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Entering Gaussian System, Link 0=g09
Input=h2_scan_uhf_cam_b3lyp.com
Output=h2_scan_uhf_cam_b3lyp.log
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-7164.inp" -scrdir="./"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7165.
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
23-Feb-2021
******************************************
----------------------------------------------------------------------
#P CAM-B3LYP UHF/cc-pvqz TDA=(NStates=15,Singlets) 6D 10F guess=mix po
p=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=2,16=1,25=1,30=1,74=-40,116=2/1,2,8,3;
4/13=-1/1;
5/5=2,38=5/2;
8/6=1,10=1,108=15/1;
9/41=15,42=1,48=1/14;
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=2,16=1,25=1,30=1,74=-40,116=2/1,2,8,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
8/6=1,10=1,108=15/1;
9/41=15,42=1,48=1,49=4/14;
1/60=1/8(-6);
99/9=1/99;
Leave Link 1 at Tue Feb 23 09:56:00 2021, 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 Tue Feb 23 09:56:00 2021, MaxMem= 33554432 cpu: 0.0
(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 Tue Feb 23 09:56:00 2021, 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 Tue Feb 23 09:56:00 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 09:56:01 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 09:56:01 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:56:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:56:02 2021, 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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.836605789062730
JPrj=0 DoOrth=F DoCkMO=T.
Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 1 Coef= 7.07106781D-01 7.07106781D-01
Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 1 Coef= -7.07106781D-01 7.07106781D-01
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 1.0000 S= 0.6180
Leave Link 401 at Tue Feb 23 09:56:02 2021, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338512.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.489079165481894
DIIS: error= 1.13D-01 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.489079165481894 IErMin= 1 ErrMin= 1.13D-01
ErrMax= 1.13D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-01 BMatP= 6.14D-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= 0.200 Goal= None Shift= 0.000
Gap= 0.200 Goal= None Shift= 0.000
GapD= 0.200 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=3.87D-01 MaxDP=8.56D+00 OVMax= 6.12D-01
Cycle 2 Pass 0 IDiag 1:
E=-0.637271787440116 Delta-E= -0.148192621958 Rises=F Damp=T
DIIS: error= 8.02D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.637271787440116 IErMin= 2 ErrMin= 8.02D-02
ErrMax= 8.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-01 BMatP= 6.14D-01
IDIUse=3 WtCom= 1.98D-01 WtEn= 8.02D-01
Coeff-Com: -0.226D+01 0.326D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.446D+00 0.145D+01
Gap= 0.730 Goal= None Shift= 0.000
Gap= 0.730 Goal= None Shift= 0.000
RMSDP=2.92D-01 MaxDP=6.47D+00 DE=-1.48D-01 OVMax= 4.44D-02
Cycle 3 Pass 0 IDiag 1:
E= -1.07656810675049 Delta-E= -0.439296319310 Rises=F Damp=F
DIIS: error= 3.77D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.07656810675049 IErMin= 3 ErrMin= 3.77D-02
ErrMax= 3.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-02 BMatP= 3.13D-01
IDIUse=3 WtCom= 6.23D-01 WtEn= 3.77D-01
Coeff-Com: -0.237D+01 0.342D+01-0.502D-01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.148D+01 0.213D+01 0.346D+00
Gap= 0.651 Goal= None Shift= 0.000
Gap= 0.651 Goal= None Shift= 0.000
RMSDP=3.44D-03 MaxDP=6.94D-02 DE=-4.39D-01 OVMax= 7.64D-02
Cycle 4 Pass 0 IDiag 1:
E= -1.09594325830725 Delta-E= -0.019375151557 Rises=F Damp=F
DIIS: error= 1.31D-02 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.09594325830725 IErMin= 4 ErrMin= 1.31D-02
ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-03 BMatP= 4.64D-02
IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01
Coeff-Com: 0.335D+00-0.545D+00-0.180D+00 0.139D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.291D+00-0.474D+00-0.156D+00 0.134D+01
Gap= 0.672 Goal= None Shift= 0.000
Gap= 0.672 Goal= None Shift= 0.000
RMSDP=1.93D-03 MaxDP=3.73D-02 DE=-1.94D-02 OVMax= 6.01D-02
Cycle 5 Pass 0 IDiag 1:
E= -1.10006021706265 Delta-E= -0.004116958755 Rises=F Damp=F
DIIS: error= 4.63D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1.10006021706265 IErMin= 5 ErrMin= 4.63D-03
ErrMax= 4.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-04 BMatP= 5.10D-03
IDIUse=3 WtCom= 9.54D-01 WtEn= 4.63D-02
Coeff-Com: 0.193D+00-0.279D+00 0.275D+00-0.445D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.184D+00-0.266D+00 0.262D+00-0.424D+00 0.124D+01
Gap= 0.681 Goal= None Shift= 0.000
Gap= 0.681 Goal= None Shift= 0.000
RMSDP=2.06D-04 MaxDP=7.61D-03 DE=-4.12D-03 OVMax= 1.22D-02
Cycle 6 Pass 0 IDiag 1:
E= -1.10037022865960 Delta-E= -0.000310011597 Rises=F Damp=F
DIIS: error= 1.09D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1.10037022865960 IErMin= 6 ErrMin= 1.09D-03
ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-05 BMatP= 7.67D-04
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02
Coeff-Com: -0.218D-01 0.343D-01-0.719D-01 0.171D+00-0.621D+00 0.151D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.215D-01 0.339D-01-0.711D-01 0.169D+00-0.614D+00 0.150D+01
Gap= 0.680 Goal= None Shift= 0.000
Gap= 0.680 Goal= None Shift= 0.000
RMSDP=1.25D-04 MaxDP=2.27D-03 DE=-3.10D-04 OVMax= 3.67D-03
Cycle 7 Pass 0 IDiag 1:
E= -1.10039024809051 Delta-E= -0.000020019431 Rises=F Damp=F
DIIS: error= 2.63D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1.10039024809051 IErMin= 7 ErrMin= 2.63D-04
ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 5.26D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03
Coeff-Com: -0.421D-03 0.754D-03 0.258D-02-0.195D-01 0.850D-01-0.141D+00
Coeff-Com: 0.107D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: -0.420D-03 0.752D-03 0.257D-02-0.194D-01 0.848D-01-0.141D+00
Coeff: 0.107D+01
Gap= 0.680 Goal= None Shift= 0.000
Gap= 0.680 Goal= None Shift= 0.000
RMSDP=1.68D-05 MaxDP=4.75D-04 DE=-2.00D-05 OVMax= 5.00D-04
Cycle 8 Pass 0 IDiag 1:
E= -1.10039083192496 Delta-E= -0.000000583834 Rises=F Damp=F
DIIS: error= 6.61D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1.10039083192496 IErMin= 8 ErrMin= 6.61D-06
ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.76D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.344D-04-0.485D-04 0.183D-04 0.674D-03-0.379D-02 0.688D-02
Coeff-Com: -0.850D-01 0.108D+01
Coeff: 0.344D-04-0.485D-04 0.183D-04 0.674D-03-0.379D-02 0.688D-02
Coeff: -0.850D-01 0.108D+01
Gap= 0.680 Goal= None Shift= 0.000
Gap= 0.680 Goal= None Shift= 0.000
RMSDP=5.95D-07 MaxDP=1.63D-05 DE=-5.84D-07 OVMax= 1.59D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 9 Pass 1 IDiag 1:
E= -1.10038459590447 Delta-E= 0.000006236020 Rises=F Damp=F
DIIS: error= 2.64D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10038459590447 IErMin= 1 ErrMin= 2.64D-05
ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 2.91D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.680 Goal= None Shift= 0.000
Gap= 0.680 Goal= None Shift= 0.000
RMSDP=5.95D-07 MaxDP=1.63D-05 DE= 6.24D-06 OVMax= 1.15D-05
Cycle 10 Pass 1 IDiag 1:
E= -1.10038459744077 Delta-E= -0.000000001536 Rises=F Damp=F
DIIS: error= 1.00D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10038459744077 IErMin= 2 ErrMin= 1.00D-06
ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-11 BMatP= 2.91D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.321D-01 0.103D+01
Coeff: -0.321D-01 0.103D+01
Gap= 0.680 Goal= None Shift= 0.000
Gap= 0.680 Goal= None Shift= 0.000
RMSDP=2.31D-07 MaxDP=3.13D-06 DE=-1.54D-09 OVMax= 1.09D-06
Cycle 11 Pass 1 IDiag 1:
E= -1.10038459744518 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 6.10D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.10038459744518 IErMin= 3 ErrMin= 6.10D-08
ErrMax= 6.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-13 BMatP= 4.27D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.220D-02 0.437D-01 0.958D+00
Coeff: -0.220D-02 0.437D-01 0.958D+00
Gap= 0.680 Goal= None Shift= 0.000
Gap= 0.680 Goal= None Shift= 0.000
RMSDP=5.28D-09 MaxDP=7.11D-08 DE=-4.41D-12 OVMax= 1.13D-07
SCF Done: E(UCAM-B3LYP) = -1.10038459745 A.U. after 11 cycles
NFock= 11 Conv=0.53D-08 -V/T= 1.7587
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.450339859882D+00 PE=-4.324611465227D+00 EE= 7.155325907197D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 09:56:04 2021, MaxMem= 33554432 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12757739D+03
**** Warning!!: The largest beta MO coefficient is 0.12757739D+03
Leave Link 801 at Tue Feb 23 09:56:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=22072237.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
60 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: 240 roots to seek: 60 dimension of matrix: 138
Iteration 1 Dimension 60 NMult 0 NNew 60
CISAX will form 60 AO SS matrices at one time.
NMat= 60 NSing= 60 JSym2X= 0.
New state 2 was old state 3
New state 3 was old state 2
New state 5 was old state 6
New state 6 was old state 5
New state 12 was old state 14
New state 14 was old state 16
Excitation Energies [eV] at current iteration:
Root 1 : 13.398053968746760
Root 2 : 14.457998490752400
Root 3 : 14.652403375679060
Root 4 : 16.400889043940890
Root 5 : 19.007915142203510
Root 6 : 19.007915142204340
Root 7 : 21.660386087638490
Root 8 : 21.660386087640090
Root 9 : 21.909945785608290
Root 10 : 24.885530912757900
Root 11 : 28.513144031444260
Root 12 : 28.826155391608460
Root 13 : 28.826155391609050
Root 14 : 29.324256434658540
Root 15 : 29.324256434660390
Root 16 : 29.559610155110520
Root 17 : 32.983552989240420
Root 18 : 36.125810147962090
Root 19 : 37.086529780952880
Root 20 : 37.697964838922710
Root 21 : 45.625204314762250
Root 22 : 48.980155262273040
Root 23 : 49.666708228066230
Root 24 : 49.666708228069860
Root 25 : 53.252621244380340
Root 26 : 53.252621244386060
Root 27 : 56.712961796764650
Root 28 : 56.712962128661290
Root 29 : 58.410770024460650
Root 30 : 58.410770261630560
Root 31 : 62.555733963785150
Root 32 : 64.547520195150480
Root 33 : 64.547520195155600
Root 34 : 64.706871803610340
Root 35 : 65.917564724587660
Root 36 : 65.917564724592690
Root 37 : 73.241933252755980
Root 38 : 73.241934969379050
Root 39 : 74.086332031028720
Root 40 : 74.086334467220440
Root 41 : 74.472362459274960
Root 42 : 74.472362459275230
Root 43 : 75.472030590552520
Root 44 : 75.472030590552750
Root 45 : 78.739172272161890
Root 46 : 80.385056141858190
Root 47 : 81.230963318030090
Root 48 : 81.860664862881190
Root 49 : 90.776412415897580
Root 50 : 94.082785974550970
Root 51 : 105.326173298009300
Root 52 : 106.840272571152100
Root 53 : 107.372985225905400
Root 54 : 107.372985225936900
Root 55 : 108.783430291134000
Root 56 : 108.783430291156800
Root 57 : 114.051784667978200
Root 58 : 114.051784667985500
Root 59 : 117.022915594407000
Root 60 : 117.022915594415600
Iteration 2 Dimension 116 NMult 60 NNew 56
CISAX will form 56 AO SS matrices at one time.
NMat= 56 NSing= 56 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001591144980773
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002457548998589
Root 5 not converged, maximum delta is 0.179364280817402
Root 6 not converged, maximum delta is 0.179364280817394
Root 7 not converged, maximum delta is 0.056701871803780
Root 8 not converged, maximum delta is 0.056701871803786
Root 9 not converged, maximum delta is 0.001717409870828
Root 10 not converged, maximum delta is 0.001746068100492
Root 11 not converged, maximum delta is 0.001368813874126
Root 12 not converged, maximum delta is 0.282290040443106
Root 13 not converged, maximum delta is 0.282290040442903
Root 14 not converged, maximum delta is 0.205603685373008
Root 15 not converged, maximum delta is 0.205603685373019
Excitation Energies [eV] at current iteration:
Root 1 : 13.397842155584610 Change is -0.000211813162152
Root 2 : 14.456807953476450 Change is -0.001190537275950
Root 3 : 14.652082414121670 Change is -0.000320961557394
Root 4 : 16.398451145181190 Change is -0.002437898759699
Root 5 : 19.007696342943570 Change is -0.000218799259943
Root 6 : 19.007696342944250 Change is -0.000218799260091
Root 7 : 21.659818248132480 Change is -0.000567839506011
Root 8 : 21.659818248134060 Change is -0.000567839506032
Root 9 : 21.908745014256190 Change is -0.001200771352101
Root 10 : 24.884081568737340 Change is -0.001449344020561
Root 11 : 28.512442889250360 Change is -0.000701142193897
Root 12 : 28.826073260205550 Change is -0.000082131402908
Root 13 : 28.826073260205900 Change is -0.000082131403149
Root 14 : 29.323590409773580 Change is -0.000666024884955
Root 15 : 29.323590409775260 Change is -0.000666024885137
Root 16 : 29.557069165246680 Change is -0.002540989863835
Root 17 : 32.980557349170010 Change is -0.002995640070407
Root 18 : 36.117319125997920 Change is -0.008491021964175
Root 19 : 37.086084732934740 Change is -0.000445048018141
Root 20 : 37.697080982513500 Change is -0.000883856409207
Root 21 : 45.619860391295870 Change is -0.005343923466381
Root 22 : 48.975322430983830 Change is -0.004832831289216
Root 23 : 49.665143691982070 Change is -0.001564536084162
Root 24 : 49.665143691985410 Change is -0.001564536084453
Root 25 : 53.249740478113090 Change is -0.002880766267247
Root 26 : 53.249740478118940 Change is -0.002880766267114
Root 27 : 56.698422381901220 Change is -0.014539414863434
Root 28 : 56.698422821094620 Change is -0.014539307566672
Root 29 : 58.409102084530550 Change is -0.001667939930098
Root 30 : 58.409102323385020 Change is -0.001667938245537
Root 31 : 62.512060328071560 Change is -0.043673635713586
Root 32 : 64.523813854226890 Change is -0.023706340923601
Root 33 : 64.523813854231850 Change is -0.023706340923746
Root 34 : 64.700667519390690 Change is -0.006204284219651
Root 35 : 65.909216100384470 Change is -0.008348624203198
Root 36 : 65.909216100389500 Change is -0.008348624203198
Root 37 : 73.230083690735270 Change is -0.011849562020714
Root 38 : 73.230085419779770 Change is -0.011849549599281
Root 39 : 74.080128735193740 Change is -0.006203295834979
Root 40 : 74.080131161760020 Change is -0.006203305460424
Root 41 : 74.460052333767730 Change is -0.012310125507217
Root 42 : 74.460052333767880 Change is -0.012310125507362
Root 43 : 75.466991749542050 Change is -0.005038841010476
Root 44 : 75.466991749542250 Change is -0.005038841010512
Root 45 : 78.697693432861640 Change is -0.041478839300258
Root 46 : 80.351340951119340 Change is -0.033715190738853
Root 47 : 81.208639368885930 Change is -0.022323949144163
Root 48 : 81.856889399932910 Change is -0.003775462948283
Root 49 : 90.691115566306560 Change is -0.085296849591010
Root 50 : 94.073936172026510 Change is -0.008849802524476
Root 51 : 105.280826688819800 Change is -0.045346609189537
Root 52 : 106.821517343452700 Change is -0.018755227699372
Root 53 : 107.332924260498600 Change is -0.040060965406765
Root 54 : 107.332924260530200 Change is -0.040060965406680
Root 55 : 108.764922173957300 Change is -0.018508117176667
Root 56 : 108.764922173980200 Change is -0.018508117176570
Root 57 : 114.000076513084100 Change is -0.051708154894017
Root 58 : 114.000076513091100 Change is -0.051708154894331
Root 59 : 117.014727484985300 Change is -0.008188109421635
Root 60 : 117.014727484994000 Change is -0.008188109421563
Iteration 3 Dimension 119 NMult 116 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 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 0.494444434423566
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.494444434423581
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.476218252477866
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.476218252477856
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.002219302787315
Root 13 not converged, maximum delta is 0.002219302787388
Root 14 not converged, maximum delta is 0.221776674879426
Root 15 not converged, maximum delta is 0.221776674879475
Excitation Energies [eV] at current iteration:
Root 1 : 13.397842155584640 Change is 0.000000000000036
Root 2 : 14.456807953476370 Change is -0.000000000000079
Root 3 : 14.652082412953750 Change is -0.000000001167919
Root 4 : 16.398451145181250 Change is 0.000000000000063
Root 5 : 19.007696342943670 Change is -0.000000000000574
Root 6 : 19.007696342944080 Change is 0.000000000000508
Root 7 : 21.659818248133310 Change is -0.000000000000755
Root 8 : 21.659818248133310 Change is 0.000000000000825
Root 9 : 21.908745014256160 Change is -0.000000000000039
Root 10 : 24.884081539621920 Change is -0.000000029115413
Root 11 : 28.512442889250420 Change is 0.000000000000060
Root 12 : 28.826073257451350 Change is -0.000000002754207
Root 13 : 28.826073257451770 Change is -0.000000002754129
Root 14 : 29.323590409773470 Change is -0.000000000000109
Root 15 : 29.323590409775330 Change is 0.000000000000079
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.66D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.44D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.9333 0.8710 0.3126
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 1.0798 0.0301 0.0000 1.1668 0.6192
8 -0.0301 1.0798 0.0000 1.1668 0.6192
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.7428 0.5518 0.3364
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.4437 0.1968 0.2437
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 -0.7238 -0.0202 0.0000 0.5243 0.4391
8 0.0202 -0.7238 0.0000 0.5243 0.4391
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.5772 0.3331 0.2428
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0095 -0.3420 0.0000
8 0.3420 0.0095 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0508 -0.0560 0.0000
15 -0.0560 -0.0508 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.4192 0.0000 0.0000 0.0000
4 -0.6002 -0.6002 -0.5321 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 -0.3420 -0.0095
8 0.0000 0.0000 0.0000 0.0000 0.0095 -0.3420
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.5453 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -0.7938 -0.7193
15 0.0000 0.0000 0.0000 0.0000 -0.7193 0.7938
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 -7.2738 7.2738 0.0000 0.0000
8 7.2738 -7.2738 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.4141 0.4141 0.2760
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 -0.7815 -0.0006 0.0000 0.7822 0.5214
8 -0.0006 -0.7815 0.0000 0.7822 0.5214
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.4287 0.4287 0.2858
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 13.3978 eV 92.54 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.69154
1A -> 6A 0.14487
1B -> 2B -0.69154
1B -> 6B -0.14487
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.608022936448
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 14.4568 eV 85.76 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70366
1B -> 3B -0.70366
Excited state symmetry could not be determined.
