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sfBSE/output/H2/EOM-CCSD/h2_scan_step.log
EnzoMonino 5958a3904d H2 EOM-CCSD output
2021-01-19 16:58:52 +01:00

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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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 7.18143 7.18143
Alpha virt. eigenvalues -- 7.27560 7.45131 7.45131 7.89438 7.89438
Alpha virt. eigenvalues -- 8.90171 8.93552 9.18249 9.18249 9.66165
Alpha virt. eigenvalues -- 10.15119 10.15119 10.77475 10.77475 11.30542
Alpha virt. eigenvalues -- 11.38525 11.38525 13.63026 13.85133 15.22384
Alpha virt. eigenvalues -- 15.22384 18.34049 27.56148 34.44248
Molecular Orbital Coefficients:
1 2 3 4 5
O V V V V
Eigenvalues -- -0.68213 0.16442 0.19609 0.47913 0.47913
1 1 H 1S 0.09001 0.02367 0.00316 0.00000 0.00000
2 2S 0.20573 -0.32078 0.02737 0.00000 0.00000
3 3S 0.23751 -4.50695 1.40345 0.00000 0.00000
4 4S 0.06291 4.63092 -1.07395 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.43578 -0.10007
6 5PY 0.00000 0.00000 0.00000 0.10007 -0.43578
7 5PZ 0.01331 -0.05169 -0.04434 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 1.56924 0.36034
9 6PY 0.00000 0.00000 0.00000 -0.36034 1.56924
10 6PZ -0.01147 -0.15879 0.10906 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.78184 -0.17953
12 7PY 0.00000 0.00000 0.00000 0.17953 -0.78184
13 7PZ 0.01030 -0.86008 -0.17668 0.00000 0.00000
14 8XX 0.00080 0.02258 -0.02034 0.00000 0.00000
15 8YY 0.00080 0.02258 -0.02034 0.00000 0.00000
16 8ZZ 0.00368 -0.01143 -0.05164 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00093 0.00021
19 8YZ 0.00000 0.00000 0.00000 -0.00021 0.00093
20 9XX 0.00246 0.15611 -0.17700 0.00000 0.00000
21 9YY 0.00246 0.15611 -0.17700 0.00000 0.00000
22 9ZZ -0.00488 0.04968 -0.31583 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 -0.01228 -0.00282
25 9YZ 0.00000 0.00000 0.00000 0.00282 -0.01228
26 10XXX 0.00000 0.00000 0.00000 -0.64055 -0.14709
27 10YYY 0.00000 0.00000 0.00000 0.14709 -0.64055
28 10ZZZ 0.00701 -0.02792 -0.11792 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -0.28646 -0.06578
30 10XXY 0.00000 0.00000 0.00000 0.06578 -0.28646
31 10XXZ 0.00317 0.00232 -0.02887 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.29208 -0.06707
33 10YZZ 0.00000 0.00000 0.00000 0.06707 -0.29208
34 10YYZ 0.00317 0.00232 -0.02887 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.09001 -0.02367 0.00316 0.00000 0.00000
37 2S 0.20573 0.32078 0.02737 0.00000 0.00000
38 3S 0.23751 4.50695 1.40345 0.00000 0.00000
39 4S 0.06291 -4.63092 -1.07395 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -0.43578 -0.10007
41 5PY 0.00000 0.00000 0.00000 0.10007 -0.43578
42 5PZ -0.01331 -0.05169 0.04434 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 1.56924 0.36034
44 6PY 0.00000 0.00000 0.00000 -0.36034 1.56924
45 6PZ 0.01147 -0.15879 -0.10906 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.78184 -0.17953
47 7PY 0.00000 0.00000 0.00000 0.17953 -0.78184
48 7PZ -0.01030 -0.86008 0.17668 0.00000 0.00000
49 8XX 0.00080 -0.02258 -0.02034 0.00000 0.00000
50 8YY 0.00080 -0.02258 -0.02034 0.00000 0.00000
51 8ZZ 0.00368 0.01143 -0.05164 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.00093 -0.00021
54 8YZ 0.00000 0.00000 0.00000 0.00021 -0.00093
55 9XX 0.00246 -0.15611 -0.17700 0.00000 0.00000
56 9YY 0.00246 -0.15611 -0.17700 0.00000 0.00000
57 9ZZ -0.00488 -0.04968 -0.31583 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.01228 0.00282
60 9YZ 0.00000 0.00000 0.00000 -0.00282 0.01228
61 10XXX 0.00000 0.00000 0.00000 -0.64055 -0.14709
62 10YYY 0.00000 0.00000 0.00000 0.14709 -0.64055
63 10ZZZ -0.00701 -0.02792 0.11792 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -0.28646 -0.06578
65 10XXY 0.00000 0.00000 0.00000 0.06578 -0.28646
66 10XXZ -0.00317 0.00232 0.02887 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.29208 -0.06707
68 10YZZ 0.00000 0.00000 0.00000 0.06707 -0.29208
69 10YYZ -0.00317 0.00232 0.02887 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.56023 0.78415 0.79203 0.79203 0.99857
1 1 H 1S -0.00384 0.03028 0.00000 0.00000 -0.15731
2 2S 1.85490 -0.53610 0.00000 0.00000 -0.92640
3 3S 16.24487 -1.33783 0.00000 0.00000 3.05743
4 4S -4.60870 0.58623 0.00000 0.00000 -0.74768
5 5PX 0.00000 0.00000 -0.19779 0.34819 0.00000
6 5PY 0.00000 0.00000 0.34819 0.19779 0.00000
7 5PZ 0.07260 0.29021 0.00000 0.00000 -0.01383
8 6PX 0.00000 0.00000 0.18595 -0.32735 0.00000
9 6PY 0.00000 0.00000 -0.32735 -0.18595 0.00000
10 6PZ 0.91852 -0.80013 0.00000 0.00000 -0.12599
11 7PX 0.00000 0.00000 -1.60666 2.82841 0.00000
12 7PY 0.00000 0.00000 2.82841 1.60666 0.00000
13 7PZ 3.02132 2.43829 0.00000 0.00000 0.83803
14 8XX -0.06471 0.02441 0.00000 0.00000 -0.05213
15 8YY -0.06471 0.02441 0.00000 0.00000 -0.05213
16 8ZZ 0.04167 0.05533 0.00000 0.00000 -0.16113
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 -0.03345 0.05888 0.00000
19 8YZ 0.00000 0.00000 0.05888 0.03345 0.00000
20 9XX -0.40448 0.01178 0.00000 0.00000 -0.71164
21 9YY -0.40448 0.01178 0.00000 0.00000 -0.71164
22 9ZZ 0.01336 0.78289 0.00000 0.00000 -0.78354
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 -0.36415 0.64106 0.00000
25 9YZ 0.00000 0.00000 0.64106 0.36415 0.00000
26 10XXX 0.00000 0.00000 -0.24263 0.42713 0.00000
27 10YYY 0.00000 0.00000 0.42713 0.24263 0.00000
28 10ZZZ -0.01021 0.53013 0.00000 0.00000 -0.12477
29 10XYY 0.00000 0.00000 -0.10851 0.19102 0.00000
30 10XXY 0.00000 0.00000 0.19102 0.10851 0.00000
31 10XXZ -0.04894 0.17680 0.00000 0.00000 0.00082
32 10XZZ 0.00000 0.00000 -0.16355 0.28792 0.00000
33 10YZZ 0.00000 0.00000 0.28792 0.16355 0.00000
34 10YYZ -0.04894 0.17680 0.00000 0.00000 0.00082
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00384 0.03028 0.00000 0.00000 -0.15731
37 2S -1.85490 -0.53610 0.00000 0.00000 -0.92640
38 3S -16.24487 -1.33783 0.00000 0.00000 3.05743
39 4S 4.60870 0.58623 0.00000 0.00000 -0.74768
40 5PX 0.00000 0.00000 0.19779 -0.34819 0.00000
41 5PY 0.00000 0.00000 -0.34819 -0.19779 0.00000
42 5PZ 0.07260 -0.29021 0.00000 0.00000 0.01383
43 6PX 0.00000 0.00000 -0.18595 0.32735 0.00000
44 6PY 0.00000 0.00000 0.32735 0.18595 0.00000
45 6PZ 0.91852 0.80013 0.00000 0.00000 0.12599
46 7PX 0.00000 0.00000 1.60666 -2.82841 0.00000
47 7PY 0.00000 0.00000 -2.82841 -1.60666 0.00000
48 7PZ 3.02132 -2.43829 0.00000 0.00000 -0.83803
49 8XX 0.06471 0.02441 0.00000 0.00000 -0.05213
50 8YY 0.06471 0.02441 0.00000 0.00000 -0.05213
51 8ZZ -0.04167 0.05533 0.00000 0.00000 -0.16113
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.03345 0.05888 0.00000
54 8YZ 0.00000 0.00000 0.05888 0.03345 0.00000
55 9XX 0.40448 0.01178 0.00000 0.00000 -0.71164
56 9YY 0.40448 0.01178 0.00000 0.00000 -0.71164
57 9ZZ -0.01336 0.78289 0.00000 0.00000 -0.78354
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 -0.36415 0.64106 0.00000
60 9YZ 0.00000 0.00000 0.64106 0.36415 0.00000
61 10XXX 0.00000 0.00000 0.24263 -0.42713 0.00000
62 10YYY 0.00000 0.00000 -0.42713 -0.24263 0.00000
63 10ZZZ -0.01021 -0.53013 0.00000 0.00000 0.12477
64 10XYY 0.00000 0.00000 0.10851 -0.19102 0.00000
65 10XXY 0.00000 0.00000 -0.19102 -0.10851 0.00000
66 10XXZ -0.04894 -0.17680 0.00000 0.00000 -0.00082
67 10XZZ 0.00000 0.00000 0.16355 -0.28792 0.00000
68 10YZZ 0.00000 0.00000 -0.28792 -0.16355 0.00000
69 10YYZ -0.04894 -0.17680 0.00000 0.00000 -0.00082
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 1.07317 1.52450 1.71503 1.71503 2.00061
1 1 H 1S -0.02401 0.14316 0.00000 0.00000 0.00000
2 2S 16.83250 7.84494 0.00000 0.00000 0.00000
3 3S 76.07434 15.95393 0.00000 0.00000 0.00000
4 4S -2.73846 2.35858 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -1.11082 -0.63894 0.00000
6 5PY 0.00000 0.00000 0.63894 -1.11082 0.00000
7 5PZ 0.10500 -0.16737 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 4.27193 2.45721 0.00000
