07 Root I= 6 Norm= 1.49D-07 Max= 1.36D-08 Root I= 7 Norm= 1.81D-07 Max= 2.63D-08 Root I= 8 Norm= 3.02D-07 Max= 4.28D-08 Root I= 9 Norm= 1.68D-07 Max= 2.09D-08 Root I= 10 Norm= 1.78D-07 Max= 1.71D-08 New vectors created: 2 Right Eigenvector. Vector Nr. 115 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 116 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 116, NOld= 114, NNew= 2 Right eigenvalues (eV) at iteration 12 Root 1 = 9.592344590705 Root 2 = 9.595228687403 Root 3 = 12.813670595255 Root 4 = 12.814627977737 Root 5 = 16.082121374305 Root 6 = 16.252417147346 Root 7 = 16.252417147807 Root 8 = 16.293740889304 Root 9 = 16.368168136046 Root 10 = 16.368168136572 Norms of the Right Residuals Root I= 1 Norm= 1.48D-06 Max= 2.61D-07 Root I= 2 Norm= 6.29D-06 Max= 9.89D-07 Root I= 3 Norm= 7.09D-07 Max= 1.08D-07 Root I= 4 Norm= 1.28D-06 Max= 3.00D-07 Root I= 5 Norm= 2.55D-06 Max= 5.41D-07 Root I= 6 Norm= 1.90D-07 Max= 2.66D-08 Root I= 7 Norm= 1.65D-07 Max= 1.93D-08 Root I= 8 Norm= 3.02D-07 Max= 4.28D-08 Root I= 9 Norm= 1.73D-07 Max= 1.74D-08 Root I= 10 Norm= 1.63D-07 Max= 1.96D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 117 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 117, NOld= 116, NNew= 1 Right eigenvalues (eV) at iteration 13 Root 1 = 9.592344590705 Root 2 = 9.595228687403 Root 3 = 12.813670595255 Root 4 = 12.814627977737 Root 5 = 16.082121374305 Root 6 = 16.252417147039 Root 7 = 16.252417147763 Root 8 = 16.293740889304 Root 9 = 16.368168136048 Root 10 = 16.368168136570 Norms of the Right Residuals Root I= 1 Norm= 1.48D-06 Max= 2.61D-07 Root I= 2 Norm= 6.29D-06 Max= 9.89D-07 Root I= 3 Norm= 7.09D-07 Max= 1.08D-07 Root I= 4 Norm= 1.28D-06 Max= 3.00D-07 Root I= 5 Norm= 2.55D-06 Max= 5.41D-07 Root I= 6 Norm= 1.79D-07 Max= 2.62D-08 Root I= 7 Norm= 1.60D-07 Max= 1.70D-08 Root I= 8 Norm= 3.02D-07 Max= 4.28D-08 Root I= 9 Norm= 1.73D-07 Max= 1.76D-08 Root I= 10 Norm= 1.64D-07 Max= 1.97D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.352512192687 9.592344590705 129.253266883406 2 0.352618181295 9.595228687403 129.214416436760 3 0.470893750239 12.813670595255 96.759306102276 4 0.470928933399 12.814627977737 96.752077202239 5 0.591007111463 16.082121374305 77.094423463370 6 0.597265366229 16.252417147039 76.286614120404 7 0.597265366256 16.252417147763 76.286614117004 8 0.598783985880 16.293740889304 76.093138085549 9 0.601519136989 16.368168136048 75.747137072074 10 0.601519137009 16.368168136570 75.747137069657 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.5923 eV 129.25 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.635245 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 0.635245 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.290521 1 1 1 1 3 1 2 1 -0.290521 ---------------------------------------------- Excited State 2: Singlet-A 9.5952 eV 129.21 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.221713 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.221713 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.940409 ---------------------------------------------- Excited State 3: Singlet-A 12.8137 eV 96.76 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.124804 1 1 4 1 0.487753 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.124804 1 1 4 1 0.487753 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.477850 1 1 1 1 3 1 2 1 -0.477850 ---------------------------------------------- Excited State 4: Singlet-A 12.8146 eV 96.75 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.480796 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.480796 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.276011 1 1 1 1 2 1 4 1 0.452584 1 1 1 1 4 1 2 1 0.452584 1 1 1 1 4 1 4 1 0.154622 ---------------------------------------------- Excited State 5: Singlet-A 16.0821 eV 77.09 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.178702 1 1 10 1 -0.444954 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.178702 1 1 10 1 -0.444954 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.163648 1 1 1 1 2 1 5 1 0.480292 1 1 1 1 3 1 2 1 0.163648 1 1 1 1 5 1 2 1 0.480292 ---------------------------------------------- Excited State 6: Singlet-A 16.2524 eV 76.29 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.440546 1 1 9 1 -0.233047 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.440546 1 1 9 1 -0.233047 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.413369 1 1 1 1 2 1 7 1 0.270518 1 1 1 1 6 1 2 1 0.413369 1 1 1 1 7 1 2 1 0.270518 ---------------------------------------------- Excited State 7: Singlet-A 16.2524 eV 76.29 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.456083 1 1 9 1 0.200947 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.456083 1 1 9 1 0.200947 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.468612 1 1 1 1 2 1 7 1 -0.156387 1 1 1 1 6 1 2 1 0.468612 1 1 1 1 7 1 2 1 -0.156387 ---------------------------------------------- Excited State 8: Singlet-A 16.2937 eV 76.09 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.157794 1 1 5 1 -0.482429 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.157794 1 1 5 1 -0.482429 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 -0.124387 1 1 1 1 2 1 4 1 -0.193831 1 1 1 1 2 1 10 1 0.434554 1 1 1 1 4 1 2 1 -0.193831 1 1 1 1 10 1 2 1 0.434554 ---------------------------------------------- Excited State 9: Singlet-A 16.3682 eV 75.75 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.102047 1 1 7 1 0.490948 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.102047 1 1 7 1 0.490948 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.143955 1 1 1 1 2 1 9 1 -0.468948 1 1 1 1 8 1 2 1 -0.143955 1 1 1 1 9 1 2 1 -0.468948 ---------------------------------------------- Excited State 10: Singlet-A 16.3682 eV 75.75 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.452753 1 1 7 1 0.215542 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 -0.452753 1 1 7 1 0.215542 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 0.421444 1 1 1 1 2 1 9 1 -0.251039 1 1 1 1 8 1 2 1 0.421444 1 1 1 1 9 1 2 1 -0.251039 Total Energy, E(EOM-CCSD) = -0.398449477700 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:29:02 2020, MaxMem= 33554432 cpu: 8.