Excited State 3: 1.000-?Sym 14.6521 eV 84.62 nm f=0.3126 <S**2>=0.000
1A -> 2A 0.70671
1B -> 2B 0.70671
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 16.3985 eV 75.61 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70593
1B -> 3B 0.70593
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 19.0077 eV 65.23 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.24880
1A -> 5A -0.66045
1B -> 4B 0.15589
1B -> 5B 0.68833
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 19.0077 eV 65.23 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.66045
1A -> 5A -0.24880
1B -> 4B 0.68833
1B -> 5B -0.15589
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 21.6598 eV 57.24 nm f=0.6192 <S**2>=0.000
1A -> 4A -0.36091
1A -> 5A 0.60782
1B -> 5B 0.70611
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 21.6598 eV 57.24 nm f=0.6192 <S**2>=0.000
1A -> 4A 0.60782
1A -> 5A 0.36091
1B -> 4B 0.70611
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 21.9087 eV 56.59 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.14709
1A -> 6A 0.68740
1B -> 2B 0.14709
1B -> 6B -0.68740
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 24.8841 eV 49.82 nm f=0.3364 <S**2>=0.000
1A -> 6A 0.70640
1B -> 6B 0.70640
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 28.5124 eV 43.48 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70480
1B -> 7B -0.70480
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 28.8261 eV 43.01 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.11339
1A -> 9A 0.69748
1B -> 8B 0.45904
1B -> 9B -0.53723
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 28.8261 eV 43.01 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.69748
1A -> 9A -0.11339
1B -> 8B -0.53723
1B -> 9B -0.45904
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 29.3236 eV 42.28 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.60260
1A -> 9A 0.36975
1B -> 8B 0.10721
1B -> 9B 0.69882
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 29.3236 eV 42.28 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.36975
1A -> 9A -0.60260
1B -> 8B 0.69882
1B -> 9B -0.10721
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 09:56:17 2021, MaxMem= 33554432 cpu: 12.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -0.56319
Alpha virt. eigenvalues -- 0.11694 0.15102 0.38718 0.38718 0.47529
Alpha virt. eigenvalues -- 0.70132 0.70940 0.70940 0.89535 0.99951
Alpha virt. eigenvalues -- 1.38751 1.56540 1.56540 1.83658 1.83658
Alpha virt. eigenvalues -- 2.01119 2.08223 2.08223 2.41634 2.41634
Alpha virt. eigenvalues -- 2.47047 2.47047 2.65114 2.65140 3.09841
Alpha virt. eigenvalues -- 3.61159 3.68882 3.68882 3.97389 3.97389
Alpha virt. eigenvalues -- 4.90235 5.42869 5.52791 5.52791 5.57339
Alpha virt. eigenvalues -- 5.57339 6.63022 6.63022 6.65020 6.65021
Alpha virt. eigenvalues -- 6.72431 6.88745 6.88745 6.95000 6.95000
Alpha virt. eigenvalues -- 7.01320 7.23644 7.23644 7.59930 7.59931
Alpha virt. eigenvalues -- 8.55575 8.68914 8.84297 8.84297 9.37141
Alpha virt. eigenvalues -- 9.85734 9.85734 10.45048 10.45048 10.99612
Alpha virt. eigenvalues -- 11.06358 11.06360 13.25030 13.48248 14.86191
Alpha virt. eigenvalues -- 14.86191 18.01770 27.07214 33.88922
Beta occ. eigenvalues -- -0.56319
Beta virt. eigenvalues -- 0.11694 0.15102 0.38718 0.38718 0.47529
Beta virt. eigenvalues -- 0.70132 0.70940 0.70940 0.89535 0.99951
Beta virt. eigenvalues -- 1.38751 1.56540 1.56540 1.83658 1.83658
Beta virt. eigenvalues -- 2.01119 2.08223 2.08223 2.41634 2.41634
Beta virt. eigenvalues -- 2.47047 2.47047 2.65114 2.65140 3.09841
Beta virt. eigenvalues -- 3.61159 3.68882 3.68882 3.97389 3.97389
Beta virt. eigenvalues -- 4.90235 5.42869 5.52791 5.52791 5.57339
Beta virt. eigenvalues -- 5.57339 6.63022 6.63022 6.65020 6.65021
Beta virt. eigenvalues -- 6.72431 6.88745 6.88745 6.95000 6.95000
Beta virt. eigenvalues -- 7.01320 7.23644 7.23644 7.59930 7.59931
Beta virt. eigenvalues -- 8.55575 8.68914 8.84297 8.84297 9.37141
Beta virt. eigenvalues -- 9.85734 9.85734 10.45048 10.45048 10.99612
Beta virt. eigenvalues -- 11.06358 11.06360 13.25030 13.48248 14.86191
Beta virt. eigenvalues -- 14.86191 18.01770 27.07214 33.88922
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
O V V V V
Eigenvalues -- -0.56319 0.11694 0.15102 0.38718 0.38718
1 1 H 1S 0.09363 0.02457 0.01311 0.00000 0.00000
2 2S 0.20533 -0.23386 0.05041 0.00000 0.00000
3 3S 0.22967 -3.57777 1.28216 0.00000 0.00000
4 4S 0.07648 4.26137 -1.03475 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.22125 -0.35003
6 5PY 0.00000 0.00000 0.00000 -0.35003 -0.22125
7 5PZ 0.01390 -0.04673 -0.03600 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.79069 1.25093
9 6PY 0.00000 0.00000 0.00000 1.25093 0.79069
10 6PZ -0.01561 -0.10871 0.09106 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.41537 -0.65714
12 7PY 0.00000 0.00000 0.00000 -0.65714 -0.41537
13 7PZ 0.00646 -0.71918 -0.15064 0.00000 0.00000
14 8XX 0.00066 0.01746 -0.01808 0.00000 0.00000
15 8YY 0.00066 0.01746 -0.01808 0.00000 0.00000
16 8ZZ 0.00361 -0.00876 -0.04493 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 -0.00050 0.00079
19 8YZ 0.00000 0.00000 0.00000 0.00079 0.00050
20 9XX 0.00157 0.12143 -0.15592 0.00000 0.00000
21 9YY 0.00157 0.12143 -0.15592 0.00000 0.00000
22 9ZZ -0.00689 0.03727 -0.27847 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00685 -0.01084
25 9YZ 0.00000 0.00000 0.00000 -0.01084 -0.00685
26 10XXX 0.00000 0.00000 0.00000 0.32407 -0.51270
27 10YYY 0.00000 0.00000 0.00000 -0.51270 -0.32407
28 10ZZZ 0.00771 -0.02959 -0.10084 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 0.14493 -0.22929
30 10XXY 0.00000 0.00000 0.00000 -0.22929 -0.14493
31 10XXZ 0.00353 -0.00177 -0.02428 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.14781 -0.23385
33 10YZZ 0.00000 0.00000 0.00000 -0.23385 -0.14781
34 10YYZ 0.00353 -0.00177 -0.02428 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.09363 -0.02457 0.01311 0.00000 0.00000
37 2S 0.20533 0.23386 0.05041 0.00000 0.00000
38 3S 0.22967 3.57777 1.28216 0.00000 0.00000
39 4S 0.07648 -4.26137 -1.03475 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 0.22125 -0.35003
41 5PY 0.00000 0.00000 0.00000 -0.35003 -0.22125
42 5PZ -0.01390 -0.04673 0.03600 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 -0.79069 1.25093
44 6PY 0.00000 0.00000 0.00000 1.25093 0.79069
45 6PZ 0.01561 -0.10871 -0.09106 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.41537 -0.65714
47 7PY 0.00000 0.00000 0.00000 -0.65714 -0.41537
48 7PZ -0.00646 -0.71918 0.15064 0.00000 0.00000
49 8XX 0.00066 -0.01746 -0.01808 0.00000 0.00000
50 8YY 0.00066 -0.01746 -0.01808 0.00000 0.00000
51 8ZZ 0.00361 0.00876 -0.04493 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00050 -0.00079
54 8YZ 0.00000 0.00000 0.00000 -0.00079 -0.00050
55 9XX 0.00157 -0.12143 -0.15592 0.00000 0.00000
56 9YY 0.00157 -0.12143 -0.15592 0.00000 0.00000
57 9ZZ -0.00689 -0.03727 -0.27847 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.00685 0.01084
60 9YZ 0.00000 0.00000 0.00000 0.01084 0.00685
61 10XXX 0.00000 0.00000 0.00000 0.32407 -0.51270
62 10YYY 0.00000 0.00000 0.00000 -0.51270 -0.32407
63 10ZZZ -0.00771 -0.02959 0.10084 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.14493 -0.22929
65 10XXY 0.00000 0.00000 0.00000 -0.22929 -0.14493
66 10XXZ -0.00353 -0.00177 0.02428 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.14781 -0.23385
68 10YZZ 0.00000 0.00000 0.00000 -0.23385 -0.14781
69 10YYZ -0.00353 -0.00177 0.02428 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 -- 0.47529 0.70132 0.70940 0.70940 0.89535
1 1 H 1S 0.00462 0.03188 0.00000 0.00000 -0.15735
2 2S 1.65398 -0.50384 0.00000 0.00000 -0.94542
3 3S 14.78000 -1.32328 0.00000 0.00000 2.99459
4 4S -4.76959 0.60045 0.00000 0.00000 -0.76395
5 5PX 0.00000 0.00000 0.37199 -0.06993 0.00000
6 5PY 0.00000 0.00000 0.06993 0.37199 0.00000
7 5PZ 0.06420 0.27257 0.00000 0.00000 -0.01665
8 6PX 0.00000 0.00000 -0.33577 0.06312 0.00000
9 6PY 0.00000 0.00000 -0.06312 -0.33577 0.00000
10 6PZ 0.79776 -0.73852 0.00000 0.00000 -0.10982
11 7PX 0.00000 0.00000 3.13180 -0.58871 0.00000
12 7PY 0.00000 0.00000 0.58871 3.13180 0.00000
13 7PZ 2.68725 2.38318 0.00000 0.00000 0.83840
14 8XX -0.05836 0.02276 0.00000 0.00000 -0.04845
15 8YY -0.05836 0.02276 0.00000 0.00000 -0.04845
16 8ZZ 0.03609 0.05223 0.00000 0.00000 -0.15235
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.06346 -0.01193 0.00000
19 8YZ 0.00000 0.00000 0.01193 0.06346 0.00000
20 9XX -0.36601 0.00875 0.00000 0.00000 -0.67662
21 9YY -0.36601 0.00875 0.00000 0.00000 -0.67662
22 9ZZ 0.00206 0.73792 0.00000 0.00000 -0.73798
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.68681 -0.12911 0.00000
25 9YZ 0.00000 0.00000 0.12911 0.68681 0.00000
26 10XXX 0.00000 0.00000 0.45478 -0.08549 0.00000
27 10YYY 0.00000 0.00000 0.08549 0.45478 0.00000
28 10ZZZ -0.00726 0.49719 0.00000 0.00000 -0.11999
29 10XYY 0.00000 0.00000 0.20338 -0.03823 0.00000
30 10XXY 0.00000 0.00000 0.03823 0.20338 0.00000
31 10XXZ -0.04320 0.16517 0.00000 0.00000 -0.00054
32 10XZZ 0.00000 0.00000 0.30758 -0.05782 0.00000
33 10YZZ 0.00000 0.00000 0.05782 0.30758 0.00000
34 10YYZ -0.04320 0.16517 0.00000 0.00000 -0.00054
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.00462 0.03188 0.00000 0.00000 -0.15735
37 2S -1.65398 -0.50384 0.00000 0.00000 -0.94542
38 3S -14.78000 -1.32328 0.00000 0.00000 2.99459
39 4S 4.76959 0.60045 0.00000 0.00000 -0.76395
40 5PX 0.00000 0.00000 -0.37199 0.06993 0.00000
41 5PY 0.00000 0.00000 -0.06993 -0.37199 0.00000
42 5PZ 0.06420 -0.27257 0.00000 0.00000 0.01665
43 6PX 0.00000 0.00000 0.33577 -0.06312 0.00000
44 6PY 0.00000 0.00000 0.06312 0.33577 0.00000
45 6PZ 0.79776 0.73852 0.00000 0.00000 0.10982
46 7PX 0.00000 0.00000 -3.13180 0.58871 0.00000
47 7PY 0.00000 0.00000 -0.58871 -3.13180 0.00000
48 7PZ 2.68725 -2.38318 0.00000 0.00000 -0.83840
49 8XX 0.05836 0.02276 0.00000 0.00000 -0.04845
50 8YY 0.05836 0.02276 0.00000 0.00000 -0.04845
51 8ZZ -0.03609 0.05223 0.00000 0.00000 -0.15235
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.06346 -0.01193 0.00000
54 8YZ 0.00000 0.00000 0.01193 0.06346 0.00000
55 9XX 0.36601 0.00875 0.00000 0.00000 -0.67662
56 9YY 0.36601 0.00875 0.00000 0.00000 -0.67662
57 9ZZ -0.00206 0.73792 0.00000 0.00000 -0.73798
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.68681 -0.12911 0.00000
60 9YZ 0.00000 0.00000 0.12911 0.68681 0.00000
61 10XXX 0.00000 0.00000 -0.45478 0.08549 0.00000
62 10YYY 0.00000 0.00000 -0.08549 -0.45478 0.00000
63 10ZZZ -0.00726 -0.49719 0.00000 0.00000 0.11999
64 10XYY 0.00000 0.00000 -0.20338 0.03823 0.00000
65 10XXY 0.00000 0.00000 -0.03823 -0.20338 0.00000
66 10XXZ -0.04320 -0.16517 0.00000 0.00000 0.00054
67 10XZZ 0.00000 0.00000 -0.30758 0.05782 0.00000
68 10YZZ 0.00000 0.00000 -0.05782 -0.30758 0.00000
69 10YYZ -0.04320 -0.16517 0.00000 0.00000 0.00054
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.99951 1.38751 1.56540 1.56540 1.83658
1 1 H 1S -0.03026 0.14530 0.00000 0.00000 0.00000
2 2S 16.04403 8.22438 0.00000 0.00000 0.00000
3 3S 74.96662 18.30920 0.00000 0.00000 0.00000
4 4S -2.94936 2.37507 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.66429 -1.03918 0.00000
6 5PY 0.00000 0.00000 -1.03918 -0.66429 0.00000
7 5PZ 0.10711 -0.16732 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -2.57547 4.02892 0.00000
9 6PY 0.00000 0.00000 4.02892 2.57547 0.00000
10 6PZ 5.65310 1.80307 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.48440 -0.75778 0.00000
12 7PY 0.00000 0.00000 -0.75778 -0.48440 0.00000
13 7PZ 20.75864 7.30894 0.00000 0.00000 0.00000
14 8XX -0.09107 0.09848 0.00000 0.00000 -0.07229
15 8YY -0.09107 0.09848 0.00000 0.00000 0.07229
16 8ZZ 0.15439 -0.01136 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 -0.00333 0.00522 0.00000
19 8YZ 0.00000 0.00000 0.00522 0.00333 0.00000
20 9XX 0.54214 1.58601 0.00000 0.00000 0.50280
21 9YY 0.54214 1.58601 0.00000 0.00000 -0.50280
22 9ZZ 3.06174 2.38059 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.02105 -0.03292 0.00000
25 9YZ 0.00000 0.00000 -0.03292 -0.02105 0.00000
26 10XXX 0.00000 0.00000 1.00481 -1.57186 0.00000
27 10YYY 0.00000 0.00000 -1.57186 -1.00481 0.00000
28 10ZZZ 0.02892 0.03957 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.44936 -0.70296 0.00000