9 6PY 0.00000 0.00000 -2.45721 4.27193 0.00000
10 6PZ 5.88817 1.62796 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.77719 -0.44704 0.00000
12 7PY 0.00000 0.00000 0.44704 -0.77719 0.00000
13 7PZ 21.21558 6.67221 0.00000 0.00000 0.00000
14 8XX -0.09085 0.10764 0.00000 0.00000 -0.07668
15 8YY -0.09085 0.10764 0.00000 0.00000 0.07668
16 8ZZ 0.15844 -0.01753 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 -0.00002
18 8XZ 0.00000 0.00000 0.00568 0.00327 0.00000
19 8YZ 0.00000 0.00000 -0.00327 0.00568 0.00000
20 9XX 0.60436 1.62653 0.00000 0.00000 0.50510
21 9YY 0.60436 1.62653 0.00000 0.00000 -0.50510
22 9ZZ 3.23666 2.36943 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00012
24 9XZ 0.00000 0.00000 -0.04465 -0.02568 0.00000
25 9YZ 0.00000 0.00000 0.02568 -0.04465 0.00000
26 10XXX 0.00000 0.00000 -1.67754 -0.96492 0.00000
27 10YYY 0.00000 0.00000 0.96492 -1.67754 0.00000
28 10ZZZ 0.03282 0.05702 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.75022 -0.43152 0.00000
30 10XXY 0.00000 0.00000 0.43152 -0.75022 0.00000
31 10XXZ -0.05820 0.09565 0.00000 0.00000 -0.01437
32 10XZZ 0.00000 0.00000 -0.77455 -0.44552 0.00000
33 10YZZ 0.00000 0.00000 0.44552 -0.77455 0.00000
34 10YYZ -0.05820 0.09565 0.00000 0.00000 0.01437
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.02401 -0.14316 0.00000 0.00000 0.00000
37 2S -16.83250 -7.84494 0.00000 0.00000 0.00000
38 3S -76.07434 -15.95393 0.00000 0.00000 0.00000
39 4S 2.73846 -2.35858 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -1.11082 -0.63894 0.00000
41 5PY 0.00000 0.00000 0.63894 -1.11082 0.00000
42 5PZ 0.10500 -0.16737 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 4.27193 2.45721 0.00000
44 6PY 0.00000 0.00000 -2.45721 4.27193 0.00000
45 6PZ 5.88817 1.62796 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -0.77719 -0.44704 0.00000
47 7PY 0.00000 0.00000 0.44704 -0.77719 0.00000
48 7PZ 21.21558 6.67221 0.00000 0.00000 0.00000
49 8XX 0.09085 -0.10764 0.00000 0.00000 -0.07668
50 8YY 0.09085 -0.10764 0.00000 0.00000 0.07668
51 8ZZ -0.15844 0.01753 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 -0.00002
53 8XZ 0.00000 0.00000 -0.00568 -0.00327 0.00000
54 8YZ 0.00000 0.00000 0.00327 -0.00568 0.00000
55 9XX -0.60436 -1.62653 0.00000 0.00000 0.50510
56 9YY -0.60436 -1.62653 0.00000 0.00000 -0.50510
57 9ZZ -3.23666 -2.36943 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00012
59 9XZ 0.00000 0.00000 0.04465 0.02568 0.00000
60 9YZ 0.00000 0.00000 -0.02568 0.04465 0.00000
61 10XXX 0.00000 0.00000 -1.67754 -0.96492 0.00000
62 10YYY 0.00000 0.00000 0.96492 -1.67754 0.00000
63 10ZZZ 0.03282 0.05702 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.75022 -0.43152 0.00000
65 10XXY 0.00000 0.00000 0.43152 -0.75022 0.00000
66 10XXZ -0.05820 0.09565 0.00000 0.00000 0.01437
67 10XZZ 0.00000 0.00000 -0.77455 -0.44552 0.00000
68 10YZZ 0.00000 0.00000 0.44552 -0.77455 0.00000
69 10YYZ -0.05820 0.09565 0.00000 0.00000 -0.01437
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 2.00061 2.15110 2.21746 2.21746 2.55786
1 1 H 1S 0.00000 0.00322 0.00000 0.00000 0.00000
2 2S 0.00000 -2.29810 0.00000 0.00000 0.00000
3 3S 0.00000 -1.74430 0.00000 0.00000 0.00000
4 4S 0.00000 0.45012 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.24166 0.25320 0.00000
6 5PY 0.00000 0.00000 0.25320 0.24166 0.00000
7 5PZ 0.00000 0.20814 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -1.93424 2.02655 0.00000
9 6PY 0.00000 0.00000 2.02655 1.93424 0.00000
10 6PZ 0.00000 0.01021 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -2.29267 2.40209 0.00000
12 7PY 0.00000 0.00000 2.40209 2.29267 0.00000
13 7PZ 0.00000 2.42993 0.00000 0.00000 0.00000
14 8XX 0.00002 0.08587 0.00000 0.00000 0.01678
15 8YY -0.00002 0.08587 0.00000 0.00000 -0.01678
16 8ZZ 0.00000 0.21467 0.00000 0.00000 0.00000
17 8XY -0.08855 0.00000 0.00000 0.00000 -0.00001
18 8XZ 0.00000 0.00000 -0.18609 0.19498 0.00000
19 8YZ 0.00000 0.00000 0.19498 0.18609 0.00000
20 9XX -0.00010 0.13133 0.00000 0.00000 1.56605
21 9YY 0.00010 0.13133 0.00000 0.00000 -1.56605
22 9ZZ 0.00000 2.92329 0.00000 0.00000 0.00000
23 9XY 0.58324 0.00000 0.00000 0.00000 -0.00112
24 9XZ 0.00000 0.00000 -1.95262 2.04581 0.00000
25 9YZ 0.00000 0.00000 2.04581 1.95262 0.00000
26 10XXX 0.00000 0.00000 -0.17093 0.17908 0.00000
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28 10ZZZ 0.00000 0.75554 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.07644 0.08009 0.00000
30 10XXY 0.00000 0.00000 0.08009 0.07644 0.00000
31 10XXZ 0.00000 0.13699 0.00000 0.00000 0.27165
32 10XZZ 0.00000 0.00000 -0.34833 0.36496 0.00000
33 10YZZ 0.00000 0.00000 0.36496 0.34833 0.00000
34 10YYZ 0.00000 0.13699 0.00000 0.00000 -0.27165
35 10XYZ -0.01659 0.00000 0.00000 0.00000 -0.00019
36 2 H 1S 0.00000 0.00322 0.00000 0.00000 0.00000
37 2S 0.00000 -2.29810 0.00000 0.00000 0.00000
38 3S 0.00000 -1.74430 0.00000 0.00000 0.00000
39 4S 0.00000 0.45012 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.24166 -0.25320 0.00000
41 5PY 0.00000 0.00000 -0.25320 -0.24166 0.00000
42 5PZ 0.00000 -0.20814 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 1.93424 -2.02655 0.00000
44 6PY 0.00000 0.00000 -2.02655 -1.93424 0.00000
45 6PZ 0.00000 -0.01021 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 2.29267 -2.40209 0.00000
47 7PY 0.00000 0.00000 -2.40209 -2.29267 0.00000
48 7PZ 0.00000 -2.42993 0.00000 0.00000 0.00000
49 8XX 0.00002 0.08587 0.00000 0.00000 -0.01678
50 8YY -0.00002 0.08587 0.00000 0.00000 0.01678
51 8ZZ 0.00000 0.21467 0.00000 0.00000 0.00000
52 8XY -0.08855 0.00000 0.00000 0.00000 0.00001
53 8XZ 0.00000 0.00000 -0.18609 0.19498 0.00000
54 8YZ 0.00000 0.00000 0.19498 0.18609 0.00000
55 9XX -0.00010 0.13133 0.00000 0.00000 -1.56605
56 9YY 0.00010 0.13133 0.00000 0.00000 1.56605
57 9ZZ 0.00000 2.92329 0.00000 0.00000 0.00000
58 9XY 0.58324 0.00000 0.00000 0.00000 0.00112
59 9XZ 0.00000 0.00000 -1.95262 2.04581 0.00000
60 9YZ 0.00000 0.00000 2.04581 1.95262 0.00000
61 10XXX 0.00000 0.00000 0.17093 -0.17908 0.00000
62 10YYY 0.00000 0.00000 -0.17908 -0.17093 0.00000
63 10ZZZ 0.00000 -0.75554 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.07644 -0.08009 0.00000
65 10XXY 0.00000 0.00000 -0.08009 -0.07644 0.00000
66 10XXZ 0.00000 -0.13699 0.00000 0.00000 0.27165
67 10XZZ 0.00000 0.00000 0.34833 -0.36496 0.00000
68 10YZZ 0.00000 0.00000 -0.36496 -0.34833 0.00000
69 10YYZ 0.00000 -0.13699 0.00000 0.00000 -0.27165
70 10XYZ 0.01659 0.00000 0.00000 0.00000 -0.00019
21 22 23 24 25
V V V V V
Eigenvalues -- 2.55786 2.62039 2.62039 2.77511 2.84568
1 1 H 1S 0.00000 0.00000 0.00000 -0.05863 -0.10589
2 2S 0.00000 0.00000 0.00000 42.28819 -0.31723
3 3S 0.00000 0.00000 0.00000 60.99702 3.00053
4 4S 0.00000 0.00000 0.00000 -1.40489 -0.45977
5 5PX 0.00000 -0.11722 -0.07240 0.00000 0.00000
6 5PY 0.00000 0.07240 -0.11722 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.14262 -0.19729
8 6PX 0.00000 -0.30266 -0.18695 0.00000 0.00000
9 6PY 0.00000 0.18695 -0.30266 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 17.47826 0.70463
11 7PX 0.00000 0.13839 0.08548 0.00000 0.00000
12 7PY 0.00000 -0.08548 0.13839 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 18.14424 0.99554
14 8XX 0.00001 0.00000 0.00000 -0.34227 -0.09872
15 8YY -0.00001 0.00000 0.00000 -0.34227 -0.09872
16 8ZZ 0.00000 0.00000 0.00000 0.51538 -0.29762
17 8XY 0.01937 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.08781 -0.05424 0.00000 0.00000
19 8YZ 0.00000 0.05424 -0.08781 0.00000 0.00000
20 9XX 0.00097 0.00000 0.00000 -0.17493 -1.43666
21 9YY -0.00097 0.00000 0.00000 -0.17493 -1.43666
22 9ZZ 0.00000 0.00000 0.00000 7.21861 -0.53902
23 9XY 1.80832 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 1.12099 0.69242 0.00000 0.00000
25 9YZ 0.00000 -0.69242 1.12099 0.00000 0.00000