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 70 7.558905 Leave Link 108 at Fri Dec 4 13:29:02 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 4.000000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 4.000000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 62.6818875 62.6818875 Leave Link 202 at Fri Dec 4 13:29:03 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1322943021 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= 0 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 4 13:29:03 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.80D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Leave Link 302 at Fri Dec 4 13:29:04 2020, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Fri Dec 4 13:29:04 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 4 13:29:04 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-33080.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479198 trying DSYEV. Harris En=-0.932049619768625 Leave Link 401 at Fri Dec 4 13:29:05 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=5071027. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 LenX= 30431484 LenY= 30426143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.790722025845787 DIIS: error= 9.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.790722025845787 IErMin= 1 ErrMin= 9.28D-05 ErrMax= 9.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.170 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=3.11D-04 OVMax= 4.73D-04 Cycle 2 Pass 1 IDiag 1: E=-0.790722425755261 Delta-E= -0.000000399909 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.790722425755261 IErMin= 2 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-09 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D+00 0.121D+01 Coeff: -0.206D+00 0.121D+01 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=7.87D-05 DE=-4.00D-07 OVMax= 1.15D-04 Cycle 3 Pass 1 IDiag 1: E=-0.790722442399690 Delta-E= -0.000000016644 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.790722442399690 IErMin= 3 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 5.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-01-0.149D+00 0.113D+01 Coeff: 0.207D-01-0.149D+00 0.113D+01 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=4.91D-06 DE=-1.66D-08 OVMax= 5.46D-06 Cycle 4 Pass 1 IDiag 1: E=-0.790722442438214 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 4.33D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.790722442438214 IErMin= 4 ErrMin= 4.33D-08 ErrMax= 4.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-14 BMatP= 1.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.194D-01-0.165D+00 0.115D+01 Coeff: -0.259D-02 0.194D-01-0.165D+00 0.115D+01 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=3.75D-07 DE=-3.85D-11 OVMax= 3.40D-07 Cycle 5 Pass 1 IDiag 1: E=-0.790722442438342 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.790722442438342 IErMin= 5 ErrMin= 1.39D-08 ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-15 BMatP= 3.89D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03 0.118D-02-0.957D-02-0.114D-01 0.102D+01 Coeff: -0.159D-03 0.118D-02-0.957D-02-0.114D-01 0.102D+01 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.66D-09 MaxDP=8.24D-08 DE=-1.28D-13 OVMax= 2.01D-07 SCF Done: E(RHF) = -0.790722442438 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.1417 KE= 6.925773790011D-01 PE=-1.937959665492D+00 EE= 3.223655419050D-01 Leave Link 502 at Fri Dec 4 13:29:06 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12346141D+02 Leave Link 801 at Fri Dec 4 13:29:06 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) RHF ground state Change in basis so generating new CIS guesses. MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Making orbital integer symmetry assigments: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. New state 5 was old state 7 New state 6 was old state 8 New state 7 was old state 6 New state 8 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.158688703121229 Root 2 : 10.372463407994320 Root 3 : 11.979533857708560 Root 4 : 15.764775751120670 Root 5 : 15.895708002691670 Root 6 : 15.895708012255770 Root 7 : 15.910044863347960 Root 8 : 15.910044914033960 Root 9 : 16.423685611679460 Root 10 : 32.934597604359780 Root 11 : 33.177782362046280 Root 12 : 50.047614057635450 Root 13 : 50.535144531339040 Root 14 : 50.535144540521620 Root 15 : 50.635544337669390 Root 16 : 50.635544355255260 Root 17 : 51.460889277024190 Root 18 : 56.218206589728420 Root 19 : 56.218207372070210 Root 20 : 56.224015932478550 Root 21 : 56.224016652768050 Root 22 : 56.238429859461910 Root 23 : 56.240908875662480 Root 24 : 56.240908875662900 Root 25 : 56.242242076248610 Root 26 : 56.242242076248790 Root 27 : 56.251317134595750 Root 28 : 82.860477871863840 Root 29 : 82.958787270059930 Root 30 : 118.994327001677500 Root 31 : 119.529614538826200 Root 32 : 119.529614542003600 Root 33 : 119.634965781319500 Root 34 : 119.634965781501100 Root 35 : 120.516147188406200 Root 36 : 162.418134254691500 Root 37 : 162.418295352498900 Root 38 : 162.419093161625800 Root 39 : 162.419200317775100 Root 40 : 162.419279180239100 Iteration 2 Dimension 61 NMult 40 NNew 21 CISAX will form 21 AO SS matrices at one time. NMat= 21 NSing= 21 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.094939175283191 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.094939175348406 Root 7 not converged, maximum delta is 0.376004727137307 Root 8 not converged, maximum delta is 0.376004726818652 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.158657446790931 Change is -0.000031256330298 Root 2 : 10.372420414525440 Change is -0.000042993468875 Root 3 : 11.979474758353780 Change is -0.000059099354779 Root 4 : 15.764769392483780 Change is -0.000006358636897 Root 5 : 15.895700677430280 Change is -0.000007334825498 Root 6 : 15.895700677430340 Change is -0.000007325261327 Root 7 : 15.910038691825210 Change is -0.000006171522754 Root 8 : 15.910038691825240 Change is -0.000006222208719 Root 9 : 16.423672756524200 Change is -0.000012855155267 Root 10 : 32.934474184564690 Change is -0.000123419795101 Root 11 : 33.177655762029380 Change is -0.000126600016895 Root 12 : 50.047548137220110 Change is -0.000065920415336 Root 13 : 50.535078844604730 Change is -0.000065695916900 Root 14 : 50.535078844604880 Change is -0.000065686734156 Root 15 : 50.635478999866800 Change is -0.000065355388462 Root 16 : 50.635478999867970 Change is -0.000065337801427 Root 17 : 51.460822771740240 Change is -0.000066505283949 Root 18 : 56.218066105690640 Change is -0.000140484037780 Root 19 : 56.218066105690690 Change is -0.000141266379523 Root 20 : 56.223878294222000 Change is -0.000137638256543 Root 21 : 56.223878294222120 Change is -0.000138358545921 Root 22 : 56.238293823938460 Change is -0.000136035523448 Root 23 : 56.240767281628990 Change is -0.000141594033493 Root 24 : 56.240767281629370 Change is -0.000141594033517 Root 25 : 56.242101056094530 Change is -0.000141020154073 Root 26 : 56.242101056095050 Change is -0.000141020153734 Root 27 : 56.251176288774980 Change is -0.000140845820771 Root 28 : 82.859787141522520 Change is -0.000690730341313 Root 29 : 82.958094690403880 Change is -0.000692579656043 Root 30 : 118.993877092474100 Change is -0.000449909203452 Root 31 : 119.529160358331300 Change is -0.000454183672245 Root 32 : 119.529160358331800 Change is -0.000454180494442 Root 33 : 119.634509353206800 Change is -0.000456428112688 Root 34 : 119.634509353208100 Change is -0.000456428292913 Root 35 : 120.515692542615400 Change is -0.000454645790825 Root 36 : 162.418134092124900 Change is -0.000000162566655 Root 37 : 162.418295141385200 Change is -0.000000211113687 Root 38 : 162.419092986287100 Change is -0.000000175338678 Root 39 : 162.419092986287400 Change is -0.000107331487723 Root 40 : 162.419279031333900 Change is -0.000000148905205 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 5.2468 27.5291 3.4793 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.5804 0.3369 0.0989 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 1.1841 0.9173 0.0000 2.2435 0.8745 8 -0.9173 1.1841 0.0000 2.2435 0.8745 9 0.0000 0.0000 1.3660 1.8659 0.7508 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0571 0.0033 0.0115 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.1554 0.0241 0.0366 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.4570 -0.3541 0.0000 0.3342 0.3811 8 0.3541 -0.4570 0.0000 0.3342 0.3811 9 0.0000 0.0000 -0.5259 0.2766 0.3055 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 -0.6568 -2.0249 0.0000 6 2.0249 -0.6568 0.0000 7 1.3382 -1.7273 0.0000 8 1.7273 1.3382 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.4314 0.0000 0.0000 0.0000 2 -0.7141 -0.7141 0.0951 0.0000 0.0000 0.0000 3 0.0000 0.0000 -1.1745 0.0000 0.0000 0.0000 4 0.1650 0.1650 4.3399 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 -2.0946 0.6794 6 0.0000 0.0000 0.0000 0.0000 -0.6794 -2.0946 7 0.0000 0.0000 0.0000 0.0000 -1.7273 -1.3382 8 0.0000 0.0000 0.0000 0.0000 1.3382 -1.7273 9 0.0000 0.0000 -3.9756 0.0000 0.0000 0.0000 10 0.1429 0.1429 -0.0458 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0001 -0.0001 0.0000 0.0000 90.00 6 -0.0001 0.0001 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0047 -0.0047 0.0000 0.0000 6 -0.0047 0.0047 0.0000 0.0000 7 -1120.4945 1120.4948 0.0000 0.0001 8 1120.4948 -1120.4945 0.0000 0.0001 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.2994 0.2994 0.1996 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0902 -0.0902 -0.0601 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.5411 -0.3248 0.0000 0.8659 0.5773 8 -0.3248 -0.5411 0.0000 0.8659 0.5773 9 0.0000 0.0000 -0.7184 0.7184 0.4790 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.1587 eV 240.34 nm f=3.4793 =0.000 1 -> 2 0.68945 1 -> 4 0.14994 Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 10.3724 eV 119.53 nm f=0.0000 =0.000 1 -> 3 0.70667 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 11.9795 eV 103.50 nm f=0.0989 =0.000 1 -> 2 -0.14814 1 -> 4 0.69053 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 15.7648 eV 78.65 nm f=0.0000 =0.000 1 -> 5 0.70665 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 15.8957 eV 78.00 nm f=0.0000 =0.000 1 -> 8 0.69689 1 -> 9 0.11961 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 15.8957 eV 78.00 nm f=0.0000 =0.000 1 -> 8 -0.11961 1 -> 9 0.69689 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 15.9100 eV 77.93 nm f=0.8745 =0.000 1 -> 6 0.25658 1 -> 7 0.65889 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 15.9100 eV 77.93 nm f=0.8745 =0.000 1 -> 6 0.65889 1 -> 7 -0.25658 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 16.4237 eV 75.49 nm f=0.7508 =0.000 1 -> 10 0.70518 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 