30 10XXY 0.00000 0.00000 -0.70296 -0.44936 0.00000
31 10XXZ -0.05966 0.08203 0.00000 0.00000 -0.01271
32 10XZZ 0.00000 0.00000 0.46319 -0.72459 0.00000
33 10YZZ 0.00000 0.00000 -0.72459 -0.46319 0.00000
34 10YYZ -0.05966 0.08203 0.00000 0.00000 0.01271
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.03026 -0.14530 0.00000 0.00000 0.00000
37 2S -16.04403 -8.22438 0.00000 0.00000 0.00000
38 3S -74.96662 -18.30920 0.00000 0.00000 0.00000
39 4S 2.94936 -2.37507 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.66429 -1.03918 0.00000
41 5PY 0.00000 0.00000 -1.03918 -0.66429 0.00000
42 5PZ 0.10711 -0.16732 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -2.57547 4.02892 0.00000
44 6PY 0.00000 0.00000 4.02892 2.57547 0.00000
45 6PZ 5.65310 1.80307 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.48440 -0.75778 0.00000
47 7PY 0.00000 0.00000 -0.75778 -0.48440 0.00000
48 7PZ 20.75864 7.30894 0.00000 0.00000 0.00000
49 8XX 0.09107 -0.09848 0.00000 0.00000 -0.07229
50 8YY 0.09107 -0.09848 0.00000 0.00000 0.07229
51 8ZZ -0.15439 0.01136 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00333 -0.00522 0.00000
54 8YZ 0.00000 0.00000 -0.00522 -0.00333 0.00000
55 9XX -0.54214 -1.58601 0.00000 0.00000 0.50280
56 9YY -0.54214 -1.58601 0.00000 0.00000 -0.50280
57 9ZZ -3.06174 -2.38059 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 -0.02105 0.03292 0.00000
60 9YZ 0.00000 0.00000 0.03292 0.02105 0.00000
61 10XXX 0.00000 0.00000 1.00481 -1.57186 0.00000
62 10YYY 0.00000 0.00000 -1.57186 -1.00481 0.00000
63 10ZZZ 0.02892 0.03957 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.44936 -0.70296 0.00000
65 10XXY 0.00000 0.00000 -0.70296 -0.44936 0.00000
66 10XXZ -0.05966 0.08203 0.00000 0.00000 0.01271
67 10XZZ 0.00000 0.00000 0.46319 -0.72459 0.00000
68 10YZZ 0.00000 0.00000 -0.72459 -0.46319 0.00000
69 10YYZ -0.05966 0.08203 0.00000 0.00000 -0.01271
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 1.83658 2.01119 2.08223 2.08223 2.41634
1 1 H 1S 0.00000 0.00128 0.00000 0.00000 0.00000
2 2S 0.00000 -2.14502 0.00000 0.00000 0.00000
3 3S 0.00000 -1.79636 0.00000 0.00000 0.00000
4 4S 0.00000 0.46795 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.36280 0.06942 0.00000
6 5PY 0.00000 0.00000 -0.06942 0.36280 0.00000
7 5PZ 0.00000 0.22502 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 2.44547 0.46795 0.00000
9 6PY 0.00000 0.00000 -0.46795 2.44547 0.00000
10 6PZ 0.00000 -0.14190 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 3.26641 0.62503 0.00000
12 7PY 0.00000 0.00000 -0.62503 3.26641 0.00000
13 7PZ 0.00000 2.42041 0.00000 0.00000 0.00000
14 8XX 0.00000 0.08294 0.00000 0.00000 0.00000
15 8YY 0.00000 0.08294 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.20674 0.00000 0.00000 0.00000
17 8XY -0.08347 0.00000 0.00000 0.00000 0.02082
18 8XZ 0.00000 0.00000 0.25152 0.04813 0.00000
19 8YZ 0.00000 0.00000 -0.04813 0.25152 0.00000
20 9XX 0.00000 0.14571 0.00000 0.00000 0.00000
21 9YY 0.00000 0.14571 0.00000 0.00000 0.00000
22 9ZZ 0.00000 2.81876 0.00000 0.00000 0.00000
23 9XY 0.58058 0.00000 0.00000 0.00000 1.79665
24 9XZ 0.00000 0.00000 2.67237 0.51136 0.00000
25 9YZ 0.00000 0.00000 -0.51136 2.67237 0.00000
26 10XXX 0.00000 0.00000 0.28468 0.05447 0.00000
27 10YYY 0.00000 0.00000 -0.05447 0.28468 0.00000
28 10ZZZ 0.00000 0.76260 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.12731 0.02436 0.00000
30 10XXY 0.00000 0.00000 -0.02436 0.12731 0.00000
31 10XXZ 0.00000 0.14896 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.49584 0.09488 0.00000
33 10YZZ 0.00000 0.00000 -0.09488 0.49584 0.00000
34 10YYZ 0.00000 0.14896 0.00000 0.00000 0.00000
35 10XYZ -0.01467 0.00000 0.00000 0.00000 0.30485
36 2 H 1S 0.00000 0.00128 0.00000 0.00000 0.00000
37 2S 0.00000 -2.14502 0.00000 0.00000 0.00000
38 3S 0.00000 -1.79636 0.00000 0.00000 0.00000
39 4S 0.00000 0.46795 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -0.36280 -0.06942 0.00000
41 5PY 0.00000 0.00000 0.06942 -0.36280 0.00000
42 5PZ 0.00000 -0.22502 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -2.44547 -0.46795 0.00000
44 6PY 0.00000 0.00000 0.46795 -2.44547 0.00000
45 6PZ 0.00000 0.14190 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -3.26641 -0.62503 0.00000
47 7PY 0.00000 0.00000 0.62503 -3.26641 0.00000
48 7PZ 0.00000 -2.42041 0.00000 0.00000 0.00000
49 8XX 0.00000 0.08294 0.00000 0.00000 0.00000
50 8YY 0.00000 0.08294 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.20674 0.00000 0.00000 0.00000
52 8XY -0.08347 0.00000 0.00000 0.00000 -0.02082
53 8XZ 0.00000 0.00000 0.25152 0.04813 0.00000
54 8YZ 0.00000 0.00000 -0.04813 0.25152 0.00000
55 9XX 0.00000 0.14571 0.00000 0.00000 0.00000
56 9YY 0.00000 0.14571 0.00000 0.00000 0.00000
57 9ZZ 0.00000 2.81876 0.00000 0.00000 0.00000
58 9XY 0.58058 0.00000 0.00000 0.00000 -1.79665
59 9XZ 0.00000 0.00000 2.67237 0.51136 0.00000
60 9YZ 0.00000 0.00000 -0.51136 2.67237 0.00000
61 10XXX 0.00000 0.00000 -0.28468 -0.05447 0.00000
62 10YYY 0.00000 0.00000 0.05447 -0.28468 0.00000
63 10ZZZ 0.00000 -0.76260 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.12731 -0.02436 0.00000
65 10XXY 0.00000 0.00000 0.02436 -0.12731 0.00000
66 10XXZ 0.00000 -0.14896 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 -0.49584 -0.09488 0.00000
68 10YZZ 0.00000 0.00000 0.09488 -0.49584 0.00000
69 10YYZ 0.00000 -0.14896 0.00000 0.00000 0.00000
70 10XYZ 0.01467 0.00000 0.00000 0.00000 0.30485
21 22 23 24 25
V V V V V
Eigenvalues -- 2.41634 2.47047 2.47047 2.65114 2.65140
1 1 H 1S 0.00000 0.00000 0.00000 0.05561 -0.09291
2 2S 0.00000 0.00000 0.00000 -41.23401 -0.37043
3 3S 0.00000 0.00000 0.00000 -61.32198 3.02921
4 4S 0.00000 0.00000 0.00000 1.46952 -0.47005
5 5PX 0.00000 -0.09866 0.05487 0.00000 0.00000
6 5PY 0.00000 -0.05487 -0.09866 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 -0.13797 -0.15408
8 6PX 0.00000 -0.38188 0.21236 0.00000 0.00000
9 6PY 0.00000 -0.21236 -0.38188 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 -17.00335 0.55296
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12 7PY 0.00000 0.08457 0.15208 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 -18.16974 1.03068
14 8XX 0.01803 0.00000 0.00000 0.33702 -0.09850
15 8YY -0.01803 0.00000 0.00000 0.33702 -0.09850
16 8ZZ 0.00000 0.00000 0.00000 -0.50295 -0.28320
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
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19 8YZ 0.00000 -0.04776 -0.08588 0.00000 0.00000
20 9XX 1.55594 0.00000 0.00000 0.21002 -1.42771
21 9YY -1.55594 0.00000 0.00000 0.21002 -1.42771
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23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 1.14437 -0.63638 0.00000 0.00000
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26 10XXX 0.00000 -0.16707 0.09291 0.00000 0.00000
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28 10ZZZ 0.00000 0.00000 0.00000 0.39110 -0.37497
29 10XYY 0.00000 -0.07472 0.04155 0.00000 0.00000
30 10XXY 0.00000 -0.04155 -0.07472 0.00000 0.00000
31 10XXZ 0.26401 0.00000 0.00000 0.42248 -0.09326
32 10XZZ 0.00000 0.18232 -0.10139 0.00000 0.00000
33 10YZZ 0.00000 0.10139 0.18232 0.00000 0.00000
34 10YYZ -0.26401 0.00000 0.00000 0.42248 -0.09326
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00000 -0.05561 -0.09290
37 2S 0.00000 0.00000 0.00000 41.23400 -0.37137
38 3S 0.00000 0.00000 0.00000 61.32205 3.02780
39 4S 0.00000 0.00000 0.00000 -1.46953 -0.47002
40 5PX 0.00000 -0.09866 0.05487 0.00000 0.00000
41 5PY 0.00000 -0.05487 -0.09866 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 -0.13796 0.15408
43 6PX 0.00000 -0.38188 0.21236 0.00000 0.00000
44 6PY 0.00000 -0.21236 -0.38188 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 -17.00337 -0.55257
46 7PX 0.00000 0.15208 -0.08457 0.00000 0.00000
47 7PY 0.00000 0.08457 0.15208 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 -18.16976 -1.03026
49 8XX -0.01803 0.00000 0.00000 -0.33702 -0.09849
50 8YY 0.01803 0.00000 0.00000 -0.33702 -0.09849
51 8ZZ 0.00000 0.00000 0.00000 0.50294 -0.28321
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.08588 -0.04776 0.00000 0.00000
54 8YZ 0.00000 0.04776 0.08588 0.00000 0.00000
55 9XX -1.55594 0.00000 0.00000 -0.21005 -1.42771
56 9YY 1.55594 0.00000 0.00000 -0.21005 -1.42771
57 9ZZ 0.00000 0.00000 0.00000 7.05031 -0.54337
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 -1.14437 0.63638 0.00000 0.00000
60 9YZ 0.00000 -0.63638 -1.14437 0.00000 0.00000
61 10XXX 0.00000 -0.16707 0.09291 0.00000 0.00000
62 10YYY 0.00000 -0.09291 -0.16707 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.39110 0.37496
64 10XYY 0.00000 -0.07472 0.04155 0.00000 0.00000
65 10XXY 0.00000 -0.04155 -0.07472 0.00000 0.00000
66 10XXZ 0.26401 0.00000 0.00000 0.42249 0.09325
67 10XZZ 0.00000 0.18232 -0.10139 0.00000 0.00000
68 10YZZ 0.00000 0.10139 0.18232 0.00000 0.00000
69 10YYZ -0.26401 0.00000 0.00000 0.42249 0.09325
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 3.09841 3.61159 3.68882 3.68882 3.97389
1 1 H 1S 0.01882 0.04708 0.00000 0.00000 0.00000
2 2S 8.58770 -8.43484 0.00000 0.00000 0.00000
3 3S 8.01675 -0.66561 0.00000 0.00000 0.00000
4 4S 1.89476 0.16571 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -2.07353 -2.68242 -2.31717
6 5PY 0.00000 0.00000 -2.68242 2.07353 0.68466
7 5PZ -0.13639 -3.96331 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 14.69350 19.00817 7.15916
9 6PY 0.00000 0.00000 19.00817 -14.69350 -2.11534
10 6PZ 2.33968 18.10009 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 1.32758 1.71742 -0.69271
12 7PY 0.00000 0.00000 1.71742 -1.32758 0.20468
13 7PZ 4.51509 1.96918 0.00000 0.00000 0.00000
14 8XX 0.21234 0.18231 0.00000 0.00000 0.00000
15 8YY 0.21234 0.18231 0.00000 0.00000 0.00000
16 8ZZ -0.02045 0.57393 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.49555 0.64106 -0.01477
19 8YZ 0.00000 0.00000 0.64106 -0.49555 0.00436
20 9XX 2.31920 -0.40585 0.00000 0.00000 0.00000
21 9YY 2.31920 -0.40585 0.00000 0.00000 0.00000
22 9ZZ 3.49665 7.36046 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 3.81690 4.93771 0.07228
25 9YZ 0.00000 0.00000 4.93771 -3.81690 -0.02136
26 10XXX 0.00000 0.00000 -3.35739 -4.34327 -3.47608
27 10YYY 0.00000 0.00000 -4.34327 3.35739 1.02709
28 10ZZZ 0.27935 -4.48246 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -1.50147 -1.94237 -1.55455
30 10XXY 0.00000 0.00000 -1.94237 1.50147 0.45933
31 10XXZ 0.28048 -2.46667 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -0.94077 -1.21702 -1.54224
33 10YZZ 0.00000 0.00000 -1.21702 0.94077 0.45569
34 10YYZ 0.28048 -2.46667 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.01882 0.04708 0.00000 0.00000 0.00000
37 2S -8.58770 -8.43484 0.00000 0.00000 0.00000
38 3S -8.01675 -0.66561 0.00000 0.00000 0.00000
39 4S -1.89476 0.16571 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 2.07353 2.68242 -2.31717
41 5PY 0.00000 0.00000 2.68242 -2.07353 0.68466
42 5PZ -0.13639 3.96331 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -14.69350 -19.00817 7.15916
44 6PY 0.00000 0.00000 -19.00817 14.69350 -2.11534
45 6PZ 2.33968 -18.10009 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -1.32758 -1.71742 -0.69271
47 7PY 0.00000 0.00000 -1.71742 1.32758 0.20468
48 7PZ 4.51509 -1.96918 0.00000 0.00000 0.00000
49 8XX -0.21234 0.18231 0.00000 0.00000 0.00000
50 8YY -0.21234 0.18231 0.00000 0.00000 0.00000
51 8ZZ 0.02045 0.57393 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.49555 0.64106 0.01477
54 8YZ 0.00000 0.00000 0.64106 -0.49555 -0.00436
55 9XX -2.31920 -0.40585 0.00000 0.00000 0.00000
56 9YY -2.31920 -0.40585 0.00000 0.00000 0.00000
57 9ZZ -3.49665 7.36046 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 3.81690 4.93771 -0.07228
60 9YZ 0.00000 0.00000 4.93771 -3.81690 0.02136
61 10XXX 0.00000 0.00000 3.35739 4.34327 -3.47608
62 10YYY 0.00000 0.00000 4.34327 -3.35739 1.02709
63 10ZZZ 0.27935 4.48246 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 1.50147 1.94237 -1.55455
65 10XXY 0.00000 0.00000 1.94237 -1.50147 0.45933
66 10XXZ 0.28048 2.46667 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.94077 1.21702 -1.54224
68 10YZZ 0.00000 0.00000 1.21702 -0.94077 0.45569
69 10YYZ 0.28048 2.46667 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 -- 3.97389 4.90235 5.42869 5.52791 5.52791
1 1 H 1S 0.00000 -0.13510 0.00673 0.00000 0.00000