26 10XXX 0.00000 -0.19633 -0.12127 0.00000 0.00000
27 10YYY 0.00000 0.12127 -0.19633 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 -0.39422 -0.44596
29 10XYY 0.00000 -0.08780 -0.05423 0.00000 0.00000
30 10XXY 0.00000 0.05423 -0.08780 0.00000 0.00000
31 10XXZ 0.00017 0.00000 0.00000 -0.42916 -0.11762
32 10XZZ 0.00000 0.16979 0.10487 0.00000 0.00000
33 10YZZ 0.00000 -0.10487 0.16979 0.00000 0.00000
34 10YYZ -0.00017 0.00000 0.00000 -0.42916 -0.11762
35 10XYZ 0.31368 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00000 0.05863 -0.10589
37 2S 0.00000 0.00000 0.00000 -42.28819 -0.31723
38 3S 0.00000 0.00000 0.00000 -60.99702 3.00053
39 4S 0.00000 0.00000 0.00000 1.40489 -0.45977
40 5PX 0.00000 -0.11722 -0.07240 0.00000 0.00000
41 5PY 0.00000 0.07240 -0.11722 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.14262 0.19729
43 6PX 0.00000 -0.30266 -0.18695 0.00000 0.00000
44 6PY 0.00000 0.18695 -0.30266 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 17.47826 -0.70463
46 7PX 0.00000 0.13839 0.08548 0.00000 0.00000
47 7PY 0.00000 -0.08548 0.13839 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 18.14424 -0.99554
49 8XX -0.00001 0.00000 0.00000 0.34227 -0.09872
50 8YY 0.00001 0.00000 0.00000 0.34227 -0.09872
51 8ZZ 0.00000 0.00000 0.00000 -0.51538 -0.29762
52 8XY -0.01937 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.08781 0.05424 0.00000 0.00000
54 8YZ 0.00000 -0.05424 0.08781 0.00000 0.00000
55 9XX -0.00097 0.00000 0.00000 0.17493 -1.43666
56 9YY 0.00097 0.00000 0.00000 0.17493 -1.43666
57 9ZZ 0.00000 0.00000 0.00000 -7.21861 -0.53902
58 9XY -1.80832 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 -1.12099 -0.69242 0.00000 0.00000
60 9YZ 0.00000 0.69242 -1.12099 0.00000 0.00000
61 10XXX 0.00000 -0.19633 -0.12127 0.00000 0.00000
62 10YYY 0.00000 0.12127 -0.19633 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 -0.39422 0.44596
64 10XYY 0.00000 -0.08780 -0.05423 0.00000 0.00000
65 10XXY 0.00000 0.05423 -0.08780 0.00000 0.00000
66 10XXZ 0.00017 0.00000 0.00000 -0.42916 0.11762
67 10XZZ 0.00000 0.16979 0.10487 0.00000 0.00000
68 10YZZ 0.00000 -0.10487 0.16979 0.00000 0.00000
69 10YYZ -0.00017 0.00000 0.00000 -0.42916 0.11762
70 10XYZ 0.31368 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 3.30705 3.77553 3.85514 3.85514 4.19105
1 1 H 1S 0.03218 0.04779 0.00000 0.00000 0.00000
2 2S 7.66925 -8.57035 0.00000 0.00000 0.00000
3 3S 6.85306 -0.61936 0.00000 0.00000 0.00000
4 4S 1.84587 0.15447 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -2.58283 2.41731 -2.39882
6 5PY 0.00000 0.00000 -2.41731 -2.58283 -0.08163
7 5PZ -0.11659 -4.13978 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 18.01483 -16.86035 7.44061
9 6PY 0.00000 0.00000 16.86035 18.01483 0.25318
10 6PZ 1.88086 18.74207 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 1.53656 -1.43809 -0.70775
12 7PY 0.00000 0.00000 1.43809 1.53656 -0.02408
13 7PZ 4.12364 1.91834 0.00000 0.00000 0.00000
14 8XX 0.22871 0.18545 0.00000 0.00000 0.00000
15 8YY 0.22871 0.18545 0.00000 0.00000 0.00000
16 8ZZ -0.04564 0.58545 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.60613 -0.56729 -0.01034
19 8YZ 0.00000 0.00000 0.56729 0.60613 -0.00035
20 9XX 2.30292 -0.42179 0.00000 0.00000 0.00000
21 9YY 2.30292 -0.42179 0.00000 0.00000 0.00000
22 9ZZ 3.34470 7.44066 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 4.59625 -4.30170 0.06861
25 9YZ 0.00000 0.00000 4.30170 4.59625 0.00233
26 10XXX 0.00000 0.00000 -4.17312 3.90568 -3.63013
27 10YYY 0.00000 0.00000 -3.90568 -4.17312 -0.12352
28 10ZZZ 0.35829 -4.70198 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -1.86627 1.74667 -1.62344
30 10XXY 0.00000 0.00000 -1.74667 -1.86627 -0.05524
31 10XXZ 0.33106 -2.57754 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -1.17956 1.10397 -1.61132
33 10YZZ 0.00000 0.00000 -1.10397 -1.17956 -0.05483
34 10YYZ 0.33106 -2.57754 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.03218 0.04779 0.00000 0.00000 0.00000
37 2S -7.66925 -8.57035 0.00000 0.00000 0.00000
38 3S -6.85306 -0.61936 0.00000 0.00000 0.00000
39 4S -1.84587 0.15447 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 2.58283 -2.41731 -2.39882
41 5PY 0.00000 0.00000 2.41731 2.58283 -0.08163
42 5PZ -0.11659 4.13978 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -18.01483 16.86035 7.44061
44 6PY 0.00000 0.00000 -16.86035 -18.01483 0.25318
45 6PZ 1.88086 -18.74207 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -1.53656 1.43809 -0.70775
47 7PY 0.00000 0.00000 -1.43809 -1.53656 -0.02408
48 7PZ 4.12364 -1.91834 0.00000 0.00000 0.00000
49 8XX -0.22871 0.18545 0.00000 0.00000 0.00000
50 8YY -0.22871 0.18545 0.00000 0.00000 0.00000
51 8ZZ 0.04564 0.58545 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.60613 -0.56729 0.01034
54 8YZ 0.00000 0.00000 0.56729 0.60613 0.00035
55 9XX -2.30292 -0.42179 0.00000 0.00000 0.00000
56 9YY -2.30292 -0.42179 0.00000 0.00000 0.00000
57 9ZZ -3.34470 7.44066 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 4.59625 -4.30170 -0.06861
60 9YZ 0.00000 0.00000 4.30170 4.59625 -0.00233
61 10XXX 0.00000 0.00000 4.17312 -3.90568 -3.63013
62 10YYY 0.00000 0.00000 3.90568 4.17312 -0.12352
63 10ZZZ 0.35829 4.70198 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 1.86627 -1.74667 -1.62344
65 10XXY 0.00000 0.00000 1.74667 1.86627 -0.05524
66 10XXZ 0.33106 2.57754 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 1.17956 -1.10397 -1.61132
68 10YZZ 0.00000 0.00000 1.10397 1.17956 -0.05483
69 10YYZ 0.33106 2.57754 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 4.19105 5.10302 5.62915 5.76597 5.76597
1 1 H 1S 0.00000 -0.13510 -0.00242 0.00000 0.00000
2 2S 0.00000 -3.38268 75.32861 0.00000 0.00000
3 3S 0.00000 1.44790 42.57383 0.00000 0.00000
4 4S 0.00000 -0.26609 -0.21306 0.00000 0.00000
5 5PX 0.08163 0.00000 0.00000 -5.59363 4.06164
6 5PY -2.39882 0.00000 0.00000 -4.06164 -5.59363
7 5PZ 0.00000 -5.27477 0.13191 0.00000 0.00000
8 6PX -0.25318 0.00000 0.00000 23.14028 -16.80259
9 6PY 7.44061 0.00000 0.00000 16.80259 23.14028
10 6PZ 0.00000 19.06473 34.57529 0.00000 0.00000
11 7PX 0.02408 0.00000 0.00000 -0.80776 0.58653
12 7PY -0.70775 0.00000 0.00000 -0.58653 -0.80776
13 7PZ 0.00000 -0.52379 13.86772 0.00000 0.00000
14 8XX 0.00000 -0.02760 -0.52959 0.00000 0.00000
15 8YY 0.00000 -0.02760 -0.52959 0.00000 0.00000
16 8ZZ 0.00000 0.00039 1.00330 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00035 0.00000 0.00000 0.37312 -0.27093
19 8YZ -0.01034 0.00000 0.00000 0.27093 0.37312
20 9XX 0.00000 -0.86095 0.77525 0.00000 0.00000
21 9YY 0.00000 -0.86095 0.77525 0.00000 0.00000
22 9ZZ 0.00000 2.63893 10.35201 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ -0.00233 0.00000 0.00000 2.69384 -1.95604
25 9YZ 0.06861 0.00000 0.00000 1.95604 2.69384
26 10XXX 0.12352 0.00000 0.00000 -8.16919 5.93180
27 10YYY -3.63013 0.00000 0.00000 -5.93180 -8.16919
28 10ZZZ 0.00000 -7.37164 -0.85133 0.00000 0.00000
29 10XYY 0.05524 0.00000 0.00000 -3.65337 2.65278
30 10XXY -1.62344 0.00000 0.00000 -2.65278 -3.65337
31 10XXZ 0.00000 -3.27264 -0.67546 0.00000 0.00000
32 10XZZ 0.05483 0.00000 0.00000 -3.46917 2.51903
33 10YZZ -1.61132 0.00000 0.00000 -2.51903 -3.46917
34 10YYZ 0.00000 -3.27264 -0.67546 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 -0.13510 0.00242 0.00000 0.00000
37 2S 0.00000 -3.38268 -75.32861 0.00000 0.00000
38 3S 0.00000 1.44790 -42.57383 0.00000 0.00000
39 4S 0.00000 -0.26609 0.21306 0.00000 0.00000
40 5PX 0.08163 0.00000 0.00000 5.59363 -4.06164
41 5PY -2.39882 0.00000 0.00000 4.06164 5.59363
42 5PZ 0.00000 5.27477 0.13191 0.00000 0.00000
43 6PX -0.25318 0.00000 0.00000 -23.14028 16.80259
44 6PY 7.44061 0.00000 0.00000 -16.80259 -23.14028
45 6PZ 0.00000 -19.06473 34.57529 0.00000 0.00000
46 7PX 0.02408 0.00000 0.00000 0.80776 -0.58653