32.9345 eV 37.65 nm f=0.0000 =0.000 1 -> 11 0.70705 This state for optimization and/or second-order correction. Total Energy, E(CIS) = 0.419597266159 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Fri Dec 4 13:29:12 2020, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12346141D+02 Leave Link 801 at Fri Dec 4 13:29:12 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 33277625 LASXX= 166635 LTotXX= 166635 LenRXX= 340516 LTotAB= 173881 MaxLAS= 155890 LenRXY= 0 NonZer= 507151 LenScr= 1441792 LnRSAI= 155890 LnScr1= 720896 LExtra= 0 Total= 2659094 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.4784790818D+00 E2= -0.1579456498D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1215927252D+01 E2 = -0.1579456498D+00 EUMP2 = -0.94866809225852D+00 Leave Link 804 at Fri Dec 4 13:29:13 2020, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=8119048. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Coupled Cluster theory with single and double substitutions =========================================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.75573690D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.4099905D-01 conv= 1.00D-06. RLE energy= -0.1885191842 E3= -0.10214236D+00 EUMP3= -0.10508104519D+01 E4(DQ)= -0.28348540D-01 UMP4(DQ)= -0.10791589924D+01 E4(SDQ)= -0.49532622D-01 UMP4(SDQ)= -0.11003430736D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.18356772 E(Corr)= -0.97429016302 NORM(A)= 0.13792172D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2975848D-01 conv= 1.00D-06. RLE energy= -0.2311827221 DE(Corr)= -0.21938945 E(CORR)= -1.0101118946 Delta=-3.58D-02 NORM(A)= 0.15218275D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6810331D-01 conv= 1.00D-06. RLE energy= -0.1859007277 DE(Corr)= -0.19854091 E(CORR)= -0.98926334868 Delta= 2.08D-02 NORM(A)= 0.13467271D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4563887D-01 conv= 1.00D-06. RLE energy= -0.2149750608 DE(Corr)= -0.21461573 E(CORR)= -1.0053381688 Delta=-1.61D-02 NORM(A)= 0.14567345D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.9382859D-02 conv= 1.00D-06. RLE energy= -0.2080603760 DE(Corr)= -0.20745590 E(CORR)= -0.99817833828 Delta= 7.16D-03 NORM(A)= 0.14291182D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.8606515D-03 conv= 1.00D-06. RLE energy= -0.2092389599 DE(Corr)= -0.20955154 E(CORR)= -1.0002739855 Delta=-2.10D-03 NORM(A)= 0.14338033D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.9877528D-05 conv= 1.00D-06. RLE energy= -0.2092236001 DE(Corr)= -0.20923234 E(CORR)= -0.99995477842 Delta= 3.19D-04 NORM(A)= 0.14337490D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0192490D-04 conv= 1.00D-06. RLE energy= -0.2092348135 DE(Corr)= -0.20924122 E(CORR)= -0.99996366657 Delta=-8.89D-06 NORM(A)= 0.14337915D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.0937211D-05 conv= 1.00D-06. RLE energy= -0.2092382340 DE(Corr)= -0.20923714 E(CORR)= -0.99995958296 Delta= 4.08D-06 NORM(A)= 0.14338047D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1901913D-05 conv= 1.00D-06. RLE energy= -0.2092361180 DE(Corr)= -0.20923594 E(CORR)= -0.99995838044 Delta= 1.20D-06 NORM(A)= 0.14337968D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2027875D-06 conv= 1.00D-06. RLE energy= -0.2092365603 DE(Corr)= -0.20923674 E(CORR)= -0.99995917824 Delta=-7.98D-07 NORM(A)= 0.14337985D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2215492D-07 conv= 1.00D-06. RLE energy= -0.2092365856 DE(Corr)= -0.20923660 E(CORR)= -0.99995904739 Delta= 1.31D-07 NORM(A)= 0.14337986D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5035295D-08 conv= 1.00D-06. RLE energy= -0.2092365838 DE(Corr)= -0.20923659 E(CORR)= -0.99995903024 Delta= 1.72D-08 NORM(A)= 0.14337986D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.0458138D-08 conv= 1.00D-06. RLE energy= -0.2092365875 DE(Corr)= -0.20923659 E(CORR)= -0.99995903244 Delta=-2.20D-09 NORM(A)= 0.14337986D+01 CI/CC converged in 14 iterations to DelEn=-2.20D-09 Conv= 1.00D-08 ErrA1= 3.05D-08 Conv= 1.00D-06 Dominant configurations: *********************** Spin Case I J A B Value AA 1 3 0.170993D+00 ABAB 1 1 2 2 -0.972336D+00 ABAB 1 1 2 4 0.147460D+00 ABAB 1 1 4 2 0.147460D+00 Largest amplitude= 9.72D-01 Z-AMPLITUDE ITERATIONS ====================================== EOM-CCSD ====================================== Processing Closed Shell Singlets ***************************************************** Starting Irrep 1 Dimension of the space: Singles AA= 69, Singles BB= 69, Doubles AA= 0, Doubles AB= 4761, Doubles BB= 0, Total= 4830 EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 Right Eigenvector. Vector Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 Right eigenvalues (eV) at iteration 1 Root 1 = 10.926714225353 Root 2 = 15.648301448008 Root 3 = 17.884070836740 Root 4 = 21.240465239740 Root 5 = 21.397414097321 Root 6 = 21.397414097321 Root 7 = 21.402769373088 Root 8 = 21.402769373088 Root 9 = 21.978481189877 Root 10 = 38.668069773385 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 3.79D-01 Max= 6.36D-02 Root I= 2 Norm= 4.65D-01 Max= 1.86D-01 Root I= 3 Norm= 5.07D-01 Max= 1.43D-01 Root I= 4 Norm= 3.75D-01 Max= 1.71D-01 Root I= 5 Norm= 4.03D-01 Max= 1.48D-01 Root I= 6 Norm= 4.03D-01 Max= 1.92D-01 Root I= 7 Norm= 3.98D-01 Max= 1.97D-01 Root I= 8 Norm= 3.98D-01 Max= 1.77D-01 Root I= 9 Norm= 4.06D-01 Max= 1.70D-01 Root I= 10 Norm= 6.00D-01 Max= 2.16D-01 Root I= 11 Norm= 9.15D-01 Max= 6.08D-01 Root I= 12 Norm= 9.15D-01 Max= 7.82D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 Right eigenvalues (eV) at iteration 2 Root 1 = 9.732323522135 Root 2 = 12.965644621554 Root 3 = 13.078520941328 