2 2S 0.00000 -3.55463 75.07952 0.00000 0.00000
3 3S 0.00000 1.47826 43.01788 0.00000 0.00000
4 4S 0.00000 -0.27171 -0.18871 0.00000 0.00000
5 5PX -0.68466 0.00000 0.00000 0.00000 0.00000
6 5PY -2.31717 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -5.33448 0.10677 0.00000 0.00000
8 6PX 2.11534 0.00000 0.00000 -0.00001 0.00000
9 6PY 7.15916 0.00000 0.00000 0.00000 -0.00001
10 6PZ 0.00000 19.31030 34.46029 0.00000 0.00000
11 7PX -0.20468 0.00000 0.00000 0.00000 0.00000
12 7PY -0.69271 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.49303 14.03571 0.00000 0.00000
14 8XX 0.00000 -0.02066 -0.51048 0.00000 0.00000
15 8YY 0.00000 -0.02066 -0.51048 0.00000 0.00000
16 8ZZ 0.00000 0.01810 0.97801 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.00436 0.00000 0.00000 0.00000 0.00000
19 8YZ -0.01477 0.00000 0.00000 0.00000 0.00000
20 9XX 0.00000 -0.88144 0.83318 0.00000 0.00000
21 9YY 0.00000 -0.88144 0.83318 0.00000 0.00000
22 9ZZ 0.00000 2.75776 10.41742 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.02136 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.07228 0.00000 0.00000 0.00000 0.00000
26 10XXX -1.02709 0.00000 0.00000 -0.44913 0.04156
27 10YYY -3.47608 0.00000 0.00000 -0.04156 -0.44913
28 10ZZZ 0.00000 -7.39563 -0.87155 0.00000 0.00000
29 10XYY -0.45933 0.00000 0.00000 0.60258 -0.05576
30 10XXY -1.55455 0.00000 0.00000 0.05576 0.60258
31 10XXZ 0.00000 -3.29115 -0.67005 0.00000 0.00000
32 10XZZ -0.45569 0.00000 0.00000 0.00000 0.00000
33 10YZZ -1.54224 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00000 -3.29115 -0.67005 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 -0.13510 -0.00673 0.00000 0.00000
37 2S 0.00000 -3.55463 -75.07952 0.00000 0.00000
38 3S 0.00000 1.47826 -43.01788 0.00000 0.00000
39 4S 0.00000 -0.27171 0.18871 0.00000 0.00000
40 5PX -0.68466 0.00000 0.00000 0.00000 0.00000
41 5PY -2.31717 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00000 5.33448 0.10677 0.00000 0.00000
43 6PX 2.11534 0.00000 0.00000 -0.00001 0.00000
44 6PY 7.15916 0.00000 0.00000 0.00000 -0.00001
45 6PZ 0.00000 -19.31030 34.46029 0.00000 0.00000
46 7PX -0.20468 0.00000 0.00000 0.00000 0.00000
47 7PY -0.69271 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.49303 14.03571 0.00000 0.00000
49 8XX 0.00000 -0.02066 0.51048 0.00000 0.00000
50 8YY 0.00000 -0.02066 0.51048 0.00000 0.00000
51 8ZZ 0.00000 0.01810 -0.97801 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00436 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.01477 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 -0.88144 -0.83318 0.00000 0.00000
56 9YY 0.00000 -0.88144 -0.83318 0.00000 0.00000
57 9ZZ 0.00000 2.75776 -10.41742 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.02136 0.00000 0.00000 0.00000 0.00000
60 9YZ -0.07228 0.00000 0.00000 0.00000 0.00000
61 10XXX -1.02709 0.00000 0.00000 -0.44913 0.04156
62 10YYY -3.47608 0.00000 0.00000 -0.04156 -0.44913
63 10ZZZ 0.00000 7.39563 -0.87155 0.00000 0.00000
64 10XYY -0.45933 0.00000 0.00000 0.60258 -0.05576
65 10XXY -1.55455 0.00000 0.00000 0.05576 0.60258
66 10XXZ 0.00000 3.29115 -0.67005 0.00000 0.00000
67 10XZZ -0.45569 0.00000 0.00000 0.00000 0.00000
68 10YZZ -1.54224 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 3.29115 -0.67005 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 -- 5.57339 5.57339 6.63022 6.63022 6.65020
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 -5.46442 4.23142 0.00000 0.00000 0.00000
6 5PY -4.23142 -5.46442 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 22.68294 -17.56474 0.00000 0.00000 0.00000
9 6PY 17.56474 22.68294 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.77903 0.60325 0.00000 0.00000 0.00000
12 7PY -0.60325 -0.77903 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8XX 0.00000 0.00000 0.00000 0.10401 0.18397
15 8YY 0.00000 0.00000 0.00000 -0.10401 -0.18397
16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.12010 0.00000 0.00000
18 8XZ 0.37906 -0.29353 0.00000 0.00000 0.00000
19 8YZ 0.29353 0.37906 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 0.00000 -0.13984 1.41018
21 9YY 0.00000 0.00000 0.00000 0.13984 -1.41018
22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 -0.16147 0.00000 0.00000
24 9XZ 2.67568 -2.07194 0.00000 0.00000 0.00000
25 9YZ 2.07194 2.67568 0.00000 0.00000 0.00000
26 10XXX -7.95486 6.15992 0.00000 0.00000 0.00000
27 10YYY -6.15992 -7.95486 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 10XYY -3.55752 2.75480 0.00000 0.00000 0.00000
30 10XXY -2.75480 -3.55752 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 0.00000 0.55121 1.23753
32 10XZZ -3.37015 2.60971 0.00000 0.00000 0.00000
33 10YZZ -2.60971 -3.37015 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 0.00000 -0.55121 -1.23753
35 10XYZ 0.00000 0.00000 0.63648 0.00000 0.00000
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 5.46442 -4.23142 0.00000 0.00000 0.00000
41 5PY 4.23142 5.46442 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 6PX -22.68294 17.56474 0.00000 0.00000 0.00000
44 6PY -17.56474 -22.68294 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PX 0.77903 -0.60325 0.00000 0.00000 0.00000
47 7PY 0.60325 0.77903 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 8XX 0.00000 0.00000 0.00000 0.10401 -0.18397
50 8YY 0.00000 0.00000 0.00000 -0.10401 0.18397
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.12010 0.00000 0.00000
53 8XZ 0.37906 -0.29353 0.00000 0.00000 0.00000
54 8YZ 0.29353 0.37906 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00000 -0.13984 -1.41018
56 9YY 0.00000 0.00000 0.00000 0.13984 1.41018
57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 -0.16147 0.00000 0.00000
59 9XZ 2.67568 -2.07194 0.00000 0.00000 0.00000
60 9YZ 2.07194 2.67568 0.00000 0.00000 0.00000
61 10XXX 7.95486 -6.15992 0.00000 0.00000 0.00000
62 10YYY 6.15992 7.95486 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 10XYY 3.55752 -2.75480 0.00000 0.00000 0.00000
65 10XXY 2.75480 3.55752 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00000 -0.55121 1.23753
67 10XZZ 3.37015 -2.60971 0.00000 0.00000 0.00000
68 10YZZ 2.60971 3.37015 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00000 0.55121 -1.23753
70 10XYZ 0.00000 0.00000 -0.63648 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 6.65021 6.72431 6.88745 6.88745 6.95000
1 1 H 1S 0.00000 -0.51074 0.00000 0.00000 0.00000
2 2S 0.00000 25.03970 0.00000 0.00000 0.00000
3 3S 0.00000 15.39029 0.00000 0.00000 0.00000
4 4S 0.00000 -1.40558 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00001 0.05298
6 5PY 0.00000 0.00000 0.00001 0.00000 -0.66452
7 5PZ 0.00000 0.23737 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00001 -0.00005 -0.00841
9 6PY 0.00000 0.00000 -0.00005 -0.00001 0.10552
10 6PZ 0.00000 14.19261 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00749
12 7PY 0.00000 0.00000 0.00000 0.00000 0.09392
13 7PZ 0.00000 3.48932 0.00000 0.00000 0.00000
14 8XX 0.00000 -0.86105 0.00000 0.00000 0.00000
15 8YY 0.00000 -0.86105 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.81749 0.00000 0.00000 0.00000
17 8XY 0.21243 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 0.03266
19 8YZ 0.00000 0.00000 0.00000 0.00000 -0.40966
20 9XX 0.00000 -1.73111 0.00000 0.00000 0.00000
21 9YY 0.00000 -1.73111 0.00000 0.00000 0.00000
22 9ZZ 0.00000 1.70497 0.00000 0.00000 0.00000
23 9XY 1.62834 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 -0.00001 -0.10042
25 9YZ 0.00000 0.00000 -0.00001 0.00000 1.25944
26 10XXX 0.00000 0.00000 0.20626 -0.79431 0.07431
27 10YYY 0.00000 0.00000 -0.79431 -0.20626 -0.93201
28 10ZZZ 0.00000 -1.51691 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.27674 1.06572 0.03323
30 10XXY 0.00000 0.00000 1.06572 0.27674 -0.41681
31 10XXZ 0.00000 -1.74213 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00001 -0.10115
33 10YZZ 0.00000 0.00000 0.00001 0.00000 1.26861
34 10YYZ 0.00000 -1.74213 0.00000 0.00000 0.00000
35 10XYZ 1.42898 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.51074 0.00000 0.00000 0.00000
37 2S 0.00000 -25.03970 0.00000 0.00000 0.00000
38 3S 0.00000 -15.39029 0.00000 0.00000 0.00000
39 4S 0.00000 1.40558 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -0.00001 0.05298
41 5PY 0.00000 0.00000 -0.00001 0.00000 -0.66452
42 5PZ 0.00000 0.23737 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -0.00001 0.00005 -0.00841
44 6PY 0.00000 0.00000 0.00005 0.00001 0.10553
45 6PZ 0.00000 14.19261 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 -0.00749
47 7PY 0.00000 0.00000 0.00000 0.00000 0.09392
48 7PZ 0.00000 3.48932 0.00000 0.00000 0.00000
49 8XX 0.00000 0.86105 0.00000 0.00000 0.00000
50 8YY 0.00000 0.86105 0.00000 0.00000 0.00000
51 8ZZ 0.00000 -0.81749 0.00000 0.00000 0.00000
52 8XY -0.21243 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 -0.03266
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.40966
55 9XX 0.00000 1.73111 0.00000 0.00000 0.00000
56 9YY 0.00000 1.73111 0.00000 0.00000 0.00000
57 9ZZ 0.00000 -1.70497 0.00000 0.00000 0.00000
58 9XY -1.62834 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.00001 0.10042
60 9YZ 0.00000 0.00000 -0.00001 0.00000 -1.25944
61 10XXX 0.00000 0.00000 -0.20626 0.79431 0.07431
62 10YYY 0.00000 0.00000 0.79431 0.20626 -0.93201
63 10ZZZ 0.00000 -1.51691 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.27674 -1.06572 0.03323
65 10XXY 0.00000 0.00000 -1.06572 -0.27674 -0.41681
66 10XXZ 0.00000 -1.74213 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.00001 -0.10115
68 10YZZ 0.00000 0.00000 -0.00001 0.00000 1.26861
69 10YYZ 0.00000 -1.74213 0.00000 0.00000 0.00000
70 10XYZ 1.42898 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 6.95000 7.01320 7.23644 7.23644 7.59930
1 1 H 1S 0.00000 0.53988 0.00000 0.00000 0.00000
2 2S 0.00000 -7.69637 0.00000 0.00000 0.00000
3 3S 0.00000 -1.83179 0.00000 0.00000 0.00000
4 4S 0.00000 0.29659 0.00000 0.00000 0.00000
5 5PX -0.66452 0.00000 -1.78796 -1.79007 0.00000
6 5PY -0.05298 0.00000 -1.79007 1.78796 0.00000
7 5PZ 0.00000 -3.20548 0.00000 0.00000 0.00000
8 6PX 0.10552 0.00000 15.54488 15.56318 0.00000
9 6PY 0.00841 0.00000 15.56318 -15.54488 0.00000
10 6PZ 0.00000 13.56562 0.00000 0.00000 0.00000
11 7PX 0.09392 0.00000 1.20743 1.20885 0.00000
12 7PY 0.00749 0.00000 1.20885 -1.20743 0.00000
13 7PZ 0.00000 0.85127 0.00000 0.00000 0.00000
14 8XX 0.00000 0.35247 0.00000 0.00000 0.70498
15 8YY 0.00000 0.35247 0.00000 0.00000 -0.70498
16 8ZZ 0.00000 1.38123 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.40966 0.00000 0.95200 0.95312 0.00000
19 8YZ -0.03266 0.00000 0.95312 -0.95200 0.00000
20 9XX 0.00000 0.62378 0.00000 0.00000 -0.26983
21 9YY 0.00000 0.62378 0.00000 0.00000 0.26983
22 9ZZ 0.00000 5.78144 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 1.25944 0.00000 3.81515 3.81964 0.00000
25 9YZ 0.10042 0.00000 3.81964 -3.81515 0.00000
26 10XXX -0.93201 0.00000 -4.04384 -4.04860 0.00000
27 10YYY -0.07431 0.00000 -4.04860 4.04384 0.00000
28 10ZZZ 0.00000 -2.40305 0.00000 0.00000 0.00000
29 10XYY -0.41681 0.00000 -1.80846 -1.81059 0.00000
30 10XXY -0.03323 0.00000 -1.81059 1.80846 0.00000
31 10XXZ 0.00000 -2.25955 0.00000 0.00000 -0.34907
32 10XZZ 1.26861 0.00000 -0.18731 -0.18753 0.00000
33 10YZZ 0.10115 0.00000 -0.18753 0.18731 0.00000
34 10YYZ 0.00000 -2.25955 0.00000 0.00000 0.34907
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.53988 0.00000 0.00000 0.00000
37 2S 0.00000 -7.69637 0.00000 0.00000 0.00000
38 3S 0.00000 -1.83179 0.00000 0.00000 0.00000
39 4S 0.00000 0.29659 0.00000 0.00000 0.00000
40 5PX -0.66452 0.00000 1.78796 1.79007 0.00000
41 5PY -0.05298 0.00000 1.79007 -1.78796 0.00000
42 5PZ 0.00000 3.20548 0.00000 0.00000 0.00000
43 6PX 0.10553 0.00000 -15.54488 -15.56318 0.00000
44 6PY 0.00841 0.00000 -15.56318 15.54488 0.00000
45 6PZ 0.00000 -13.56562 0.00000 0.00000 0.00000
46 7PX 0.09392 0.00000 -1.20743 -1.20885 0.00000
47 7PY 0.00749 0.00000 -1.20885 1.20743 0.00000
48 7PZ 0.00000 -0.85127 0.00000 0.00000 0.00000
49 8XX 0.00000 0.35247 0.00000 0.00000 0.70498
50 8YY 0.00000 0.35247 0.00000 0.00000 -0.70498
51 8ZZ 0.00000 1.38123 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.40966 0.00000 0.95200 0.95312 0.00000
54 8YZ 0.03266 0.00000 0.95312 -0.95200 0.00000
55 9XX 0.00000 0.62378 0.00000 0.00000 -0.26983