47 7PY -0.70775 0.00000 0.00000 0.58653 0.80776
48 7PZ 0.00000 0.52379 13.86772 0.00000 0.00000
49 8XX 0.00000 -0.02760 0.52959 0.00000 0.00000
50 8YY 0.00000 -0.02760 0.52959 0.00000 0.00000
51 8ZZ 0.00000 0.00039 -1.00330 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ -0.00035 0.00000 0.00000 0.37312 -0.27093
54 8YZ 0.01034 0.00000 0.00000 0.27093 0.37312
55 9XX 0.00000 -0.86095 -0.77525 0.00000 0.00000
56 9YY 0.00000 -0.86095 -0.77525 0.00000 0.00000
57 9ZZ 0.00000 2.63893 -10.35201 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00233 0.00000 0.00000 2.69384 -1.95604
60 9YZ -0.06861 0.00000 0.00000 1.95604 2.69384
61 10XXX 0.12352 0.00000 0.00000 8.16919 -5.93180
62 10YYY -3.63013 0.00000 0.00000 5.93180 8.16919
63 10ZZZ 0.00000 7.37164 -0.85133 0.00000 0.00000
64 10XYY 0.05524 0.00000 0.00000 3.65337 -2.65278
65 10XXY -1.62344 0.00000 0.00000 2.65278 3.65337
66 10XXZ 0.00000 3.27264 -0.67546 0.00000 0.00000
67 10XZZ 0.05483 0.00000 0.00000 3.46917 -2.51903
68 10YZZ -1.61132 0.00000 0.00000 2.51903 3.46917
69 10YYZ 0.00000 3.27264 -0.67546 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 5.77710 5.77710 6.87087 6.87087 6.90575
1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8XX 0.00000 0.00000 -0.00003 0.19989 0.07476
15 8YY 0.00000 0.00000 0.00003 -0.19989 -0.07476
16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.23082 0.00003 -0.00001
18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 -0.00020 1.40417 -0.12563
21 9YY 0.00000 0.00000 0.00020 -1.40417 0.12563
22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 1.62140 0.00023 0.00002
24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 10XXX -0.44887 0.04431 0.00000 0.00000 0.00000
27 10YYY -0.04431 -0.44887 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 10XYY 0.60222 -0.05945 0.00000 0.00000 0.00000
30 10XXY 0.05945 0.60222 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 -0.00018 1.24853 0.56488
32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 0.00018 -1.24853 -0.56488
35 10XYZ 0.00000 0.00000 1.44168 0.00021 -0.00009
36 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
37 2S 0.00000 0.00000 0.00000 0.00000 0.00000
38 3S 0.00000 0.00000 0.00000 0.00000 0.00000
39 4S 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 8XX 0.00000 0.00000 0.00003 -0.19989 0.07476
50 8YY 0.00000 0.00000 -0.00003 0.19989 -0.07476
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 -0.23082 -0.00003 -0.00001
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00020 -1.40417 -0.12563
56 9YY 0.00000 0.00000 -0.00020 1.40417 0.12563
57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 -1.62140 -0.00023 0.00002
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 -0.44887 0.04431 0.00000 0.00000 0.00000
62 10YYY -0.04431 -0.44887 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 10XYY 0.60222 -0.05945 0.00000 0.00000 0.00000
65 10XXY 0.05945 0.60222 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 -0.00018 1.24853 -0.56488
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 0.00018 -1.24853 0.56488
70 10XYZ 0.00000 0.00000 1.44168 0.00021 0.00009
41 42 43 44 45
V V V V V
Eigenvalues -- 6.90575 6.99778 7.12084 7.12084 7.18143
1 1 H 1S 0.00000 -0.50482 0.00000 0.00000 0.00000
2 2S 0.00000 23.30423 0.00000 0.00000 0.00000
3 3S 0.00000 14.62853 0.00000 0.00000 0.00000
4 4S 0.00000 -1.36849 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.63216
6 5PY 0.00000 0.00000 0.00000 0.00000 0.30344
7 5PZ 0.00000 0.26337 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.16718
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.08025
10 6PZ 0.00000 13.24896 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.07886
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.03785
13 7PZ 0.00000 3.26873 0.00000 0.00000 0.00000
14 8XX 0.00001 -0.87162 0.00000 0.00000 0.00000
15 8YY -0.00001 -0.87162 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.76610 0.00000 0.00000 0.00000
17 8XY 0.08633 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 -0.35884
19 8YZ 0.00000 0.00000 0.00000 0.00000 0.17224
20 9XX -0.00002 -1.73398 0.00000 0.00000 0.00000
21 9YY 0.00002 -1.73398 0.00000 0.00000 0.00000
22 9ZZ 0.00000 1.50436 0.00000 0.00000 0.00000
23 9XY -0.14507 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00000 1.13776
25 9YZ 0.00000 0.00000 0.00000 0.00000 -0.54613
26 10XXX 0.00000 0.00000 0.28156 -0.77087 -0.88707
27 10YYY 0.00000 0.00000 -0.77087 -0.28156 0.42580
28 10ZZZ 0.00000 -1.42618 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.37775 1.03423 -0.39671
30 10XXY 0.00000 0.00000 1.03423 0.37775 0.19042
31 10XXZ 0.00008 -1.72339 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00000 1.15024
33 10YZZ 0.00000 0.00000 0.00000 0.00000 -0.55212
34 10YYZ -0.00008 -1.72339 0.00000 0.00000 0.00000
35 10XYZ 0.65227 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.50482 0.00000 0.00000 0.00000
37 2S 0.00000 -23.30423 0.00000 0.00000 0.00000
38 3S 0.00000 -14.62853 0.00000 0.00000 0.00000
39 4S 0.00000 1.36849 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 0.00000 -0.63216
41 5PY 0.00000 0.00000 0.00000 0.00000 0.30344
42 5PZ 0.00000 0.26337 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 0.00000 0.16718
44 6PY 0.00000 0.00000 0.00000 0.00000 -0.08025
45 6PZ 0.00000 13.24896 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 0.07886
47 7PY 0.00000 0.00000 0.00000 0.00000 -0.03785
48 7PZ 0.00000 3.26873 0.00000 0.00000 0.00000
49 8XX 0.00001 0.87162 0.00000 0.00000 0.00000
50 8YY -0.00001 0.87162 0.00000 0.00000 0.00000
51 8ZZ 0.00000 -0.76610 0.00000 0.00000 0.00000
52 8XY 0.08633 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.35884
54 8YZ 0.00000 0.00000 0.00000 0.00000 -0.17224
55 9XX -0.00002 1.73398 0.00000 0.00000 0.00000
56 9YY 0.00002 1.73398 0.00000 0.00000 0.00000
57 9ZZ 0.00000 -1.50436 0.00000 0.00000 0.00000
58 9XY -0.14507 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 -1.13776
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.54613
61 10XXX 0.00000 0.00000 -0.28156 0.77087 -0.88707
62 10YYY 0.00000 0.00000 0.77087 0.28156 0.42580
63 10ZZZ 0.00000 -1.42618 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.37775 -1.03423 -0.39671
65 10XXY 0.00000 0.00000 -1.03423 -0.37775 0.19042
66 10XXZ -0.00008 -1.72339 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000 1.15024
68 10YZZ 0.00000 0.00000 0.00000 0.00000 -0.55212
69 10YYZ 0.00008 -1.72339 0.00000 0.00000 0.00000
70 10XYZ -0.65227 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 7.18143 7.27560 7.45131 7.45131 7.89438
1 1 H 1S 0.00000 0.52600 0.00000 0.00000 0.00000
2 2S 0.00000 -7.77374 0.00000 0.00000 0.00000
3 3S 0.00000 -1.77695 0.00000 0.00000 0.00000
4 4S 0.00000 0.28815 0.00000 0.00000 0.00000
5 5PX -0.30344 0.00000 -2.13841 1.31407 0.00000
6 5PY -0.63216 0.00000 -1.31407 -2.13841 0.00000
7 5PZ 0.00000 -3.22351 0.00000 0.00000 0.00000
8 6PX 0.08025 0.00000 18.67370 -11.47512 0.00000
9 6PY 0.16718 0.00000 11.47512 18.67370 0.00000
10 6PZ 0.00000 13.63920 0.00000 0.00000 0.00000
11 7PX 0.03785 0.00000 1.43088 -0.87929 0.00000
12 7PY 0.07886 0.00000 0.87929 1.43088 0.00000
13 7PZ 0.00000 0.87315 0.00000 0.00000 0.00000
14 8XX 0.00000 0.38003 0.00000 0.00000 0.00008
15 8YY 0.00000 0.38003 0.00000 0.00000 -0.00008
16 8ZZ 0.00000 1.39797 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.81778
18 8XZ -0.17224 0.00000 1.15729 -0.71116 0.00000
19 8YZ -0.35884 0.00000 0.71116 1.15729 0.00000
20 9XX 0.00000 0.59843 0.00000 0.00000 -0.00003
21 9YY 0.00000 0.59843 0.00000 0.00000 0.00003
22 9ZZ 0.00000 5.79263 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 -0.31465
24 9XZ 0.54613 0.00000 4.55871 -2.80136 0.00000
25 9YZ 1.13776 0.00000 2.80136 4.55871 0.00000
26 10XXX -0.42580 0.00000 -4.88615 3.00257 0.00000