Root 4 = 14.636300178361 Root 5 = 16.344269985489 Root 6 = 16.495500083365 Root 7 = 16.495500083365 Root 8 = 16.586359085058 Root 9 = 16.586359085058 Root 10 = 20.353637131251 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.13D-01 Max= 3.87D-02 Root I= 2 Norm= 1.15D-01 Max= 5.26D-02 Root I= 3 Norm= 1.78D-01 Max= 5.71D-02 Root I= 4 Norm= 5.61D-01 Max= 2.04D-01 Root I= 5 Norm= 1.45D-01 Max= 4.57D-02 Root I= 6 Norm= 1.52D-01 Max= 5.08D-02 Root I= 7 Norm= 1.52D-01 Max= 4.02D-02 Root I= 8 Norm= 1.05D-01 Max= 4.38D-02 Root I= 9 Norm= 1.05D-01 Max= 4.46D-02 Root I= 10 Norm= 3.16D-01 Max= 1.46D-01 Root I= 11 Norm= 6.44D-01 Max= 3.77D-01 Root I= 12 Norm= 6.44D-01 Max= 3.63D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 Right eigenvalues (eV) at iteration 3 Root 1 = 9.638192732450 Root 2 = 11.870360087450 Root 3 = 12.796666064682 Root 4 = 12.810549371588 Root 5 = 16.119735057037 Root 6 = 16.284099845330 Root 7 = 16.284099845331 Root 8 = 16.394993333639 Root 9 = 16.394993333639 Root 10 = 16.485772450923 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 1.74D-02 Max= 4.46D-03 Root I= 2 Norm= 5.94D-01 Max= 1.29D-01 Root I= 3 Norm= 1.37D-01 Max= 2.58D-02 Root I= 4 Norm= 1.99D-02 Max= 5.26D-03 Root I= 5 Norm= 3.38D-02 Max= 7.33D-03 Root I= 6 Norm= 3.47D-02 Max= 6.65D-03 Root I= 7 Norm= 3.49D-02 Max= 5.84D-03 Root I= 8 Norm= 1.99D-02 Max= 5.22D-03 Root I= 9 Norm= 1.99D-02 Max= 4.39D-03 Root I= 10 Norm= 1.19D-01 Max= 2.41D-02 Root I= 11 Norm= 6.32D-01 Max= 3.44D-01 Root I= 12 Norm= 6.32D-01 Max= 3.58D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 Right eigenvalues (eV) at iteration 4 Root 1 = 9.641296247724 Root 2 = 9.776480853745 Root 3 = 12.801320786964 Root 4 = 12.804008724275 Root 5 = 16.098638682266 Root 6 = 16.265023604176 Root 7 = 16.265023604176 Root 8 = 16.303910079490 Root 9 = 16.367777970944 Root 10 = 16.367777970944 Norms of the Right Residuals Root I= 1 Norm= 2.47D-03 Max= 5.88D-04 Root I= 2 Norm= 1.82D-01 Max= 3.24D-02 Root I= 3 Norm= 2.70D-03 Max= 6.72D-04 Root I= 4 Norm= 8.92D-03 Max= 2.11D-03 Root I= 5 Norm= 9.38D-03 Max= 2.16D-03 Root I= 6 Norm= 9.73D-03 Max= 1.99D-03 Root I= 7 Norm= 9.77D-03 Max= 2.23D-03 Root I= 8 Norm= 2.86D-02 Max= 4.39D-03 Root I= 9 Norm= 4.76D-03 Max= 9.86D-04 Root I= 10 Norm= 4.76D-03 Max= 1.01D-03 New vectors created: 10 Right Eigenvector. Vector Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 51 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 52 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 53 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 54 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 55 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 56 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 56, NOld= 46, NNew= 10 Right eigenvalues (eV) at iteration 5 Root 1 = 9.637888416620 Root 2 = 9.641432904665 Root 3 = 12.799670205296 Root 4 = 12.799785434964 Root 5 = 16.091532635421 Root 6 = 16.254419439785 Root 7 = 16.254419439785 Root 8 = 16.300241602124 Root 9 = 16.366059447023 Root 10 = 16.366059447023 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 2.71D-02 Max= 6.54D-03 Root I= 2 Norm= 4.95D-04 Max= 8.33D-05 Root I= 3 Norm= 6.04D-04 Max= 1.04D-04 Root I= 4 Norm= 1.14D-03 Max= 2.87D-04 Root I= 5 Norm= 1.26D-03 Max= 2.79D-04 Root I= 6 Norm= 1.79D-03 Max= 4.64D-04 Root I= 7 Norm= 1.79D-03 Max= 4.80D-04 Root I= 8 Norm= 4.34D-03 Max= 8.89D-04 Root I= 9 Norm= 8.70D-04 Max= 1.40D-04 Root I= 10 Norm= 8.70D-04 Max= 1.72D-04 Root I= 11 Norm= 6.76D-01 Max= 3.79D-01 Root I= 12 Norm= 6.76D-01 Max= 3.91D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 57 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 58 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 59 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 60 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 61 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 62 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 63 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 64 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 65 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 66 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 67 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 68 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 68, NOld= 56, NNew= 12 Right eigenvalues (eV) at iteration 6 Root 1 = 9.641497788613 Root 2 = 9.643409212006 Root 3 = 12.799629583116 Root 4 = 12.799688311940 Root 5 = 16.091368652826 Root 6 = 16.254268937595 Root 7 = 16.254268937595 Root 8 = 16.298489124237 Root 9 = 16.365941510736 Root 10 = 16.365941510736 Right complex eigenvalues found among the MSek states: 2 Norms of the Right Residuals Root I= 1 Norm= 4.28D-05 Max= 8.79D-06 Root I= 2 Norm= 3.63D-03 Max= 8.43D-04 Root I= 3 Norm= 1.75D-04 Max= 4.51D-05 Root I= 4 Norm= 6.18D-05 Max= 1.14D-05 Root I= 5 Norm= 3.08D-04 Max= 1.94D-04 Root I= 6 Norm= 2.41D-04 Max= 4.32D-05 Root I= 7 Norm= 2.51D-04 Max= 5.65D-05 Root I= 8 Norm= 6.39D-04 Max= 1.46D-04 Root I= 9 Norm= 7.92D-05 Max= 1.30D-05 Root I= 10 Norm= 7.92D-05 Max= 1.65D-05 Root I= 11 Norm= 7.11D-01 Max= 4.04D-01 Root I= 12 Norm= 7.11D-01 Max= 4.09D-01 New vectors created: 12 Right Eigenvector. Vector Nr. 69 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 70 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 71 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 72 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 73 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 74 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 75 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 76 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 