56 9YY 0.00000 0.62378 0.00000 0.00000 0.26983
57 9ZZ 0.00000 5.78144 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -1.25944 0.00000 3.81515 3.81964 0.00000
60 9YZ -0.10042 0.00000 3.81964 -3.81515 0.00000
61 10XXX -0.93201 0.00000 4.04384 4.04860 0.00000
62 10YYY -0.07431 0.00000 4.04860 -4.04384 0.00000
63 10ZZZ 0.00000 2.40305 0.00000 0.00000 0.00000
64 10XYY -0.41681 0.00000 1.80846 1.81059 0.00000
65 10XXY -0.03323 0.00000 1.81059 -1.80846 0.00000
66 10XXZ 0.00000 2.25955 0.00000 0.00000 0.34907
67 10XZZ 1.26861 0.00000 0.18731 0.18753 0.00000
68 10YZZ 0.10115 0.00000 0.18753 -0.18731 0.00000
69 10YYZ 0.00000 2.25955 0.00000 0.00000 -0.34907
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 7.59931 8.55575 8.68914 8.84297 8.84297
1 1 H 1S 0.00000 -0.51173 -0.18597 0.00000 0.00000
2 2S 0.00000 -2.61061 77.93571 0.00000 0.00000
3 3S 0.00000 0.83948 10.73828 0.00000 0.00000
4 4S 0.00000 -0.08286 0.28767 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -1.24565 -0.08815
6 5PY 0.00000 0.00000 0.00000 0.08815 -1.24565
7 5PZ 0.00000 -0.98824 -2.85899 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 5.77276 0.40852
9 6PY 0.00000 0.00000 0.00000 -0.40852 5.77276
10 6PZ 0.00000 4.08773 50.85408 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.40158 -0.02842
12 7PY 0.00000 0.00000 0.00000 0.02842 -0.40158
13 7PZ 0.00000 1.22159 4.37470 0.00000 0.00000
14 8XX 0.00000 0.47585 -0.66926 0.00000 0.00000
15 8YY 0.00000 0.47585 -0.66926 0.00000 0.00000
16 8ZZ 0.00000 -0.29606 2.57027 0.00000 0.00000
17 8XY 0.81404 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.27530 0.01948
19 8YZ 0.00000 0.00000 0.00000 -0.01948 0.27530
20 9XX 0.00000 -0.76570 2.41677 0.00000 0.00000
21 9YY 0.00000 -0.76570 2.41677 0.00000 0.00000
22 9ZZ 0.00000 2.11647 9.51780 0.00000 0.00000
23 9XY -0.31157 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.16511 0.01168
25 9YZ 0.00000 0.00000 0.00000 -0.01168 0.16511
26 10XXX 0.00000 0.00000 0.00000 -3.44971 -0.24412
27 10YYY 0.00000 0.00000 0.00000 0.24412 -3.44971
28 10ZZZ 0.00000 -0.25567 -9.04924 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -1.54276 -0.10918
30 10XXY 0.00000 0.00000 0.00000 0.10918 -1.54276
31 10XXZ 0.00000 -0.64395 -2.88963 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.98348 -0.06960
33 10YZZ 0.00000 0.00000 0.00000 0.06960 -0.98348
34 10YYZ 0.00000 -0.64395 -2.88963 0.00000 0.00000
35 10XYZ -0.40308 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 -0.51173 0.18597 0.00000 0.00000
37 2S 0.00000 -2.61061 -77.93571 0.00000 0.00000
38 3S 0.00000 0.83948 -10.73828 0.00000 0.00000
39 4S 0.00000 -0.08286 -0.28767 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -1.24565 -0.08815
41 5PY 0.00000 0.00000 0.00000 0.08815 -1.24565
42 5PZ 0.00000 0.98824 -2.85899 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 5.77276 0.40852
44 6PY 0.00000 0.00000 0.00000 -0.40852 5.77276
45 6PZ 0.00000 -4.08773 50.85408 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.40158 -0.02842
47 7PY 0.00000 0.00000 0.00000 0.02842 -0.40158
48 7PZ 0.00000 -1.22159 4.37470 0.00000 0.00000
49 8XX 0.00000 0.47585 0.66926 0.00000 0.00000
50 8YY 0.00000 0.47585 0.66926 0.00000 0.00000
51 8ZZ 0.00000 -0.29606 -2.57027 0.00000 0.00000
52 8XY 0.81404 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.27530 -0.01948
54 8YZ 0.00000 0.00000 0.00000 0.01948 -0.27530
55 9XX 0.00000 -0.76570 -2.41677 0.00000 0.00000
56 9YY 0.00000 -0.76570 -2.41677 0.00000 0.00000
57 9ZZ 0.00000 2.11647 -9.51780 0.00000 0.00000
58 9XY -0.31157 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.16511 -0.01168
60 9YZ 0.00000 0.00000 0.00000 0.01168 -0.16511
61 10XXX 0.00000 0.00000 0.00000 -3.44971 -0.24412
62 10YYY 0.00000 0.00000 0.00000 0.24412 -3.44971
63 10ZZZ 0.00000 0.25567 -9.04924 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -1.54276 -0.10918
65 10XXY 0.00000 0.00000 0.00000 0.10918 -1.54276
66 10XXZ 0.00000 0.64395 -2.88963 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.98348 -0.06960
68 10YZZ 0.00000 0.00000 0.00000 0.06960 -0.98348
69 10YYZ 0.00000 0.64395 -2.88963 0.00000 0.00000
70 10XYZ 0.40308 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 9.37141 9.85734 9.85734 10.45048 10.45048
1 1 H 1S -0.20404 0.00000 0.00000 0.00000 0.00000
2 2S -2.74246 0.00000 0.00000 0.00000 0.00000
3 3S 0.98385 0.00000 0.00000 0.00000 0.00000
4 4S -0.15468 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -2.95759 2.43605 -0.65439 -0.63596
6 5PY 0.00000 -2.43605 -2.95759 0.63596 -0.65439
7 5PZ -3.50792 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 13.74550 -11.32164 -0.98065 -0.95303
9 6PY 0.00000 11.32164 13.74550 0.95303 -0.98065
10 6PZ 15.93687 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.53114 0.43748 0.08019 0.07794
12 7PY 0.00000 -0.43748 -0.53114 -0.07794 0.08019
13 7PZ -0.00161 0.00000 0.00000 0.00000 0.00000
14 8XX 0.15205 0.00000 0.00000 0.00000 0.00000
15 8YY 0.15205 0.00000 0.00000 0.00000 0.00000
16 8ZZ -0.47522 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.26885 0.22144 0.46301 0.44997
19 8YZ 0.00000 -0.22144 -0.26885 -0.44997 0.46301
20 9XX -0.75485 0.00000 0.00000 0.00000 0.00000
21 9YY -0.75485 0.00000 0.00000 0.00000 0.00000
22 9ZZ 2.46322 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 1.21027 -0.99685 0.35089 0.34101
25 9YZ 0.00000 0.99685 1.21027 -0.34101 0.35089
26 10XXX 0.00000 -5.90318 4.86222 0.19113 0.18575
27 10YYY 0.00000 -4.86222 -5.90318 -0.18575 0.19113
28 10ZZZ -6.19500 0.00000 0.00000 0.00000 0.00000
29 10XYY 0.00000 -2.63998 2.17445 0.08548 0.08307
30 10XXY 0.00000 -2.17445 -2.63998 -0.08307 0.08548
31 10XXZ -3.22465 0.00000 0.00000 0.00000 0.00000
32 10XZZ 0.00000 -2.40379 1.97991 1.18727 1.15383
33 10YZZ 0.00000 -1.97991 -2.40379 -1.15383 1.18727
34 10YYZ -3.22465 0.00000 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.20404 0.00000 0.00000 0.00000 0.00000
37 2S -2.74246 0.00000 0.00000 0.00000 0.00000
38 3S 0.98385 0.00000 0.00000 0.00000 0.00000
39 4S -0.15468 0.00000 0.00000 0.00000 0.00000
40 5PX 0.00000 2.95759 -2.43605 -0.65439 -0.63596
41 5PY 0.00000 2.43605 2.95759 0.63596 -0.65439
42 5PZ 3.50792 0.00000 0.00000 0.00000 0.00000
43 6PX 0.00000 -13.74550 11.32164 -0.98065 -0.95303
44 6PY 0.00000 -11.32164 -13.74550 0.95303 -0.98065
45 6PZ -15.93687 0.00000 0.00000 0.00000 0.00000
46 7PX 0.00000 0.53114 -0.43748 0.08019 0.07794
47 7PY 0.00000 0.43748 0.53114 -0.07794 0.08019
48 7PZ 0.00161 0.00000 0.00000 0.00000 0.00000
49 8XX 0.15205 0.00000 0.00000 0.00000 0.00000
50 8YY 0.15205 0.00000 0.00000 0.00000 0.00000
51 8ZZ -0.47522 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 -0.26885 0.22144 -0.46301 -0.44997
54 8YZ 0.00000 -0.22144 -0.26885 0.44997 -0.46301
55 9XX -0.75485 0.00000 0.00000 0.00000 0.00000
56 9YY -0.75485 0.00000 0.00000 0.00000 0.00000
57 9ZZ 2.46322 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 1.21027 -0.99685 -0.35089 -0.34101
60 9YZ 0.00000 0.99685 1.21027 0.34101 -0.35089
61 10XXX 0.00000 5.90318 -4.86222 0.19113 0.18575
62 10YYY 0.00000 4.86222 5.90318 -0.18575 0.19113
63 10ZZZ 6.19500 0.00000 0.00000 0.00000 0.00000
64 10XYY 0.00000 2.63998 -2.17445 0.08548 0.08307
65 10XXY 0.00000 2.17445 2.63998 -0.08307 0.08548
66 10XXZ 3.22465 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 2.40379 -1.97991 1.18727 1.15383
68 10YZZ 0.00000 1.97991 2.40379 -1.15383 1.18727
69 10YYZ 3.22465 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 -- 10.99612 11.06358 11.06360 13.25030 13.48248
1 1 H 1S 0.00511 0.00000 0.00000 -0.40237 -0.61951
2 2S 21.12753 0.00000 0.00000 52.23216 7.91746
3 3S 20.65756 0.00000 0.00000 15.63214 2.06922
4 4S -0.30745 0.00000 0.00000 -0.98002 -0.29209
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 3.19982 0.00000 0.00000 1.06014 0.36335
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 -3.51133 0.00000 0.00000 26.81558 -2.63400
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 6.23422 0.00000 0.00000 4.09569 -0.28101
14 8XX -0.62609 1.46795 0.00000 -2.65405 -1.57266
15 8YY -0.62609 -1.46795 0.00000 -2.65405 -1.57266
16 8ZZ 0.68580 0.00000 0.00000 0.76645 -3.33114
17 8XY 0.00000 0.00000 1.69504 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 -1.45820 0.59500 0.00000 -1.34232 -1.40325
21 9YY -1.45820 -0.59500 0.00000 -1.34232 -1.40325
22 9ZZ 1.44980 0.00000 0.00000 3.60913 -2.94161
23 9XY 0.00000 0.00000 0.68705 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 6.95124 0.00000 0.00000 -3.14606 -0.62986
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 2.56168 1.20583 0.00000 -1.76705 0.34248
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 2.56168 -1.20583 0.00000 -1.76705 0.34248
35 10XYZ 0.00000 0.00000 1.39238 0.00000 0.00000
36 2 H 1S -0.00511 0.00000 0.00000 0.40237 -0.61951
37 2S -21.12753 0.00000 0.00000 -52.23216 7.91745
38 3S -20.65756 0.00000 0.00000 -15.63214 2.06922
39 4S 0.30745 0.00000 0.00000 0.98002 -0.29209
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 3.19982 0.00000 0.00000 1.06014 -0.36335
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 -3.51133 0.00000 0.00000 26.81558 2.63400
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 6.23422 0.00000 0.00000 4.09569 0.28101
49 8XX 0.62609 -1.46795 0.00000 2.65405 -1.57266
50 8YY 0.62609 1.46795 0.00000 2.65405 -1.57266
51 8ZZ -0.68580 0.00000 0.00000 -0.76645 -3.33114
52 8XY 0.00000 0.00000 -1.69504 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 1.45820 -0.59500 0.00000 1.34232 -1.40325
56 9YY 1.45820 0.59500 0.00000 1.34232 -1.40325
57 9ZZ -1.44980 0.00000 0.00000 -3.60913 -2.94161
58 9XY 0.00000 0.00000 -0.68705 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 6.95124 0.00000 0.00000 -3.14606 0.62986
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 2.56168 1.20583 0.00000 -1.76705 -0.34248
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 2.56168 -1.20583 0.00000 -1.76705 -0.34248
70 10XYZ 0.00000 0.00000 1.39238 0.00000 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 14.86191 14.86191 18.01770 27.07214 33.88922
1 1 H 1S 0.00000 0.00000 0.59495 -5.16134 -6.19577
2 2S 0.00000 0.00000 127.57739 9.22328 8.19711
3 3S 0.00000 0.00000 13.38664 2.70794 0.40950
4 4S 0.00000 0.00000 1.94233 -0.32110 -1.06919
5 5PX 2.97019 1.66014 0.00000 0.00000 0.00000
6 5PY -1.66014 2.97019 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -22.02499 0.67595 -2.62683
8 6PX 3.05136 1.70551 0.00000 0.00000 0.00000
9 6PY -1.70551 3.05136 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 124.51051 -1.06542 -0.66538
11 7PX 1.04122 0.58197 0.00000 0.00000 0.00000
12 7PY -0.58197 1.04122 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 7.99072 1.04561 -1.21095
14 8XX 0.00000 0.00000 -1.16478 -3.31796 -3.03804
15 8YY 0.00000 0.00000 -1.16478 -3.31796 -3.03804
16 8ZZ 0.00000 0.00000 1.60046 -1.80156 -4.88065
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 3.09762 1.73137 0.00000 0.00000 0.00000
19 8YZ -1.73137 3.09762 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 10.41546 -2.41905 -2.57781
21 9YY 0.00000 0.00000 10.41546 -2.41905 -2.57781
22 9ZZ 0.00000 0.00000 25.07835 -0.88379 -2.95317
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 1.89979 1.06186 0.00000 0.00000 0.00000
25 9YZ -1.06186 1.89979 0.00000 0.00000 0.00000
26 10XXX 0.52232 0.29194 0.00000 0.00000 0.00000
27 10YYY -0.29194 0.52232 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 -33.38560 2.21859 -0.47176
29 10XYY 0.23359 0.13056 0.00000 0.00000 0.00000
30 10XXY -0.13056 0.23359 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 -15.96889 0.34417 0.26599
32 10XZZ 1.86040 1.03984 0.00000 0.00000 0.00000
33 10YZZ -1.03984 1.86040 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 -15.96889 0.34417 0.26599
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 -0.59495 -5.16134 6.19577
37 2S 0.00000 0.00000-127.57739 9.22328 -8.19711
38 3S 0.00000 0.00000 -13.38664 2.70794 -0.40950
39 4S 0.00000 0.00000 -1.94233 -0.32110 1.06919
40 5PX -2.97019 -1.66014 0.00000 0.00000 0.00000
41 5PY 1.66014 -2.97019 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 -22.02499 -0.67595 -2.62683
43 6PX -3.05136 -1.70551 0.00000 0.00000 0.00000
44 6PY 1.70551 -3.05136 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 124.51051 1.06542 -0.66538
46 7PX -1.04122 -0.58197 0.00000 0.00000 0.00000