27 10YYY -0.88707 0.00000 -3.00257 -4.88615 0.00000
28 10ZZZ 0.00000 -2.41171 0.00000 0.00000 0.00000
29 10XYY -0.19042 0.00000 -2.18515 1.34279 0.00000
30 10XXY -0.39671 0.00000 -1.34279 -2.18515 0.00000
31 10XXZ 0.00000 -2.28223 0.00000 0.00000 -0.00004
32 10XZZ 0.55212 0.00000 -0.22760 0.13986 0.00000
33 10YZZ 1.15024 0.00000 -0.13986 -0.22760 0.00000
34 10YYZ 0.00000 -2.28223 0.00000 0.00000 0.00004
35 10XYZ 0.00000 0.00000 0.00000 0.00000 -0.37691
36 2 H 1S 0.00000 0.52600 0.00000 0.00000 0.00000
37 2S 0.00000 -7.77374 0.00000 0.00000 0.00000
38 3S 0.00000 -1.77695 0.00000 0.00000 0.00000
39 4S 0.00000 0.28815 0.00000 0.00000 0.00000
40 5PX -0.30344 0.00000 2.13841 -1.31407 0.00000
41 5PY -0.63216 0.00000 1.31407 2.13841 0.00000
42 5PZ 0.00000 3.22351 0.00000 0.00000 0.00000
43 6PX 0.08025 0.00000 -18.67370 11.47512 0.00000
44 6PY 0.16718 0.00000 -11.47512 -18.67370 0.00000
45 6PZ 0.00000 -13.63920 0.00000 0.00000 0.00000
46 7PX 0.03785 0.00000 -1.43088 0.87929 0.00000
47 7PY 0.07886 0.00000 -0.87929 -1.43088 0.00000
48 7PZ 0.00000 -0.87315 0.00000 0.00000 0.00000
49 8XX 0.00000 0.38003 0.00000 0.00000 0.00008
50 8YY 0.00000 0.38003 0.00000 0.00000 -0.00008
51 8ZZ 0.00000 1.39797 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.81778
53 8XZ 0.17224 0.00000 1.15729 -0.71116 0.00000
54 8YZ 0.35884 0.00000 0.71116 1.15729 0.00000
55 9XX 0.00000 0.59843 0.00000 0.00000 -0.00003
56 9YY 0.00000 0.59843 0.00000 0.00000 0.00003
57 9ZZ 0.00000 5.79263 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 -0.31465
59 9XZ -0.54613 0.00000 4.55871 -2.80136 0.00000
60 9YZ -1.13776 0.00000 2.80136 4.55871 0.00000
61 10XXX -0.42580 0.00000 4.88615 -3.00257 0.00000
62 10YYY -0.88707 0.00000 3.00257 4.88615 0.00000
63 10ZZZ 0.00000 2.41171 0.00000 0.00000 0.00000
64 10XYY -0.19042 0.00000 2.18515 -1.34279 0.00000
65 10XXY -0.39671 0.00000 1.34279 2.18515 0.00000
66 10XXZ 0.00000 2.28223 0.00000 0.00000 0.00004
67 10XZZ 0.55212 0.00000 0.22760 -0.13986 0.00000
68 10YZZ 1.15024 0.00000 0.13986 0.22760 0.00000
69 10YYZ 0.00000 2.28223 0.00000 0.00000 -0.00004
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.37691
51 52 53 54 55
V V V V V
Eigenvalues -- 7.89438 8.90171 8.93552 9.18249 9.18249
1 1 H 1S 0.00000 0.53775 -0.19164 0.00000 0.00000
2 2S 0.00000 2.47734 78.67519 0.00000 0.00000
3 3S 0.00000 -0.92380 10.96829 0.00000 0.00000
4 4S 0.00000 0.09708 0.26680 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -1.19732 0.02055
6 5PY 0.00000 0.00000 0.00000 -0.02055 -1.19732
7 5PZ 0.00000 1.07281 -2.88885 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 5.66383 -0.09723
9 6PY 0.00000 0.00000 0.00000 0.09723 5.66383
10 6PZ 0.00000 -4.44238 51.43875 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.39238 0.00674
12 7PY 0.00000 0.00000 0.00000 -0.00674 -0.39238
13 7PZ 0.00000 -1.17336 4.42794 0.00000 0.00000
14 8XX 0.70822 -0.46623 -0.70505 0.00000 0.00000
15 8YY -0.70822 -0.46623 -0.70505 0.00000 0.00000
16 8ZZ 0.00000 0.36142 2.59346 0.00000 0.00000
17 8XY -0.00009 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.27927 -0.00479
19 8YZ 0.00000 0.00000 0.00000 0.00479 0.27927
20 9XX -0.27250 0.80932 2.40364 0.00000 0.00000
21 9YY 0.27250 0.80932 2.40364 0.00000 0.00000
22 9ZZ 0.00000 -2.04470 9.58657 0.00000 0.00000
23 9XY 0.00004 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.14862 -0.00255
25 9YZ 0.00000 0.00000 0.00000 0.00255 0.14862
26 10XXX 0.00000 0.00000 0.00000 -3.38595 0.05812
27 10YYY 0.00000 0.00000 0.00000 -0.05812 -3.38595
28 10ZZZ 0.00000 0.48743 -9.19185 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -1.51424 0.02599
30 10XXY 0.00000 0.00000 0.00000 -0.02599 -1.51424
31 10XXZ -0.32642 0.72903 -2.97539 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.97861 0.01680
33 10YZZ 0.00000 0.00000 0.00000 -0.01680 -0.97861
34 10YYZ 0.32642 0.72903 -2.97539 0.00000 0.00000
35 10XYZ 0.00004 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.53775 0.19164 0.00000 0.00000
37 2S 0.00000 2.47734 -78.67519 0.00000 0.00000
38 3S 0.00000 -0.92380 -10.96829 0.00000 0.00000
39 4S 0.00000 0.09708 -0.26680 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -1.19732 0.02055
41 5PY 0.00000 0.00000 0.00000 -0.02055 -1.19732
42 5PZ 0.00000 -1.07281 -2.88885 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 5.66383 -0.09723
44 6PY 0.00000 0.00000 0.00000 0.09723 5.66383
45 6PZ 0.00000 4.44238 51.43875 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.39238 0.00674
47 7PY 0.00000 0.00000 0.00000 -0.00674 -0.39238
48 7PZ 0.00000 1.17336 4.42794 0.00000 0.00000
49 8XX 0.70822 -0.46623 0.70505 0.00000 0.00000
50 8YY -0.70822 -0.46623 0.70505 0.00000 0.00000
51 8ZZ 0.00000 0.36142 -2.59346 0.00000 0.00000
52 8XY -0.00009 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.27927 0.00479
54 8YZ 0.00000 0.00000 0.00000 -0.00479 -0.27927
55 9XX -0.27250 0.80932 -2.40364 0.00000 0.00000
56 9YY 0.27250 0.80932 -2.40364 0.00000 0.00000
57 9ZZ 0.00000 -2.04470 -9.58657 0.00000 0.00000
58 9XY 0.00004 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.14862 0.00255
60 9YZ 0.00000 0.00000 0.00000 -0.00255 -0.14862
61 10XXX 0.00000 0.00000 0.00000 -3.38595 0.05812
62 10YYY 0.00000 0.00000 0.00000 -0.05812 -3.38595
63 10ZZZ 0.00000 -0.48743 -9.19185 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -1.51424 0.02599
65 10XXY 0.00000 0.00000 0.00000 -0.02599 -1.51424
66 10XXZ 0.32642 -0.72903 -2.97539 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.97861 0.01680
68 10YZZ 0.00000 0.00000 0.00000 -0.01680 -0.97861
69 10YYZ -0.32642 -0.72903 -2.97539 0.00000 0.00000
70 10XYZ -0.00004 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 9.66165 10.15119 10.15119 10.77475 10.77475
1 1 H 1S -0.18684 0.00000 0.00000 0.00000 0.00000
2 2S -2.44577 0.00000 0.00000 0.00000 0.00000
3 3S 0.95782 0.00000 0.00000 0.00000 0.00000
4 4S -0.15138 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -3.05416 2.12494 -0.13265 -0.90255
6 5PY 0.00000 -2.12494 -3.05416 -0.90255 0.13265
7 5PZ -3.34575 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 14.03952 -9.76804 -0.19462 -1.32422
9 6PY 0.00000 9.76804 14.03952 -1.32422 0.19462
10 6PZ 15.30365 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.56672 0.39430 0.01576 0.10724
12 7PY 0.00000 -0.39430 -0.56672 0.10724 -0.01576
13 7PZ -0.04818 0.00000 0.00000 0.00000 0.00000
14 8XX 0.11642 0.00000 0.00000 0.00000 0.00000
15 8YY 0.11642 0.00000 0.00000 0.00000 0.00000
16 8ZZ -0.51109 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.32999 0.22959 0.09475 0.64469
19 8YZ 0.00000 -0.22959 -0.32999 0.64469 -0.09475
20 9XX -0.72765 0.00000 0.00000 0.00000 0.00000
21 9YY -0.72765 0.00000 0.00000 0.00000 0.00000
22 9ZZ 2.26262 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 1.19288 -0.82995 0.06921 0.47094
25 9YZ 0.00000 0.82995 1.19288 0.47094 -0.06921
26 10XXX 0.00000 -6.09547 4.24094 0.03804 0.25883
27 10YYY 0.00000 -4.24094 -6.09547 0.25883 -0.03804
28 10ZZZ -6.04072 0.00000 0.00000 0.00000 0.00000
29 10XYY 0.00000 -2.72597 1.89661 0.01701 0.11575
30 10XXY 0.00000 -1.89661 -2.72597 0.11575 -0.01701
31 10XXZ -3.11854 0.00000 0.00000 0.00000 0.00000
32 10XZZ 0.00000 -2.50843 1.74525 0.23738 1.61517
33 10YZZ 0.00000 -1.74525 -2.50843 1.61517 -0.23738
34 10YYZ -3.11854 0.00000 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.18684 0.00000 0.00000 0.00000 0.00000
37 2S -2.44577 0.00000 0.00000 0.00000 0.00000
38 3S 0.95782 0.00000 0.00000 0.00000 0.00000
39 4S -0.15138 0.00000 0.00000 0.00000 0.00000
40 5PX 0.00000 3.05416 -2.12494 -0.13265 -0.90255
41 5PY 0.00000 2.12494 3.05416 -0.90255 0.13265
42 5PZ 3.34575 0.00000 0.00000 0.00000 0.00000
43 6PX 0.00000 -14.03952 9.76804 -0.19462 -1.32422
44 6PY 0.00000 -9.76804 -14.03952 -1.32422 0.19462
45 6PZ -15.30365 0.00000 0.00000 0.00000 0.00000