77 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 78 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 79 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 80 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 80, NOld= 68, NNew= 12 Right eigenvalues (eV) at iteration 7 Root 1 = 9.641498939265 Root 2 = 9.643746276929 Root 3 = 12.799601971275 Root 4 = 12.799685496468 Root 5 = 16.091381355337 Root 6 = 16.254266471965 Root 7 = 16.254266472025 Root 8 = 16.298510582848 Root 9 = 16.365934951896 Root 10 = 16.365934951896 Norms of the Right Residuals Root I= 1 Norm= 4.33D-06 Max= 9.83D-07 Root I= 2 Norm= 4.31D-04 Max= 7.58D-05 Root I= 3 Norm= 2.40D-05 Max= 5.83D-06 Root I= 4 Norm= 5.85D-06 Max= 1.34D-06 Root I= 5 Norm= 1.34D-04 Max= 6.85D-05 Root I= 6 Norm= 4.42D-05 Max= 7.53D-06 Root I= 7 Norm= 4.43D-05 Max= 6.49D-06 Root I= 8 Norm= 1.39D-04 Max= 2.35D-05 Root I= 9 Norm= 5.90D-06 Max= 1.35D-06 Root I= 10 Norm= 5.91D-06 Max= 1.39D-06 New vectors created: 10 Right Eigenvector. Vector Nr. 81 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 82 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 83 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 84 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 85 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 86 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 87 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 88 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 89 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 90 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 90, NOld= 80, NNew= 10 Right eigenvalues (eV) at iteration 8 Root 1 = 9.641498512729 Root 2 = 9.643748143792 Root 3 = 12.799603907514 Root 4 = 12.799685375900 Root 5 = 16.091403850944 Root 6 = 16.254261807521 Root 7 = 16.254261808207 Root 8 = 16.298495476796 Root 9 = 16.365936184893 Root 10 = 16.365936184893 Norms of the Right Residuals Root I= 1 Norm= 6.26D-07 Max= 1.52D-07 Root I= 2 Norm= 3.76D-05 Max= 5.27D-06 Root I= 3 Norm= 2.57D-06 Max= 4.00D-07 Root I= 4 Norm= 8.75D-07 Max= 2.07D-07 Root I= 5 Norm= 2.25D-05 Max= 3.88D-06 Root I= 6 Norm= 5.36D-06 Max= 9.29D-07 Root I= 7 Norm= 5.36D-06 Max= 9.23D-07 Root I= 8 Norm= 2.40D-05 Max= 3.85D-06 Root I= 9 Norm= 8.93D-07 Max= 1.86D-07 Root I= 10 Norm= 1.03D-06 Max= 2.19D-07 New vectors created: 7 Right Eigenvector. Vector Nr. 91 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 92 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 93 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 94 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 95 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 96 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 97 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 97, NOld= 90, NNew= 7 Right eigenvalues (eV) at iteration 9 Root 1 = 9.641498505728 Root 2 = 9.643748653681 Root 3 = 12.799604388900 Root 4 = 12.799685381836 Root 5 = 16.091406114384 Root 6 = 16.254261408591 Root 7 = 16.254261408591 Root 8 = 16.298493124653 Root 9 = 16.365935964917 Root 10 = 16.365935964917 Norms of the Right Residuals Root I= 1 Norm= 5.58D-07 Max= 1.24D-07 Root I= 2 Norm= 5.97D-06 Max= 9.49D-07 Root I= 3 Norm= 1.39D-06 Max= 3.49D-07 Root I= 4 Norm= 7.84D-07 Max= 1.65D-07 Root I= 5 Norm= 1.59D-06 Max= 2.50D-07 Root I= 6 Norm= 9.83D-07 Max= 1.40D-07 Root I= 7 Norm= 7.63D-07 Max= 1.13D-07 Root I= 8 Norm= 2.22D-06 Max= 4.77D-07 Root I= 9 Norm= 2.98D-07 Max= 5.10D-08 Root I= 10 Norm= 2.95D-07 Max= 4.82D-08 New vectors created: 5 Right Eigenvector. Vector Nr. 98 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 99 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 100 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 101 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 102 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 102, NOld= 97, NNew= 5 Right eigenvalues (eV) at iteration 10 Root 1 = 9.641498529985 Root 2 = 9.643748653680 Root 3 = 12.799604388901 Root 4 = 12.799685500542 Root 5 = 16.091406152242 Root 6 = 16.254261371352 Root 7 = 16.254261371352 Root 8 = 16.298493124663 Root 9 = 16.365935958523 Root 10 = 16.365935958995 Norms of the Right Residuals Root I= 1 Norm= 1.88D-07 Max= 2.30D-08 Root I= 2 Norm= 5.97D-06 Max= 9.49D-07 Root I= 3 Norm= 1.39D-06 Max= 3.49D-07 Root I= 4 Norm= 1.91D-07 Max= 2.74D-08 Root I= 5 Norm= 1.59D-06 Max= 2.50D-07 Root I= 6 Norm= 3.52D-07 Max= 3.48D-08 Root I= 7 Norm= 4.17D-07 Max= 4.20D-08 Root I= 8 Norm= 2.22D-06 Max= 4.77D-07 Root I= 9 Norm= 3.55D-07 Max= 3.71D-08 Root I= 10 Norm= 3.70D-07 Max= 3.55D-08 New vectors created: 4 Right Eigenvector. Vector Nr. 103 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 104 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 105 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 106 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 106, NOld= 102, NNew= 4 Right eigenvalues (eV) at iteration 11 Root 1 = 9.641498529985 Root 2 = 9.643748653680 Root 3 = 12.799604388901 Root 4 = 12.799685500542 Root 5 = 16.091406152242 Root 6 = 16.254261342889 Root 7 = 16.254261351640 Root 8 = 16.298493124663 Root 9 = 16.365935954858 Root 10 = 16.365935958291 Norms of the Right Residuals Root I= 1 Norm= 1.88D-07 Max= 2.30D-08 Root I= 2 Norm= 5.97D-06 Max= 9.49D-07 Root I= 3 Norm= 1.39D-06 Max= 3.49D-07 Root I= 4 Norm= 1.91D-07 Max= 2.74D-08 Root I= 5 Norm= 1.59D-06 Max= 2.50D-07 Root I= 6 Norm= 1.37D-07 Max= 1.81D-08 Root I= 7 Norm= 2.27D-07 Max= 3.26D-08 Root I= 8 Norm= 2.22D-06 Max= 4.77D-07 Root I= 9 Norm= 1.37D-07 Max= 1.70D-08 Root I= 10 Norm= 2.01D-07 Max= 2.18D-08 New vectors created: 3 Right Eigenvector. Vector Nr. 107 