47 7PY 0.58197 -1.04122 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 7.99072 -1.04561 -1.21095
49 8XX 0.00000 0.00000 1.16478 -3.31796 3.03804
50 8YY 0.00000 0.00000 1.16478 -3.31796 3.03804
51 8ZZ 0.00000 0.00000 -1.60046 -1.80156 4.88065
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 3.09762 1.73137 0.00000 0.00000 0.00000
54 8YZ -1.73137 3.09762 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 -10.41546 -2.41905 2.57781
56 9YY 0.00000 0.00000 -10.41546 -2.41905 2.57781
57 9ZZ 0.00000 0.00000 -25.07835 -0.88379 2.95317
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 1.89979 1.06186 0.00000 0.00000 0.00000
60 9YZ -1.06186 1.89979 0.00000 0.00000 0.00000
61 10XXX -0.52232 -0.29194 0.00000 0.00000 0.00000
62 10YYY 0.29194 -0.52232 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 -33.38560 -2.21859 -0.47176
64 10XYY -0.23359 -0.13056 0.00000 0.00000 0.00000
65 10XXY 0.13056 -0.23359 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 -15.96889 -0.34417 0.26599
67 10XZZ -1.86040 -1.03984 0.00000 0.00000 0.00000
68 10YZZ 1.03984 -1.86040 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 -15.96889 -0.34417 0.26599
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
Beta Molecular Orbital Coefficients:
1 2 3 4 5
O V V V V
Eigenvalues -- -0.56319 0.11694 0.15102 0.38718 0.38718
1 1 H 1S 0.09363 0.02457 0.01311 0.00000 0.00000
2 2S 0.20533 -0.23386 0.05041 0.00000 0.00000
3 3S 0.22967 -3.57777 1.28216 0.00000 0.00000
4 4S 0.07648 4.26137 -1.03475 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.00800 -0.41401
6 5PY 0.00000 0.00000 0.00000 -0.41401 0.00800
7 5PZ 0.01390 -0.04673 -0.03600 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.02859 1.47960
9 6PY 0.00000 0.00000 0.00000 1.47960 -0.02859
10 6PZ -0.01561 -0.10871 0.09106 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.01502 -0.77727
12 7PY 0.00000 0.00000 0.00000 -0.77727 0.01502
13 7PZ 0.00646 -0.71918 -0.15064 0.00000 0.00000
14 8XX 0.00066 0.01746 -0.01808 0.00000 0.00000
15 8YY 0.00066 0.01746 -0.01808 0.00000 0.00000
16 8ZZ 0.00361 -0.00876 -0.04493 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00002 0.00094
19 8YZ 0.00000 0.00000 0.00000 0.00094 -0.00002
20 9XX 0.00157 0.12143 -0.15592 0.00000 0.00000
21 9YY 0.00157 0.12143 -0.15592 0.00000 0.00000
22 9ZZ -0.00689 0.03727 -0.27847 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 -0.00025 -0.01282
25 9YZ 0.00000 0.00000 0.00000 -0.01282 0.00025
26 10XXX 0.00000 0.00000 0.00000 -0.01172 -0.60642
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28 10ZZZ 0.00771 -0.02959 -0.10084 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -0.00524 -0.27120
30 10XXY 0.00000 0.00000 0.00000 -0.27120 0.00524
31 10XXZ 0.00353 -0.00177 -0.02428 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.00534 -0.27660
33 10YZZ 0.00000 0.00000 0.00000 -0.27660 0.00534
34 10YYZ 0.00353 -0.00177 -0.02428 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.09363 -0.02457 0.01311 0.00000 0.00000
37 2S 0.20533 0.23386 0.05041 0.00000 0.00000
38 3S 0.22967 3.57777 1.28216 0.00000 0.00000
39 4S 0.07648 -4.26137 -1.03475 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -0.00800 -0.41401
41 5PY 0.00000 0.00000 0.00000 -0.41401 0.00800
42 5PZ -0.01390 -0.04673 0.03600 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 0.02859 1.47960
44 6PY 0.00000 0.00000 0.00000 1.47960 -0.02859
45 6PZ 0.01561 -0.10871 -0.09106 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.01502 -0.77727
47 7PY 0.00000 0.00000 0.00000 -0.77727 0.01502
48 7PZ -0.00646 -0.71918 0.15064 0.00000 0.00000
49 8XX 0.00066 -0.01746 -0.01808 0.00000 0.00000
50 8YY 0.00066 -0.01746 -0.01808 0.00000 0.00000
51 8ZZ 0.00361 0.00876 -0.04493 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.00002 -0.00094
54 8YZ 0.00000 0.00000 0.00000 -0.00094 0.00002
55 9XX 0.00157 -0.12143 -0.15592 0.00000 0.00000
56 9YY 0.00157 -0.12143 -0.15592 0.00000 0.00000
57 9ZZ -0.00689 -0.03727 -0.27847 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00025 0.01282
60 9YZ 0.00000 0.00000 0.00000 0.01282 -0.00025
61 10XXX 0.00000 0.00000 0.00000 -0.01172 -0.60642
62 10YYY 0.00000 0.00000 0.00000 -0.60642 0.01172
63 10ZZZ -0.00771 -0.02959 0.10084 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -0.00524 -0.27120
65 10XXY 0.00000 0.00000 0.00000 -0.27120 0.00524
66 10XXZ -0.00353 -0.00177 0.02428 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.00534 -0.27660
68 10YZZ 0.00000 0.00000 0.00000 -0.27660 0.00534
69 10YYZ -0.00353 -0.00177 0.02428 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 -- 0.47529 0.70132 0.70940 0.70940 0.89535
1 1 H 1S 0.00462 0.03188 0.00000 0.00000 -0.15735
2 2S 1.65398 -0.50384 0.00000 0.00000 -0.94542
3 3S 14.78000 -1.32328 0.00000 0.00000 2.99459
4 4S -4.76959 0.60045 0.00000 0.00000 -0.76395
5 5PX 0.00000 0.00000 0.29374 0.23871 0.00000
6 5PY 0.00000 0.00000 -0.23871 0.29374 0.00000
7 5PZ 0.06420 0.27257 0.00000 0.00000 -0.01665
8 6PX 0.00000 0.00000 -0.26514 -0.21547 0.00000
9 6PY 0.00000 0.00000 0.21547 -0.26514 0.00000
10 6PZ 0.79776 -0.73852 0.00000 0.00000 -0.10982
11 7PX 0.00000 0.00000 2.47300 2.00972 0.00000
12 7PY 0.00000 0.00000 -2.00972 2.47300 0.00000
13 7PZ 2.68725 2.38318 0.00000 0.00000 0.83840
14 8XX -0.05836 0.02276 0.00000 0.00000 -0.04845
15 8YY -0.05836 0.02276 0.00000 0.00000 -0.04845
16 8ZZ 0.03609 0.05223 0.00000 0.00000 -0.15235
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.05011 0.04073 0.00000
19 8YZ 0.00000 0.00000 -0.04073 0.05011 0.00000
20 9XX -0.36601 0.00875 0.00000 0.00000 -0.67662
21 9YY -0.36601 0.00875 0.00000 0.00000 -0.67662
22 9ZZ 0.00206 0.73792 0.00000 0.00000 -0.73798
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.54234 0.44074 0.00000
25 9YZ 0.00000 0.00000 -0.44074 0.54234 0.00000
26 10XXX 0.00000 0.00000 0.35912 0.29184 0.00000
27 10YYY 0.00000 0.00000 -0.29184 0.35912 0.00000
28 10ZZZ -0.00726 0.49719 0.00000 0.00000 -0.11999
29 10XYY 0.00000 0.00000 0.16060 0.13052 0.00000
30 10XXY 0.00000 0.00000 -0.13052 0.16060 0.00000
31 10XXZ -0.04320 0.16517 0.00000 0.00000 -0.00054
32 10XZZ 0.00000 0.00000 0.24288 0.19738 0.00000
33 10YZZ 0.00000 0.00000 -0.19738 0.24288 0.00000
34 10YYZ -0.04320 0.16517 0.00000 0.00000 -0.00054
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.00462 0.03188 0.00000 0.00000 -0.15735
37 2S -1.65398 -0.50384 0.00000 0.00000 -0.94542
38 3S -14.78000 -1.32328 0.00000 0.00000 2.99459
39 4S 4.76959 0.60045 0.00000 0.00000 -0.76395
40 5PX 0.00000 0.00000 -0.29374 -0.23871 0.00000
41 5PY 0.00000 0.00000 0.23871 -0.29374 0.00000
42 5PZ 0.06420 -0.27257 0.00000 0.00000 0.01665
43 6PX 0.00000 0.00000 0.26514 0.21547 0.00000
44 6PY 0.00000 0.00000 -0.21547 0.26514 0.00000
45 6PZ 0.79776 0.73852 0.00000 0.00000 0.10982
46 7PX 0.00000 0.00000 -2.47300 -2.00972 0.00000
47 7PY 0.00000 0.00000 2.00972 -2.47300 0.00000
48 7PZ 2.68725 -2.38318 0.00000 0.00000 -0.83840
49 8XX 0.05836 0.02276 0.00000 0.00000 -0.04845
50 8YY 0.05836 0.02276 0.00000 0.00000 -0.04845
51 8ZZ -0.03609 0.05223 0.00000 0.00000 -0.15235
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.05011 0.04073 0.00000
54 8YZ 0.00000 0.00000 -0.04073 0.05011 0.00000
55 9XX 0.36601 0.00875 0.00000 0.00000 -0.67662
56 9YY 0.36601 0.00875 0.00000 0.00000 -0.67662
57 9ZZ -0.00206 0.73792 0.00000 0.00000 -0.73798
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.54234 0.44074 0.00000
60 9YZ 0.00000 0.00000 -0.44074 0.54234 0.00000
61 10XXX 0.00000 0.00000 -0.35912 -0.29184 0.00000
62 10YYY 0.00000 0.00000 0.29184 -0.35912 0.00000
63 10ZZZ -0.00726 -0.49719 0.00000 0.00000 0.11999
64 10XYY 0.00000 0.00000 -0.16060 -0.13052 0.00000
65 10XXY 0.00000 0.00000 0.13052 -0.16060 0.00000
66 10XXZ -0.04320 -0.16517 0.00000 0.00000 0.00054
67 10XZZ 0.00000 0.00000 -0.24288 -0.19738 0.00000
68 10YZZ 0.00000 0.00000 0.19738 -0.24288 0.00000
69 10YYZ -0.04320 -0.16517 0.00000 0.00000 0.00054
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.99951 1.38751 1.56540 1.56540 1.83658
1 1 H 1S -0.03026 0.14530 0.00000 0.00000 0.00000
2 2S 16.04403 8.22438 0.00000 0.00000 0.00000
3 3S 74.96662 18.30920 0.00000 0.00000 0.00000
4 4S -2.94936 2.37507 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.61954 -1.06646 0.00000
6 5PY 0.00000 0.00000 -1.06646 0.61954 0.00000
7 5PZ 0.10711 -0.16732 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 2.40199 4.13470 0.00000
9 6PY 0.00000 0.00000 4.13470 -2.40199 0.00000
10 6PZ 5.65310 1.80307 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.45178 -0.77767 0.00000
12 7PY 0.00000 0.00000 -0.77767 0.45178 0.00000
13 7PZ 20.75864 7.30894 0.00000 0.00000 0.00000
14 8XX -0.09107 0.09848 0.00000 0.00000 -0.07229
15 8YY -0.09107 0.09848 0.00000 0.00000 0.07229
16 8ZZ 0.15439 -0.01136 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00311 0.00535 0.00000
19 8YZ 0.00000 0.00000 0.00535 -0.00311 0.00000
20 9XX 0.54214 1.58601 0.00000 0.00000 0.50280
21 9YY 0.54214 1.58601 0.00000 0.00000 -0.50280
22 9ZZ 3.06174 2.38059 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 -0.01963 -0.03379 0.00000
25 9YZ 0.00000 0.00000 -0.03379 0.01963 0.00000
26 10XXX 0.00000 0.00000 -0.93712 -1.61313 0.00000
27 10YYY 0.00000 0.00000 -1.61313 0.93712 0.00000
28 10ZZZ 0.02892 0.03957 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.41909 -0.72141 0.00000
30 10XXY 0.00000 0.00000 -0.72141 0.41909 0.00000
31 10XXZ -0.05966 0.08203 0.00000 0.00000 -0.01271
32 10XZZ 0.00000 0.00000 -0.43199 -0.74361 0.00000
33 10YZZ 0.00000 0.00000 -0.74361 0.43199 0.00000
34 10YYZ -0.05966 0.08203 0.00000 0.00000 0.01271
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.03026 -0.14530 0.00000 0.00000 0.00000
37 2S -16.04403 -8.22438 0.00000 0.00000 0.00000
38 3S -74.96662 -18.30920 0.00000 0.00000 0.00000
39 4S 2.94936 -2.37507 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -0.61954 -1.06646 0.00000
41 5PY 0.00000 0.00000 -1.06646 0.61954 0.00000
42 5PZ 0.10711 -0.16732 0.00000 0.00000 0.00000
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44 6PY 0.00000 0.00000 4.13470 -2.40199 0.00000
45 6PZ 5.65310 1.80307 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -0.45178 -0.77767 0.00000
47 7PY 0.00000 0.00000 -0.77767 0.45178 0.00000
48 7PZ 20.75864 7.30894 0.00000 0.00000 0.00000
49 8XX 0.09107 -0.09848 0.00000 0.00000 -0.07229
50 8YY 0.09107 -0.09848 0.00000 0.00000 0.07229
51 8ZZ -0.15439 0.01136 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.00311 -0.00535 0.00000
54 8YZ 0.00000 0.00000 -0.00535 0.00311 0.00000
55 9XX -0.54214 -1.58601 0.00000 0.00000 0.50280
56 9YY -0.54214 -1.58601 0.00000 0.00000 -0.50280
57 9ZZ -3.06174 -2.38059 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.01963 0.03379 0.00000
60 9YZ 0.00000 0.00000 0.03379 -0.01963 0.00000
61 10XXX 0.00000 0.00000 -0.93712 -1.61313 0.00000
62 10YYY 0.00000 0.00000 -1.61313 0.93712 0.00000
63 10ZZZ 0.02892 0.03957 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.41909 -0.72141 0.00000
65 10XXY 0.00000 0.00000 -0.72141 0.41909 0.00000
66 10XXZ -0.05966 0.08203 0.00000 0.00000 0.01271
67 10XZZ 0.00000 0.00000 -0.43199 -0.74361 0.00000
68 10YZZ 0.00000 0.00000 -0.74361 0.43199 0.00000
69 10YYZ -0.05966 0.08203 0.00000 0.00000 -0.01271
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 1.83658 2.01119 2.08223 2.08223 2.41634
1 1 H 1S 0.00000 0.00128 0.00000 0.00000 0.00000
2 2S 0.00000 -2.14502 0.00000 0.00000 0.00000
3 3S 0.00000 -1.79636 0.00000 0.00000 0.00000
4 4S 0.00000 0.46795 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.17326 0.32623 0.00000
6 5PY 0.00000 0.00000 0.32623 0.17326 0.00000
7 5PZ 0.00000 0.22502 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -1.16786 2.19895 0.00000
9 6PY 0.00000 0.00000 2.19895 1.16786 0.00000
10 6PZ 0.00000 -0.14190 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -1.55991 2.93714 0.00000
12 7PY 0.00000 0.00000 2.93714 1.55991 0.00000
13 7PZ 0.00000 2.42041 0.00000 0.00000 0.00000
14 8XX 0.00000 0.08294 0.00000 0.00000 0.00000
15 8YY 0.00000 0.08294 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.20674 0.00000 0.00000 0.00000
17 8XY -0.08347 0.00000 0.00000 0.00000 0.02082
18 8XZ 0.00000 0.00000 -0.12012 0.22617 0.00000
19 8YZ 0.00000 0.00000 0.22617 0.12012 0.00000
20 9XX 0.00000 0.14571 0.00000 0.00000 0.00000