46 7PX 0.00000 0.56672 -0.39430 0.01576 0.10724
47 7PY 0.00000 0.39430 0.56672 0.10724 -0.01576
48 7PZ 0.04818 0.00000 0.00000 0.00000 0.00000
49 8XX 0.11642 0.00000 0.00000 0.00000 0.00000
50 8YY 0.11642 0.00000 0.00000 0.00000 0.00000
51 8ZZ -0.51109 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 -0.32999 0.22959 -0.09475 -0.64469
54 8YZ 0.00000 -0.22959 -0.32999 -0.64469 0.09475
55 9XX -0.72765 0.00000 0.00000 0.00000 0.00000
56 9YY -0.72765 0.00000 0.00000 0.00000 0.00000
57 9ZZ 2.26262 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 1.19288 -0.82995 -0.06921 -0.47094
60 9YZ 0.00000 0.82995 1.19288 -0.47094 0.06921
61 10XXX 0.00000 6.09547 -4.24094 0.03804 0.25883
62 10YYY 0.00000 4.24094 6.09547 0.25883 -0.03804
63 10ZZZ 6.04072 0.00000 0.00000 0.00000 0.00000
64 10XYY 0.00000 2.72597 -1.89661 0.01701 0.11575
65 10XXY 0.00000 1.89661 2.72597 0.11575 -0.01701
66 10XXZ 3.11854 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 2.50843 -1.74525 0.23738 1.61517
68 10YZZ 0.00000 1.74525 2.50843 1.61517 -0.23738
69 10YYZ 3.11854 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
V V V V V
Eigenvalues -- 11.30542 11.38525 11.38525 13.63026 13.85133
1 1 H 1S -0.00230 0.00000 0.00000 -0.42496 -0.64815
2 2S 19.58493 0.00000 0.00000 51.59664 7.93554
3 3S 20.16492 0.00000 0.00000 15.29157 2.05477
4 4S -0.33097 0.00000 0.00000 -0.96099 -0.28891
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 3.43053 0.00000 0.00000 0.96383 0.37675
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -4.83479 0.00000 0.00000 26.64333 -2.68996
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 6.03254 0.00000 0.00000 4.00556 -0.26556
14 8XX -0.62506 1.43030 -0.32099 -2.65316 -1.59622
15 8YY -0.62506 -1.43030 0.32099 -2.65316 -1.59622
16 8ZZ 0.67850 0.00000 0.00000 0.70349 -3.32092
17 8XY 0.00000 0.37064 1.65157 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 9XX -1.57568 0.56842 -0.12756 -1.30836 -1.40344
21 9YY -1.57568 -0.56842 0.12756 -1.30836 -1.40344
22 9ZZ 1.12852 0.00000 0.00000 3.57299 -2.91600
23 9XY 0.00000 0.14730 0.65635 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
28 10ZZZ 7.25550 0.00000 0.00000 -3.20680 -0.56239
29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
31 10XXZ 2.71700 1.16379 -0.26117 -1.78962 0.35939
32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10YYZ 2.71700 -1.16379 0.26117 -1.78962 0.35939
35 10XYZ 0.00000 0.30158 1.34382 0.00000 0.00000
36 2 H 1S 0.00230 0.00000 0.00000 0.42496 -0.64815
37 2S -19.58493 0.00000 0.00000 -51.59664 7.93554
38 3S -20.16492 0.00000 0.00000 -15.29157 2.05477
39 4S 0.33097 0.00000 0.00000 0.96099 -0.28891
40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PZ 3.43053 0.00000 0.00000 0.96383 -0.37675
43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 6PZ -4.83479 0.00000 0.00000 26.64333 2.68996
46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ 6.03254 0.00000 0.00000 4.00556 0.26556
49 8XX 0.62506 -1.43030 0.32099 2.65316 -1.59622
50 8YY 0.62506 1.43030 -0.32099 2.65316 -1.59622
51 8ZZ -0.67850 0.00000 0.00000 -0.70349 -3.32092
52 8XY 0.00000 -0.37064 -1.65157 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 1.57568 -0.56842 0.12756 1.30836 -1.40344
56 9YY 1.57568 0.56842 -0.12756 1.30836 -1.40344
57 9ZZ -1.12852 0.00000 0.00000 -3.57299 -2.91600
58 9XY 0.00000 -0.14730 -0.65635 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 7.25550 0.00000 0.00000 -3.20680 0.56239
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 2.71700 1.16379 -0.26117 -1.78962 -0.35939
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 2.71700 -1.16379 0.26117 -1.78962 -0.35939
70 10XYZ 0.00000 0.30158 1.34382 0.00000 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 15.22384 15.22384 18.34049 27.56148 34.44248
1 1 H 1S 0.00000 0.00000 0.59275 -5.15709 -6.19479
2 2S 0.00000 0.00000 127.46091 9.16798 7.91313
3 3S 0.00000 0.00000 13.53773 2.69167 0.32846
4 4S 0.00000 0.00000 1.94360 -0.31872 -1.06483
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6 5PY 2.63176 2.13274 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -21.99166 0.67341 -2.61617
8 6PX -2.20376 2.71940 0.00000 0.00000 0.00000
9 6PY 2.71940 2.20376 0.00000 0.00000 0.00000
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11 7PX -0.74033 0.91355 0.00000 0.00000 0.00000
12 7PY 0.91355 0.74033 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 8.03807 1.04616 -1.23388
14 8XX 0.00000 0.00000 -1.16080 -3.30607 -3.02390
15 8YY 0.00000 0.00000 -1.16080 -3.30607 -3.02390
16 8ZZ 0.00000 0.00000 1.59608 -1.77773 -4.88186
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -2.22592 2.74675 0.00000 0.00000 0.00000
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23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
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25 9YZ 1.67312 1.35587 0.00000 0.00000 0.00000
26 10XXX -0.35908 0.44310 0.00000 0.00000 0.00000
27 10YYY 0.44310 0.35908 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 -33.28015 2.21998 -0.43591
29 10XYY -0.16059 0.19816 0.00000 0.00000 0.00000
30 10XXY 0.19816 0.16059 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 -15.92514 0.34066 0.28529
32 10XZZ -1.32574 1.63594 0.00000 0.00000 0.00000
33 10YZZ 1.63594 1.32574 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 -15.92514 0.34066 0.28529
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 -0.59275 -5.15709 6.19479
37 2S 0.00000 0.00000-127.46091 9.16798 -7.91313
38 3S 0.00000 0.00000 -13.53773 2.69167 -0.32846
39 4S 0.00000 0.00000 -1.94360 -0.31872 1.06483
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41 5PY -2.63176 -2.13274 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 -21.99166 -0.67341 -2.61617
43 6PX 2.20376 -2.71940 0.00000 0.00000 0.00000
44 6PY -2.71940 -2.20376 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 124.26635 1.04449 -0.85072
46 7PX 0.74033 -0.91355 0.00000 0.00000 0.00000
47 7PY -0.91355 -0.74033 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 8.03807 -1.04616 -1.23388
49 8XX 0.00000 0.00000 1.16080 -3.30607 3.02390
50 8YY 0.00000 0.00000 1.16080 -3.30607 3.02390
51 8ZZ 0.00000 0.00000 -1.59608 -1.77773 4.88186
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ -2.22592 2.74675 0.00000 0.00000 0.00000
54 8YZ 2.74675 2.22592 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 -10.40255 -2.40812 2.57720
56 9YY 0.00000 0.00000 -10.40255 -2.40812 2.57720
57 9ZZ 0.00000 0.00000 -25.06233 -0.86430 2.98149
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -1.35587 1.67312 0.00000 0.00000 0.00000
60 9YZ 1.67312 1.35587 0.00000 0.00000 0.00000
61 10XXX 0.35908 -0.44310 0.00000 0.00000 0.00000
62 10YYY -0.44310 -0.35908 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 -33.28015 -2.21998 -0.43591
64 10XYY 0.16059 -0.19816 0.00000 0.00000 0.00000
65 10XXY -0.19816 -0.16059 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 -15.92514 -0.34066 0.28529
67 10XZZ 1.32574 -1.63594 0.00000 0.00000 0.00000
68 10YZZ -1.63594 -1.32574 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 -15.92514 -0.34066 0.28529
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 H 1S 0.01620
2 2S 0.03703 0.08465
3 3S 0.04276 0.09773 0.11283
4 4S 0.01133 0.02589 0.02989 0.00792
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10 6PZ -0.00206 -0.00472 -0.00545 -0.00144 0.00000
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13 7PZ 0.00185 0.00424 0.00489 0.00130 0.00000
14 8XX 0.00014 0.00033 0.00038 0.00010 0.00000
15 8YY 0.00014 0.00033 0.00038 0.00010 0.00000
16 8ZZ 0.00066 0.00152 0.00175 0.00046 0.00000
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70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PX 0.00000
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31 10XXZ 0.00002