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 108 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Vector Nr. 109 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 109, NOld= 106, NNew= 3 Right eigenvalues (eV) at iteration 12 Root 1 = 9.641498529985 Root 2 = 9.643748653680 Root 3 = 12.799604388901 Root 4 = 12.799685500542 Root 5 = 16.091406152242 Root 6 = 16.254261341186 Root 7 = 16.254261346548 Root 8 = 16.298493124663 Root 9 = 16.365935954812 Root 10 = 16.365935956079 Norms of the Right Residuals Root I= 1 Norm= 1.88D-07 Max= 2.30D-08 Root I= 2 Norm= 5.97D-06 Max= 9.49D-07 Root I= 3 Norm= 1.39D-06 Max= 3.49D-07 Root I= 4 Norm= 1.91D-07 Max= 2.74D-08 Root I= 5 Norm= 1.59D-06 Max= 2.50D-07 Root I= 6 Norm= 1.34D-07 Max= 1.81D-08 Root I= 7 Norm= 1.94D-07 Max= 2.73D-08 Root I= 8 Norm= 2.22D-06 Max= 4.77D-07 Root I= 9 Norm= 1.36D-07 Max= 1.51D-08 Root I= 10 Norm= 1.96D-07 Max= 2.38D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 110 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 110, NOld= 109, NNew= 1 Right eigenvalues (eV) at iteration 13 Root 1 = 9.641498529985 Root 2 = 9.643748653680 Root 3 = 12.799604388901 Root 4 = 12.799685500542 Root 5 = 16.091406152242 Root 6 = 16.254261341290 Root 7 = 16.254261343426 Root 8 = 16.298493124663 Root 9 = 16.365935954816 Root 10 = 16.365935956133 Norms of the Right Residuals Root I= 1 Norm= 1.88D-07 Max= 2.30D-08 Root I= 2 Norm= 5.97D-06 Max= 9.49D-07 Root I= 3 Norm= 1.39D-06 Max= 3.49D-07 Root I= 4 Norm= 1.91D-07 Max= 2.74D-08 Root I= 5 Norm= 1.59D-06 Max= 2.50D-07 Root I= 6 Norm= 1.40D-07 Max= 1.94D-08 Root I= 7 Norm= 1.86D-07 Max= 2.71D-08 Root I= 8 Norm= 2.22D-06 Max= 4.77D-07 Root I= 9 Norm= 1.36D-07 Max= 1.53D-08 Root I= 10 Norm= 1.95D-07 Max= 2.34D-08 New vectors created: 1 Right Eigenvector. Vector Nr. 111 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Actual subspace dimension: NDim= 111, NOld= 110, NNew= 1 Right eigenvalues (eV) at iteration 14 Root 1 = 9.641498529985 Root 2 = 9.643748653680 Root 3 = 12.799604388901 Root 4 = 12.799685500542 Root 5 = 16.091406152242 Root 6 = 16.254261341303 Root 7 = 16.254261343442 Root 8 = 16.298493124663 Root 9 = 16.365935954816 Root 10 = 16.365935956134 Norms of the Right Residuals Root I= 1 Norm= 1.88D-07 Max= 2.30D-08 Root I= 2 Norm= 5.97D-06 Max= 9.49D-07 Root I= 3 Norm= 1.39D-06 Max= 3.49D-07 Root I= 4 Norm= 1.91D-07 Max= 2.74D-08 Root I= 5 Norm= 1.59D-06 Max= 2.50D-07 Root I= 6 Norm= 1.40D-07 Max= 1.95D-08 Root I= 7 Norm= 1.82D-07 Max= 2.69D-08 Root I= 8 Norm= 2.22D-06 Max= 4.77D-07 Root I= 9 Norm= 1.36D-07 Max= 1.53D-08 Root I= 10 Norm= 1.95D-07 Max= 2.34D-08 New vectors created: 0 Final Eigenvalues for Irrep 1: Root Hartree eV nm 1 0.354318566796 9.641498529985 128.594312550494 2 0.354401257324 9.643748653680 128.564308335313 3 0.470376826645 12.799604388901 96.865640354880 4 0.470379807443 12.799685500542 96.865026517060 5 0.591348320789 16.091406152242 77.049939805741 6 0.597333139124 16.254261341303 76.277958707941 7 0.597333139203 16.254261343442 76.277958697904 8 0.598958627324 16.298493124663 76.070951218422 9 0.601437105835 16.365935954816 75.757468368632 10 0.601437105883 16.365935956134 75.757468362531 ============================================== EOM-CCSD transition properties ============================================== Excitation energies and oscillator strengths: ---------------------------------------------- Excited State 1: Singlet-A 9.6415 eV 128.59 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.635440 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.635440 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 0.290124 1 1 1 1 3 1 2 1 0.290124 ---------------------------------------------- Excited State 2: Singlet-A 9.6437 eV 128.56 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.220846 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 -0.220846 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.940930 ---------------------------------------------- Excited State 3: Singlet-A 12.7996 eV 96.87 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.481845 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.481845 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.273971 1 1 1 1 2 1 4 1 0.452624 1 1 1 1 4 1 2 1 0.452624 1 1 1 1 4 1 4 1 -0.154080 ---------------------------------------------- Excited State 4: Singlet-A 12.7997 eV 96.87 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.124888 1 1 4 1 -0.486426 Beta Singles Amplitudes I SymI A SymA Value 1 1 2 1 -0.124888 1 1 4 1 -0.486426 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.479651 1 1 1 1 3 1 2 1 -0.479651 ---------------------------------------------- Excited State 5: Singlet-A 16.0914 eV 77.05 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.174503 1 1 10 1 0.449657 Beta Singles Amplitudes I SymI A SymA Value 1 1 4 1 0.174503 1 1 10 1 0.449657 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 3 1 -0.155798 1 1 1 1 2 1 5 1 -0.480691 1 1 1 1 3 1 2 1 -0.155798 1 1 1 1 5 1 2 1 -0.480691 ---------------------------------------------- Excited State 6: Singlet-A 16.2543 eV 76.28 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.482613 1 1 9 1 0.124124 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.482613 1 1 9 1 0.124124 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 6 1 0.421840 1 1 1 1 2 1 7 1 -0.257256 1 1 1 1 6 1 2 1 0.421840 1 1 1 1 7 1 2 1 -0.257256 ---------------------------------------------- Excited State 7: Singlet-A 16.2543 eV 76.28 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.339004 1 1 9 1 -0.365237 Beta Singles Amplitudes I SymI A SymA Value 1 1 8 1 -0.339004 1 1 9 1 -0.365237 