21 9YY 0.00000 0.14571 0.00000 0.00000 0.00000
22 9ZZ 0.00000 2.81876 0.00000 0.00000 0.00000
23 9XY 0.58058 0.00000 0.00000 0.00000 1.79665
24 9XZ 0.00000 0.00000 -1.27622 2.40298 0.00000
25 9YZ 0.00000 0.00000 2.40298 1.27622 0.00000
26 10XXX 0.00000 0.00000 -0.13595 0.25598 0.00000
27 10YYY 0.00000 0.00000 0.25598 0.13595 0.00000
28 10ZZZ 0.00000 0.76260 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.06080 0.11448 0.00000
30 10XXY 0.00000 0.00000 0.11448 0.06080 0.00000
31 10XXZ 0.00000 0.14896 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -0.23679 0.44586 0.00000
33 10YZZ 0.00000 0.00000 0.44586 0.23679 0.00000
34 10YYZ 0.00000 0.14896 0.00000 0.00000 0.00000
35 10XYZ -0.01467 0.00000 0.00000 0.00000 0.30485
36 2 H 1S 0.00000 0.00128 0.00000 0.00000 0.00000
37 2S 0.00000 -2.14502 0.00000 0.00000 0.00000
38 3S 0.00000 -1.79636 0.00000 0.00000 0.00000
39 4S 0.00000 0.46795 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.17326 -0.32623 0.00000
41 5PY 0.00000 0.00000 -0.32623 -0.17326 0.00000
42 5PZ 0.00000 -0.22502 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 1.16786 -2.19895 0.00000
44 6PY 0.00000 0.00000 -2.19895 -1.16786 0.00000
45 6PZ 0.00000 0.14190 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 1.55991 -2.93714 0.00000
47 7PY 0.00000 0.00000 -2.93714 -1.55991 0.00000
48 7PZ 0.00000 -2.42041 0.00000 0.00000 0.00000
49 8XX 0.00000 0.08294 0.00000 0.00000 0.00000
50 8YY 0.00000 0.08294 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.20674 0.00000 0.00000 0.00000
52 8XY -0.08347 0.00000 0.00000 0.00000 -0.02082
53 8XZ 0.00000 0.00000 -0.12012 0.22617 0.00000
54 8YZ 0.00000 0.00000 0.22617 0.12012 0.00000
55 9XX 0.00000 0.14571 0.00000 0.00000 0.00000
56 9YY 0.00000 0.14571 0.00000 0.00000 0.00000
57 9ZZ 0.00000 2.81876 0.00000 0.00000 0.00000
58 9XY 0.58058 0.00000 0.00000 0.00000 -1.79665
59 9XZ 0.00000 0.00000 -1.27622 2.40298 0.00000
60 9YZ 0.00000 0.00000 2.40298 1.27622 0.00000
61 10XXX 0.00000 0.00000 0.13595 -0.25598 0.00000
62 10YYY 0.00000 0.00000 -0.25598 -0.13595 0.00000
63 10ZZZ 0.00000 -0.76260 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.06080 -0.11448 0.00000
65 10XXY 0.00000 0.00000 -0.11448 -0.06080 0.00000
66 10XXZ 0.00000 -0.14896 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.23679 -0.44586 0.00000
68 10YZZ 0.00000 0.00000 -0.44586 -0.23679 0.00000
69 10YYZ 0.00000 -0.14896 0.00000 0.00000 0.00000
70 10XYZ 0.01467 0.00000 0.00000 0.00000 0.30485
21 22 23 24 25
V V V V V
Eigenvalues -- 2.41634 2.47047 2.47047 2.65114 2.65140
1 1 H 1S 0.00000 0.00000 0.00000 -0.05561 -0.09290
2 2S 0.00000 0.00000 0.00000 41.23400 -0.37137
3 3S 0.00000 0.00000 0.00000 61.32205 3.02780
4 4S 0.00000 0.00000 0.00000 -1.46953 -0.47002
5 5PX 0.00000 0.05223 -0.10008 0.00000 0.00000
6 5PY 0.00000 -0.10008 -0.05223 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.13796 -0.15408
8 6PX 0.00000 0.20217 -0.38737 0.00000 0.00000
9 6PY 0.00000 -0.38737 -0.20217 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 17.00337 0.55257
11 7PX 0.00000 -0.08051 0.15427 0.00000 0.00000
12 7PY 0.00000 0.15427 0.08051 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 18.16976 1.03026
14 8XX 0.01803 0.00000 0.00000 -0.33702 -0.09849
15 8YY -0.01803 0.00000 0.00000 -0.33702 -0.09849
16 8ZZ 0.00000 0.00000 0.00000 0.50294 -0.28321
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.04546 -0.08712 0.00000 0.00000
19 8YZ 0.00000 -0.08712 -0.04546 0.00000 0.00000
20 9XX 1.55594 0.00000 0.00000 -0.21005 -1.42771
21 9YY -1.55594 0.00000 0.00000 -0.21005 -1.42771
22 9ZZ 0.00000 0.00000 0.00000 7.05031 -0.54337
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 -0.60583 1.16083 0.00000 0.00000
25 9YZ 0.00000 1.16083 0.60583 0.00000 0.00000
26 10XXX 0.00000 0.08845 -0.16948 0.00000 0.00000
27 10YYY 0.00000 -0.16948 -0.08845 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 -0.39110 -0.37496
29 10XYY 0.00000 0.03955 -0.07579 0.00000 0.00000
30 10XXY 0.00000 -0.07579 -0.03955 0.00000 0.00000
31 10XXZ 0.26401 0.00000 0.00000 -0.42249 -0.09325
32 10XZZ 0.00000 -0.09652 0.18494 0.00000 0.00000
33 10YZZ 0.00000 0.18494 0.09652 0.00000 0.00000
34 10YYZ -0.26401 0.00000 0.00000 -0.42249 -0.09325
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00000 0.05561 -0.09291
37 2S 0.00000 0.00000 0.00000 -41.23401 -0.37043
38 3S 0.00000 0.00000 0.00000 -61.32198 3.02921
39 4S 0.00000 0.00000 0.00000 1.46952 -0.47005
40 5PX 0.00000 0.05223 -0.10008 0.00000 0.00000
41 5PY 0.00000 -0.10008 -0.05223 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.13797 0.15408
43 6PX 0.00000 0.20217 -0.38737 0.00000 0.00000
44 6PY 0.00000 -0.38737 -0.20217 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 17.00335 -0.55296
46 7PX 0.00000 -0.08051 0.15427 0.00000 0.00000
47 7PY 0.00000 0.15427 0.08051 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 18.16974 -1.03068
49 8XX -0.01803 0.00000 0.00000 0.33702 -0.09850
50 8YY 0.01803 0.00000 0.00000 0.33702 -0.09850
51 8ZZ 0.00000 0.00000 0.00000 -0.50295 -0.28320
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 -0.04546 0.08712 0.00000 0.00000
54 8YZ 0.00000 0.08712 0.04546 0.00000 0.00000
55 9XX -1.55594 0.00000 0.00000 0.21002 -1.42771
56 9YY 1.55594 0.00000 0.00000 0.21002 -1.42771
57 9ZZ 0.00000 0.00000 0.00000 -7.05033 -0.54321
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.60583 -1.16083 0.00000 0.00000
60 9YZ 0.00000 -1.16083 -0.60583 0.00000 0.00000
61 10XXX 0.00000 0.08845 -0.16947 0.00000 0.00000
62 10YYY 0.00000 -0.16947 -0.08845 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 -0.39110 0.37497
64 10XYY 0.00000 0.03955 -0.07579 0.00000 0.00000
65 10XXY 0.00000 -0.07579 -0.03955 0.00000 0.00000
66 10XXZ 0.26401 0.00000 0.00000 -0.42248 0.09326
67 10XZZ 0.00000 -0.09652 0.18494 0.00000 0.00000
68 10YZZ 0.00000 0.18494 0.09652 0.00000 0.00000
69 10YYZ -0.26401 0.00000 0.00000 -0.42248 0.09326
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 3.09841 3.61159 3.68882 3.68882 3.97389
1 1 H 1S 0.01882 0.04708 0.00000 0.00000 0.00000
2 2S 8.58770 -8.43484 0.00000 0.00000 0.00000
3 3S 8.01675 -0.66561 0.00000 0.00000 0.00000
4 4S 1.89476 0.16571 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -2.14976 -2.62173 -2.33426
6 5PY 0.00000 0.00000 -2.62173 2.14976 0.62395
7 5PZ -0.13639 -3.96331 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 15.23363 18.57810 7.21193
9 6PY 0.00000 0.00000 18.57810 -15.23363 -1.92775
10 6PZ 2.33968 18.10009 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 1.37638 1.67856 -0.69782
12 7PY 0.00000 0.00000 1.67856 -1.37638 0.18653
13 7PZ 4.51509 1.96918 0.00000 0.00000 0.00000
14 8XX 0.21234 0.18231 0.00000 0.00000 0.00000
15 8YY 0.21234 0.18231 0.00000 0.00000 0.00000
16 8ZZ -0.02045 0.57393 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.51377 0.62656 -0.01488
19 8YZ 0.00000 0.00000 0.62656 -0.51377 0.00398
20 9XX 2.31920 -0.40585 0.00000 0.00000 0.00000
21 9YY 2.31920 -0.40585 0.00000 0.00000 0.00000
22 9ZZ 3.49665 7.36046 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 3.95721 4.82599 0.07281
25 9YZ 0.00000 0.00000 4.82599 -3.95721 -0.01946
26 10XXX 0.00000 0.00000 -3.48081 -4.24500 -3.50171
27 10YYY 0.00000 0.00000 -4.24500 3.48081 0.93600
28 10ZZZ 0.27935 -4.48246 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -1.55666 -1.89842 -1.56601
30 10XXY 0.00000 0.00000 -1.89842 1.55666 0.41859
31 10XXZ 0.28048 -2.46667 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -0.97535 -1.18948 -1.55361
33 10YZZ 0.00000 0.00000 -1.18948 0.97535 0.41528
34 10YYZ 0.28048 -2.46667 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.01882 0.04708 0.00000 0.00000 0.00000
37 2S -8.58770 -8.43484 0.00000 0.00000 0.00000
38 3S -8.01675 -0.66561 0.00000 0.00000 0.00000
39 4S -1.89476 0.16571 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 2.14976 2.62173 -2.33426
41 5PY 0.00000 0.00000 2.62173 -2.14976 0.62395
42 5PZ -0.13639 3.96331 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -15.23363 -18.57810 7.21193
44 6PY 0.00000 0.00000 -18.57810 15.23363 -1.92774
45 6PZ 2.33968 -18.10009 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -1.37638 -1.67856 -0.69782
47 7PY 0.00000 0.00000 -1.67856 1.37638 0.18653
48 7PZ 4.51509 -1.96918 0.00000 0.00000 0.00000
49 8XX -0.21234 0.18231 0.00000 0.00000 0.00000
50 8YY -0.21234 0.18231 0.00000 0.00000 0.00000
51 8ZZ 0.02045 0.57393 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.51377 0.62656 0.01488
54 8YZ 0.00000 0.00000 0.62656 -0.51377 -0.00398
55 9XX -2.31920 -0.40585 0.00000 0.00000 0.00000
56 9YY -2.31920 -0.40585 0.00000 0.00000 0.00000
57 9ZZ -3.49665 7.36046 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 3.95721 4.82599 -0.07281
60 9YZ 0.00000 0.00000 4.82599 -3.95721 0.01946
61 10XXX 0.00000 0.00000 3.48081 4.24500 -3.50171
62 10YYY 0.00000 0.00000 4.24500 -3.48081 0.93600
63 10ZZZ 0.27935 4.48246 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 1.55666 1.89842 -1.56601
65 10XXY 0.00000 0.00000 1.89842 -1.55666 0.41859
66 10XXZ 0.28048 2.46667 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.97535 1.18948 -1.55361
68 10YZZ 0.00000 0.00000 1.18948 -0.97535 0.41528
69 10YYZ 0.28048 2.46667 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 -- 3.97389 4.90235 5.42869 5.52791 5.52791
1 1 H 1S 0.00000 -0.13510 0.00673 0.00000 0.00000
2 2S 0.00000 -3.55463 75.07952 0.00000 0.00000
3 3S 0.00000 1.47826 43.01788 0.00000 0.00000
4 4S 0.00000 -0.27171 -0.18871 0.00000 0.00000
5 5PX -0.62395 0.00000 0.00000 0.00000 0.00000
6 5PY -2.33426 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -5.33448 0.10677 0.00000 0.00000
8 6PX 1.92775 0.00000 0.00000 0.00000 0.00000
9 6PY 7.21193 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 19.31030 34.46029 0.00000 0.00000
11 7PX -0.18653 0.00000 0.00000 0.00000 0.00000
12 7PY -0.69782 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.49303 14.03571 0.00000 0.00000
14 8XX 0.00000 -0.02066 -0.51048 0.00000 0.00000
15 8YY 0.00000 -0.02066 -0.51048 0.00000 0.00000
16 8ZZ 0.00000 0.01810 0.97801 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.00398 0.00000 0.00000 0.00000 0.00000
19 8YZ -0.01488 0.00000 0.00000 0.00000 0.00000
20 9XX 0.00000 -0.88144 0.83318 0.00000 0.00000
21 9YY 0.00000 -0.88144 0.83318 0.00000 0.00000
22 9ZZ 0.00000 2.75776 10.41742 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.01946 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.07281 0.00000 0.00000 0.00000 0.00000
26 10XXX -0.93600 0.00000 0.00000 -0.39086 0.22510
27 10YYY -3.50171 0.00000 0.00000 -0.22510 -0.39086
28 10ZZZ 0.00000 -7.39563 -0.87155 0.00000 0.00000
29 10XYY -0.41859 0.00000 0.00000 0.52440 -0.30201
30 10XXY -1.56601 0.00000 0.00000 0.30201 0.52440
31 10XXZ 0.00000 -3.29115 -0.67005 0.00000 0.00000
32 10XZZ -0.41528 0.00000 0.00000 0.00000 0.00000
33 10YZZ -1.55361 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00000 -3.29115 -0.67005 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 -0.13510 -0.00673 0.00000 0.00000
37 2S 0.00000 -3.55463 -75.07952 0.00000 0.00000
38 3S 0.00000 1.47826 -43.01788 0.00000 0.00000
39 4S 0.00000 -0.27171 0.18871 0.00000 0.00000
40 5PX -0.62395 0.00000 0.00000 0.00000 0.00000
41 5PY -2.33426 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00000 5.33448 0.10677 0.00000 0.00000
43 6PX 1.92774 0.00000 0.00000 0.00000 0.00000
44 6PY 7.21193 0.00000 0.00000 0.00000 0.00000
45 6PZ 0.00000 -19.31030 34.46029 0.00000 0.00000
46 7PX -0.18653 0.00000 0.00000 0.00000 0.00000
47 7PY -0.69782 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.49303 14.03571 0.00000 0.00000
49 8XX 0.00000 -0.02066 0.51048 0.00000 0.00000
50 8YY 0.00000 -0.02066 0.51048 0.00000 0.00000
51 8ZZ 0.00000 0.01810 -0.97801 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00398 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.01488 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 -0.88144 -0.83318 0.00000 0.00000
56 9YY 0.00000 -0.88144 -0.83318 0.00000 0.00000
57 9ZZ 0.00000 2.75776 -10.41742 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.01946 0.00000 0.00000 0.00000 0.00000
60 9YZ -0.07281 0.00000 0.00000 0.00000 0.00000
61 10XXX -0.93600 0.00000 0.00000 -0.39086 0.22510
62 10YYY -3.50171 0.00000 0.00000 -0.22510 -0.39086
63 10ZZZ 0.00000 7.39563 -0.87155 0.00000 0.00000