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37 2S 0.00131 0.00000 0.00000 0.00131 0.00000
38 3S 0.00151 0.00000 0.00000 0.00151 0.00000
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50 8YY 0.00001 0.00000 0.00000 0.00001 0.00000
51 8ZZ 0.00002 0.00000 0.00000 0.00002 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00002 0.00000 0.00000 0.00002 0.00000
56 9YY 0.00002 0.00000 0.00000 0.00002 0.00000
57 9ZZ -0.00003 0.00000 0.00000 -0.00003 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
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63 10ZZZ -0.00004 0.00000 0.00000 -0.00004 0.00000
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68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ -0.00002 0.00000 0.00000 -0.00002 0.00000
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36 2 H 1S 0.01620
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38 3S 0.04276 0.09773 0.11283
39 4S 0.01133 0.02589 0.02989 0.00792
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41 5PY 0.00000
42 5PZ 0.00000 0.00035
43 6PX 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000
45 6PZ 0.00000 -0.00031 0.00000 0.00000 0.00026
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47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00027 0.00000 0.00000 -0.00024
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50 8YY 0.00000 -0.00002 0.00000 0.00000 0.00002
51 8ZZ 0.00000 -0.00010 0.00000 0.00000 0.00008
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 -0.00007 0.00000 0.00000 0.00006
56 9YY 0.00000 -0.00007 0.00000 0.00000 0.00006
57 9ZZ 0.00000 0.00013 0.00000 0.00000 -0.00011
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 0.00019 0.00000 0.00000 -0.00016
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46 47 48 49 50
46 7PX 0.00000
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48 7PZ 0.00000 0.00000 0.00021
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52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 -0.00005 0.00000 0.00000
56 9YY 0.00000 0.00000 -0.00005 0.00000 0.00000
57 9ZZ 0.00000 0.00000 0.00010 -0.00001 -0.00001
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
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61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
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70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 8ZZ 0.00003
52 8XY 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00002 0.00000 0.00000 0.00000 0.00001
56 9YY 0.00002 0.00000 0.00000 0.00000 0.00001
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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 -0.00005 0.00000 0.00000 0.00000 -0.00003
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 -0.00002 0.00000 0.00000 0.00000 -0.00002
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 -0.00002 0.00000 0.00000 0.00000 -0.00002
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 9YY 0.00001
57 9ZZ -0.00002 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 -0.00003 0.00007 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 -0.00002 0.00003 0.00000 0.00000 0.00000
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68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ -0.00002 0.00003 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 0.00004 0.00000 0.00000
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66 10XXZ 0.00002
67 10XZZ 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000
69 10YYZ 0.00002 0.00000 0.00000 0.00002
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 H 1S 0.01620
2 2S 0.02638 0.08465
3 3S 0.01641 0.07788 0.11283
4 4S 0.00213 0.01213 0.02448 0.00792
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8XX 0.00006 0.00023 0.00019 0.00003 0.00000
15 8YY 0.00006 0.00023 0.00019 0.00003 0.00000
16 8ZZ 0.00029 0.00107 0.00090 0.00013 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 9XX 0.00006 0.00053 0.00083 0.00016 0.00000
21 9YY 0.00006 0.00053 0.00083 0.00016 0.00000
22 9ZZ -0.00012 -0.00104 -0.00164 -0.00033 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00388 0.01500 0.01327 0.00197 0.00000
37 2S 0.01500 0.05929 0.06543 0.01129 0.00000
38 3S 0.01327 0.06543 0.10055 0.02306 0.00000
39 4S 0.00197 0.01129 0.02306 0.00760 0.00000
40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00116 0.00195 0.00070 0.00004 0.00000
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47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00056 0.00218 0.00207 0.00023 0.00000
49 8XX 0.00002 0.00014 0.00016 0.00003 0.00000
50 8YY 0.00002 0.00014 0.00016 0.00003 0.00000
51 8ZZ 0.00042 0.00090 0.00077 0.00012 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00004 0.00038 0.00070 0.00015 0.00000
56 9YY 0.00004 0.00038 0.00070 0.00015 0.00000
57 9ZZ -0.00040 -0.00134 -0.00157 -0.00031 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
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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 0.00079 0.00162 0.00079 0.00005 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 0.00012 0.00047 0.00026 0.00002 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 0.00012 0.00047 0.00026 0.00002 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.00035
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.00023 0.00000 0.00000 0.00026
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00009 0.00000 0.00000 -0.00017
14 8XX 0.00000 0.00000 0.00000 0.00000 0.00000
15 8YY 0.00000 0.00000 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 0.00000 0.00000 0.00000
21 9YY 0.00000 0.00000 0.00000 0.00000 0.00000
22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00010 0.00000 0.00000 -0.00014
29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00003 0.00000 0.00000 -0.00005
32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00003 0.00000 0.00000 -0.00005
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00116 0.00000 0.00000 -0.00113
37 2S 0.00000 0.00195 0.00000 0.00000 -0.00276
38 3S 0.00000 0.00070 0.00000 0.00000 -0.00145
39 4S 0.00000 0.00004 0.00000 0.00000 -0.00010
40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00013 0.00000 0.00000 -0.00001
43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 6PZ 0.00000 -0.00001 0.00000 0.00000 -0.00005
46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00000 -0.00004 0.00000 0.00000 0.00009
49 8XX 0.00000 0.00001 0.00000 0.00000 -0.00001
50 8YY 0.00000 0.00001 0.00000 0.00000 -0.00001
51 8ZZ 0.00000 0.00003 0.00000 0.00000 -0.00003
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00001 0.00000 0.00000 -0.00002
56 9YY 0.00000 0.00001 0.00000 0.00000 -0.00002
57 9ZZ 0.00000 0.00003 0.00000 0.00000 -0.00002
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 -0.00003 0.00000 0.00000 0.00004
64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
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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): <R**2>= 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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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
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(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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 4 1.322808
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(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
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(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.
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(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
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
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(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
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(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