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 7 1 -0.493448 1 1 1 1 7 1 2 1 -0.493448 ---------------------------------------------- Excited State 8: Singlet-A 16.2985 eV 76.07 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.150742 1 1 5 1 0.482507 Beta Singles Amplitudes I SymI A SymA Value 1 1 3 1 0.150742 1 1 5 1 0.482507 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 2 1 0.118060 1 1 1 1 2 1 4 1 -0.188349 1 1 1 1 2 1 10 1 -0.440218 1 1 1 1 4 1 2 1 -0.188349 1 1 1 1 10 1 2 1 -0.440218 ---------------------------------------------- Excited State 9: Singlet-A 16.3659 eV 75.76 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.354045 1 1 7 1 0.354225 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.354045 1 1 7 1 0.354225 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 9 1 0.491132 1 1 1 1 9 1 2 1 0.491132 ---------------------------------------------- Excited State 10: Singlet-A 16.3659 eV 75.76 nm f=? Right Eigenvector Alpha Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.414013 1 1 7 1 -0.281810 Beta Singles Amplitudes I SymI A SymA Value 1 1 6 1 0.414013 1 1 7 1 -0.281810 Alpha-Beta Doubles Amplitudes I SymI J SymJ A SymA B SymB Value 1 1 1 1 2 1 8 1 -0.481223 1 1 1 1 8 1 2 1 -0.481223 Total Energy, E(EOM-CCSD) = -0.398521926560 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. Discarding MO integrals. Leave Link 913 at Fri Dec 4 13:31:11 2020, MaxMem= 33554432 cpu: 8.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Scan completed. Summary of the potential surface scan: N R SCF MP2 MP3 CIS ---- --------- ----------- ----------- ----------- ----------- 1 0.5000 -1.06471 -1.09762 -1.10208 0.36656 2 0.5500 -1.09642 -1.12930 -1.13385 0.30683 3 0.6000 -1.11620 -1.14909 -1.15376 0.26512 4 0.6500 -1.12748 -1.16043 -1.16523 0.23896 5 0.7000 -1.13263 -1.16569 -1.17064 0.22029 6 0.7500 -1.13332 -1.16653 -1.17166 0.20386 7 0.8000 -1.13076 -1.16417 -1.16949 0.18874 8 0.8500 -1.12582 -1.15948 -1.16501 0.17718 9 0.9000 -1.11915 -1.15310 -1.15888 0.18143 10 0.9500 -1.11125 -1.14554 -1.15157 0.18755 11 1.0000 -1.10247 -1.13714 -1.14346 0.19526 12 1.0500 -1.09310 -1.12819 -1.13482 0.20421 13 1.1000 -1.08334 -1.11891 -1.12587 0.21402 14 1.1500 -1.07336 -1.10946 -1.11678 0.22428 15 1.2000 -1.06328 -1.09995 -1.10766 0.23468 16 1.2500 -1.05320 -1.09049 -1.09862 0.24498 17 1.3000 -1.04320 -1.08116 -1.08973 0.25503 18 1.3500 -1.03332 -1.07200 -1.08106 0.26471 19 1.4000 -1.02361 -1.06307 -1.07263 0.27389 20 1.4500 -1.01410 -1.05439 -1.06450 0.28244 21 1.5000 -1.00481 -1.04599 -1.05668 0.29022 22 1.5500 -0.99576 -1.03788 -1.04919 0.29711 23 1.6000 -0.98697 -1.03008 -1.04204 0.30311 24 1.6500 -0.97844 -1.02260 -1.03525 0.30830 25 1.7000 -0.97016 -1.01544 -1.02883 0.31281 26 1.7500 -0.96215 -1.00860 -1.02277 0.31676 27 1.8000 -0.95441 -1.00209 -1.01707 0.32018 28 1.8500 -0.94692 -0.99590 -1.01174 0.32302 29 1.9000 -0.93970 -0.99002 -1.00678 0.32515 30 1.9500 -0.93273 -0.98446 -1.00218 0.32644 31 2.0000 -0.92600 -0.97922 -0.99794 0.32680 32 2.0500 -0.91952 -0.97427 -0.99405 0.32632 33 2.1000 -0.91327 -0.96963 -0.99051 0.32520 34 2.1500 -0.90725 -0.96528 -0.98732 0.32375 35 2.2000 -0.90146 -0.96121 -0.98447 0.32225 36 2.2500 -0.89588 -0.95743 -0.98195 0.32096 37 2.3000 -0.89051 -0.95391 -0.97976 0.32005 38 2.3500 -0.88534 -0.95067 -0.97788 0.31963 39 2.4000 -0.88037 -0.94768 -0.97633 0.31976 40 2.4500 -0.87558 -0.94494 -0.97507 0.32048 41 2.5000 -0.87097 -0.94244 -0.97412 0.32180 42 2.5500 -0.86654 -0.94018 -0.97346 0.32374 43 2.6000 -0.86228 -0.93815 -0.97308 0.32627 44 2.6500 -0.85819 -0.93634 -0.97299 0.32939 45 2.7000 -0.85424 -0.93474 -0.97316 0.33307 46 2.7500 -0.85045 -0.93336 -0.97360 0.33728 47 2.8000 -0.84681 -0.93217 -0.97430 0.34197 48 2.8500 -0.84330 -0.93118 -0.97525 0.34708 49 2.9000 -0.83993 -0.93038 -0.97644 0.35257 50 2.9500 -0.83668 -0.92975 -0.97787 0.35835 51 3.0000 -0.83356 -0.92931 -0.97954 0.36433 52 3.0500 -0.83056 -0.92903 -0.98142 0.37044 53 3.1000 -0.82767 -0.92892 -0.98352 0.37655 54 3.1500 -0.82489 -0.92897 -0.98584 0.38256 55 3.2000 -0.82221 -0.92916 -0.98835 0.38836 56 3.2500 -0.81964 -0.92951 -0.99106 0.39384 57 3.3000 -0.81716 -0.92999 -0.99397 0.39891 58 3.3500 -0.81478 -0.93061 -0.99705 0.40349 59 3.4000 -0.81248 -0.93136 -1.00031 0.40754 60 3.4500 -0.81027 -0.93223 -1.00374 0.41102 61 3.5000 -0.80814 -0.93322 -1.00734 0.41392 62 3.5500 -0.80610 -0.93433 -1.01109 0.41568 63 3.6000 -0.80412 -0.93555 -1.01499 0.41644 64 3.6500 -0.80222 -0.93687 -1.01903 0.41741 65 3.7000 -0.80039 -0.93829 -1.02321 0.41858 66 3.7500 -0.79863 -0.93981 -1.02752 0.41993 67 3.8000 -0.79693 -0.94142 -1.03196 0.42098 68 3.8500 -0.79529 -0.94311 -1.03651 0.42090 69 3.9000 -0.79371 -0.94489 -1.04117 0.42061 70 3.9500 -0.79219 -0.94674 -1.04594 0.42016 71 4.0000 -0.79072 -0.94867 -1.05081 0.41960 ---- --------- ----------- ----------- ----------- ----------- Leave Link 108 at Fri Dec 4 13:31:11 2020, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-1-9\Scan\REOMCCSD\CC-pVQZ\H2\EMONINO\04-Dec-2020\1\\# P EOMCCSD(NStates=10,EnergyOnly,Singlets,Root=10) cc-pvqz 6D 10F guess =mix pop=full nosym scan\\h2 molecule\\0,1\H\H,1,R\\R=0.5,s,70,0.05\\V ersion=ES64L-G09RevD.01\HF=-1.064706,-1.0964235,-1.1162038,-1.1274819, -1.1326302,-1.1333218,-1.130759,-1.1258198,-1.1191542,-1.1112485,-1.10 24695,-1.0930953,-1.0833376,-1.0733584,-1.0632819,-1.0532037,-1.043196 7,-1.0333168,-1.0236062,-1.0140965,-1.0048106,-0.995765,-0.9869709,-0. 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BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 11 minutes 49.0 seconds. File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 4 13:31:12 2020.