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(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
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(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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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
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(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
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(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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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
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(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
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(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
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(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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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
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(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
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(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
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(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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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
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(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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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
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(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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 46 5.291233
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(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
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(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.
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(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
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(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
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(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
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(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
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(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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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
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(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
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(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.
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(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
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(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.
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(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
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(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
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(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
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(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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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
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(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
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(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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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
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(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
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(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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <AA,BB:AA,BB> 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> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
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>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
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>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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 <S**2>=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.
9784354,-0.9701626,-0.9621539,-0.9544088,-0.9469248,-0.9396987,-0.9327
259,-0.9260012,-0.9195186,-0.9132719,-0.9072544,-0.9014593,-0.8958798,
-0.8905088,-0.8853396,-0.8803652,-0.8755791,-0.8709745,-0.8665449,-0.8
622841,-0.8581858,-0.854244,-0.8504527,-0.8468061,-0.8432988,-0.839925
2,-0.8366802,-0.8335586,-0.8305556,-0.8276665,-0.8248868,-0.822212,-0.
819638,-0.8171608,-0.8147765,-0.8124814,-0.8102719,-0.8081445,-0.80609
6,-0.8041232,-0.8022229,-0.8003924,-0.7986287,-0.7969292,-0.7952913,-0
.7937124,-0.7921902,-0.7907224\MP2=-1.0976181,-1.1293007,-1.1490912,-1
.160429,-1.1656863,-1.1665334,-1.1641715,-1.1594786,-1.1531047,-1.1455
361,-1.1371397,-1.1281942,-1.1189121,-1.1094561,-1.0999514,-1.0904944,
-1.0811593,-1.0720029,-1.0630683,-1.0543882,-1.0459865,-1.0378807,-1.0
300829,-1.0226013,-1.0154405,-1.0086029,-1.0020885,-0.9958958,-0.99002
21,-0.9844634,-0.979215,-0.9742717,-0.9696275,-0.9652762,-0.9612113,-0
.9574261,-0.9539133,-0.9506657,-0.947676,-0.9449368,-0.9424407,-0.9401
806,-0.9381491,-0.9363393,-0.9347441,-0.9333569,-0.9321708,-0.9311794,
-0.9303762,-0.9297548,-0.929309,-0.9290328,-0.9289202,-0.9289652,-0.92
91621,-0.9295053,-0.9299892,-0.9306083,-0.9313572,-0.9322307,-0.933223
8,-0.9343312,-0.9355481,-0.9368697,-0.9382912,-0.939808,-0.9414156,-0.
9431097,-0.9448859,-0.94674,-0.9486681\MP3=-1.1020751,-1.1338522,-1.15
37568,-1.1652281,-1.1706384,-1.171659,-1.1694915,-1.1650143,-1.158878,
-1.1515698,-1.1434575,-1.1348207,-1.1258727,-1.1167775,-1.1076614,-1.0
986218,-1.089734,-1.0810562,-1.0726327,-1.0644973,-1.0566754,-1.049185
8,-1.042042,-1.0352536,-1.0288268,-1.0227652,-1.0170703,-1.0117421,-1.
006779,-1.0021784,-0.9979367,-0.9940498,-0.990513,-0.9873211,-0.984468
4,-0.9819489,-0.9797563,-0.977884,-0.9763251,-0.9750727,-0.9741199,-0.
9734596,-0.9730848,-0.9729886,-0.973164,-0.9736042,-0.9743022,-0.97525
12,-0.9764444,-0.977875,-0.9795362,-0.9814212,-0.9835232,-0.9858355,-0
.9883512,-0.9910637,-0.993966,-0.9970515,-1.0003134,-1.0037449,-1.0073
394,-1.0110902,-1.0149907,-1.0190342,-1.0232145,-1.0275248,-1.0319591,
-1.0365109,-1.0411741,-1.0459426,-1.0508105\RMSD=2.979e-09,1.060e-09,5
.578e-10,4.216e-09,4.029e-09,3.701e-09,3.279e-09,2.852e-09,2.498e-09,2
.234e-09,2.029e-09,1.849e-09,1.677e-09,1.516e-09,1.378e-09,1.276e-09,1
.217e-09,1.195e-09,1.195e-09,1.204e-09,1.211e-09,1.209e-09,1.197e-09,1
.177e-09,1.153e-09,1.131e-09,1.114e-09,1.103e-09,1.095e-09,1.084e-09,1
.065e-09,1.034e-09,9.890e-10,9.331e-10,8.730e-10,8.155e-10,7.654e-10,7
.246e-10,9.394e-09,8.628e-09,7.973e-09,7.440e-09,7.028e-09,6.730e-09,6
.539e-09,6.443e-09,6.430e-09,6.485e-09,6.588e-09,6.716e-09,6.843e-09,6
.943e-09,6.987e-09,6.954e-09,6.827e-09,6.599e-09,6.277e-09,5.880e-09,5
.438e-09,4.997e-09,5.318e-09,2.646e-09,3.923e-09,3.720e-09,7.025e-09,2
.156e-09,3.165e-09,3.165e-09,1.890e-09,2.623e-09,2.663e-09\PG=D*H [C*(
H1.H1)]\\@
YOU CAN LEAD A BOY TO COLLEGE....
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.
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