64 10XYY -0.41859 0.00000 0.00000 0.52440 -0.30201
65 10XXY -1.56601 0.00000 0.00000 0.30201 0.52440
66 10XXZ 0.00000 3.29115 -0.67005 0.00000 0.00000
67 10XZZ -0.41528 0.00000 0.00000 0.00000 0.00000
68 10YZZ -1.55361 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 3.29115 -0.67005 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 -- 5.57339 5.57339 6.63022 6.63022 6.65020
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 -5.41972 4.28853 0.00000 0.00000 0.00000
6 5PY -4.28853 -5.41972 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 22.49739 -17.80178 0.00000 0.00000 0.00000
9 6PY 17.80178 22.49739 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.77265 0.61139 0.00000 0.00000 0.00000
12 7PY -0.61139 -0.77265 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8XX 0.00000 0.00000 0.00000 0.10401 0.18397
15 8YY 0.00000 0.00000 0.00000 -0.10401 -0.18397
16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.12010 0.00000 0.00000
18 8XZ 0.37596 -0.29749 0.00000 0.00000 0.00000
19 8YZ 0.29749 0.37596 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 0.00000 -0.13984 1.41018
21 9YY 0.00000 0.00000 0.00000 0.13984 -1.41018
22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 -0.16147 0.00000 0.00000
24 9XZ 2.65380 -2.09990 0.00000 0.00000 0.00000
25 9YZ 2.09990 2.65380 0.00000 0.00000 0.00000
26 10XXX -7.88979 6.24305 0.00000 0.00000 0.00000
27 10YYY -6.24305 -7.88979 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 10XYY -3.52842 2.79198 0.00000 0.00000 0.00000
30 10XXY -2.79198 -3.52842 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 0.00000 0.55121 1.23753
32 10XZZ -3.34258 2.64493 0.00000 0.00000 0.00000
33 10YZZ -2.64493 -3.34258 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 0.00000 -0.55121 -1.23753
35 10XYZ 0.00000 0.00000 0.63648 0.00000 0.00000
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 5.41972 -4.28853 0.00000 0.00000 0.00000
41 5PY 4.28853 5.41972 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 6PX -22.49739 17.80178 0.00000 0.00000 0.00000
44 6PY -17.80178 -22.49739 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PX 0.77265 -0.61139 0.00000 0.00000 0.00000
47 7PY 0.61139 0.77265 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 8XX 0.00000 0.00000 0.00000 0.10401 -0.18397
50 8YY 0.00000 0.00000 0.00000 -0.10401 0.18397
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.12010 0.00000 0.00000
53 8XZ 0.37596 -0.29749 0.00000 0.00000 0.00000
54 8YZ 0.29749 0.37596 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00000 -0.13984 -1.41018
56 9YY 0.00000 0.00000 0.00000 0.13984 1.41018
57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 -0.16147 0.00000 0.00000
59 9XZ 2.65380 -2.09990 0.00000 0.00000 0.00000
60 9YZ 2.09990 2.65380 0.00000 0.00000 0.00000
61 10XXX 7.88979 -6.24305 0.00000 0.00000 0.00000
62 10YYY 6.24305 7.88979 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 10XYY 3.52842 -2.79198 0.00000 0.00000 0.00000
65 10XXY 2.79198 3.52842 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00000 -0.55121 1.23753
67 10XZZ 3.34258 -2.64493 0.00000 0.00000 0.00000
68 10YZZ 2.64493 3.34258 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00000 0.55121 -1.23753
70 10XYZ 0.00000 0.00000 -0.63648 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 6.65021 6.72431 6.88745 6.88745 6.95000
1 1 H 1S 0.00000 -0.51074 0.00000 0.00000 0.00000
2 2S 0.00000 25.03970 0.00000 0.00000 0.00000
3 3S 0.00000 15.39029 0.00000 0.00000 0.00000
4 4S 0.00000 -1.40558 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00001 0.03088
6 5PY 0.00000 0.00000 0.00001 0.00000 -0.66592
7 5PZ 0.00000 0.23737 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00001 -0.00005 -0.00490
9 6PY 0.00000 0.00000 -0.00005 -0.00001 0.10575
10 6PZ 0.00000 14.19261 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00436
12 7PY 0.00000 0.00000 0.00000 0.00000 0.09412
13 7PZ 0.00000 3.48932 0.00000 0.00000 0.00000
14 8XX 0.00000 -0.86105 0.00000 0.00000 0.00000
15 8YY 0.00000 -0.86105 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.81749 0.00000 0.00000 0.00000
17 8XY 0.21243 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 0.01904
19 8YZ 0.00000 0.00000 0.00000 0.00000 -0.41052
20 9XX 0.00000 -1.73111 0.00000 0.00000 0.00000
21 9YY 0.00000 -1.73111 0.00000 0.00000 0.00000
22 9ZZ 0.00000 1.70497 0.00000 0.00000 0.00000
23 9XY 1.62834 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 -0.00001 -0.05852
25 9YZ 0.00000 0.00000 -0.00001 0.00000 1.26209
26 10XXX 0.00000 0.00000 0.17817 -0.80108 0.04331
27 10YYY 0.00000 0.00000 -0.80108 -0.17817 -0.93396
28 10ZZZ 0.00000 -1.51691 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.23904 1.07480 0.01937
30 10XXY 0.00000 0.00000 1.07480 0.23904 -0.41768
31 10XXZ 0.00000 -1.74213 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00001 -0.05895
33 10YZZ 0.00000 0.00000 0.00001 0.00000 1.27127
34 10YYZ 0.00000 -1.74213 0.00000 0.00000 0.00000
35 10XYZ 1.42898 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.51074 0.00000 0.00000 0.00000
37 2S 0.00000 -25.03970 0.00000 0.00000 0.00000
38 3S 0.00000 -15.39029 0.00000 0.00000 0.00000
39 4S 0.00000 1.40558 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -0.00001 0.03088
41 5PY 0.00000 0.00000 -0.00001 0.00000 -0.66592
42 5PZ 0.00000 0.23737 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -0.00001 0.00005 -0.00490
44 6PY 0.00000 0.00000 0.00005 0.00001 0.10575
45 6PZ 0.00000 14.19261 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 -0.00436
47 7PY 0.00000 0.00000 0.00000 0.00000 0.09412
48 7PZ 0.00000 3.48932 0.00000 0.00000 0.00000
49 8XX 0.00000 0.86105 0.00000 0.00000 0.00000
50 8YY 0.00000 0.86105 0.00000 0.00000 0.00000
51 8ZZ 0.00000 -0.81749 0.00000 0.00000 0.00000
52 8XY -0.21243 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 -0.01904
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.41052
55 9XX 0.00000 1.73111 0.00000 0.00000 0.00000
56 9YY 0.00000 1.73111 0.00000 0.00000 0.00000
57 9ZZ 0.00000 -1.70497 0.00000 0.00000 0.00000
58 9XY -1.62834 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.00001 0.05852
60 9YZ 0.00000 0.00000 -0.00001 0.00000 -1.26208
61 10XXX 0.00000 0.00000 -0.17817 0.80108 0.04331
62 10YYY 0.00000 0.00000 0.80108 0.17817 -0.93396
63 10ZZZ 0.00000 -1.51691 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.23904 -1.07480 0.01937
65 10XXY 0.00000 0.00000 -1.07480 -0.23904 -0.41768
66 10XXZ 0.00000 -1.74213 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.00001 -0.05895
68 10YZZ 0.00000 0.00000 -0.00001 0.00000 1.27127
69 10YYZ 0.00000 -1.74213 0.00000 0.00000 0.00000
70 10XYZ 1.42898 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 6.95000 7.01320 7.23644 7.23644 7.59930
1 1 H 1S 0.00000 0.53988 0.00000 0.00000 0.00000
2 2S 0.00000 -7.69637 0.00000 0.00000 0.00000
3 3S 0.00000 -1.83179 0.00000 0.00000 0.00000
4 4S 0.00000 0.29659 0.00000 0.00000 0.00000
5 5PX -0.66592 0.00000 -2.04481 1.48994 0.00000
6 5PY -0.03088 0.00000 -1.48994 -2.04481 0.00000
7 5PZ 0.00000 -3.20548 0.00000 0.00000 0.00000
8 6PX 0.10575 0.00000 17.77794 -12.95379 0.00000
9 6PY 0.00490 0.00000 12.95379 17.77794 0.00000
10 6PZ 0.00000 13.56562 0.00000 0.00000 0.00000
11 7PX 0.09412 0.00000 1.38088 -1.00617 0.00000
12 7PY 0.00436 0.00000 1.00617 1.38088 0.00000
13 7PZ 0.00000 0.85127 0.00000 0.00000 0.00000
14 8XX 0.00000 0.35247 0.00000 0.00000 0.70498
15 8YY 0.00000 0.35247 0.00000 0.00000 -0.70498
16 8ZZ 0.00000 1.38123 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.41052 0.00000 1.08876 -0.79332 0.00000
19 8YZ -0.01904 0.00000 0.79332 1.08876 0.00000
20 9XX 0.00000 0.62378 0.00000 0.00000 -0.26983
21 9YY 0.00000 0.62378 0.00000 0.00000 0.26983
22 9ZZ 0.00000 5.78144 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 1.26209 0.00000 4.36321 -3.17922 0.00000
25 9YZ 0.05852 0.00000 3.17922 4.36321 0.00000
26 10XXX -0.93396 0.00000 -4.62475 3.36979 0.00000
27 10YYY -0.04331 0.00000 -3.36979 -4.62475 0.00000
28 10ZZZ 0.00000 -2.40305 0.00000 0.00000 0.00000
29 10XYY -0.41768 0.00000 -2.06825 1.50702 0.00000
30 10XXY -0.01937 0.00000 -1.50702 -2.06825 0.00000
31 10XXZ 0.00000 -2.25955 0.00000 0.00000 -0.34907
32 10XZZ 1.27127 0.00000 -0.21422 0.15609 0.00000
33 10YZZ 0.05895 0.00000 -0.15609 -0.21422 0.00000
34 10YYZ 0.00000 -2.25955 0.00000 0.00000 0.34907
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.53988 0.00000 0.00000 0.00000
37 2S 0.00000 -7.69637 0.00000 0.00000 0.00000
38 3S 0.00000 -1.83179 0.00000 0.00000 0.00000
39 4S 0.00000 0.29659 0.00000 0.00000 0.00000
40 5PX -0.66592 0.00000 2.04481 -1.48994 0.00000
41 5PY -0.03088 0.00000 1.48994 2.04481 0.00000
42 5PZ 0.00000 3.20548 0.00000 0.00000 0.00000
43 6PX 0.10575 0.00000 -17.77794 12.95379 0.00000
44 6PY 0.00490 0.00000 -12.95379 -17.77794 0.00000
45 6PZ 0.00000 -13.56562 0.00000 0.00000 0.00000
46 7PX 0.09412 0.00000 -1.38088 1.00617 0.00000
47 7PY 0.00436 0.00000 -1.00617 -1.38088 0.00000
48 7PZ 0.00000 -0.85127 0.00000 0.00000 0.00000
49 8XX 0.00000 0.35247 0.00000 0.00000 0.70498
50 8YY 0.00000 0.35247 0.00000 0.00000 -0.70498
51 8ZZ 0.00000 1.38123 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.41052 0.00000 1.08876 -0.79332 0.00000
54 8YZ 0.01904 0.00000 0.79332 1.08876 0.00000
55 9XX 0.00000 0.62378 0.00000 0.00000 -0.26983
56 9YY 0.00000 0.62378 0.00000 0.00000 0.26983
57 9ZZ 0.00000 5.78144 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -1.26208 0.00000 4.36321 -3.17922 0.00000
60 9YZ -0.05852 0.00000 3.17922 4.36321 0.00000
61 10XXX -0.93396 0.00000 4.62475 -3.36979 0.00000
62 10YYY -0.04331 0.00000 3.36979 4.62475 0.00000
63 10ZZZ 0.00000 2.40305 0.00000 0.00000 0.00000
64 10XYY -0.41768 0.00000 2.06825 -1.50702 0.00000
65 10XXY -0.01937 0.00000 1.50702 2.06825 0.00000
66 10XXZ 0.00000 2.25955 0.00000 0.00000 0.34907
67 10XZZ 1.27127 0.00000 0.21422 -0.15609 0.00000
68 10YZZ 0.05895 0.00000 0.15609 0.21422 0.00000
69 10YYZ 0.00000 2.25955 0.00000 0.00000 -0.34907
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 7.59931 8.55575 8.68914 8.84297 8.84297
1 1 H 1S 0.00000 0.51173 -0.18597 0.00000 0.00000
2 2S 0.00000 2.61061 77.93571 0.00000 0.00000
3 3S 0.00000 -0.83948 10.73828 0.00000 0.00000
4 4S 0.00000 0.08286 0.28767 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -1.24858 0.02136
6 5PY 0.00000 0.00000 0.00000 -0.02136 -1.24858
7 5PZ 0.00000 0.98824 -2.85899 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 5.78635 -0.09898
9 6PY 0.00000 0.00000 0.00000 0.09898 5.78635
10 6PZ 0.00000 -4.08773 50.85408 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.40253 0.00689
12 7PY 0.00000 0.00000 0.00000 -0.00689 -0.40253
13 7PZ 0.00000 -1.22159 4.37470 0.00000 0.00000
14 8XX 0.00000 -0.47585 -0.66926 0.00000 0.00000
15 8YY 0.00000 -0.47585 -0.66926 0.00000 0.00000
16 8ZZ 0.00000 0.29606 2.57027 0.00000 0.00000
17 8XY 0.81404 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.27594 -0.00472
19 8YZ 0.00000 0.00000 0.00000 0.00472 0.27594
20 9XX 0.00000 0.76570 2.41677 0.00000 0.00000
21 9YY 0.00000 0.76570 2.41677 0.00000 0.00000
22 9ZZ 0.00000 -2.11647 9.51780 0.00000 0.00000
23 9XY -0.31157 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.16550 -0.00283
25 9YZ 0.00000 0.00000 0.00000 0.00283 0.16550
26 10XXX 0.00000 0.00000 0.00000 -3.45784 0.05915
27 10YYY 0.00000 0.00000 0.00000 -0.05915 -3.45784
28 10ZZZ 0.00000 0.25567 -9.04924 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -1.54639 0.02645
30 10XXY 0.00000 0.00000 0.00000 -0.02645 -1.54639
31 10XXZ 0.00000 0.64395 -2.88963 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.98579 0.01686
33 10YZZ 0.00000 0.00000 0.00000 -0.01686 -0.98579
34 10YYZ 0.00000 0.64395 -2.88963 0.00000 0.00000
35 10XYZ -0.40308 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.51173 0.18597 0.00000 0.00000
37 2S 0.00000 2.61061 -77.93571 0.00000 0.00000
38 3S 0.00000 -0.83948 -10.73828 0.00000 0.00000
39 4S 0.00000 0.08286 -0.28767 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -1.24858 0.02136
41 5PY 0.00000 0.00000 0.00000 -0.02136 -1.24858
42 5PZ 0.00000 -0.98824 -2.85899 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 5.78635 -0.09898
44 6PY 0.00000 0.00000 0.00000 0.09898 5.78635
45 6PZ 0.00000 4.08773 50.85408 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.40253 0.00689
47 7PY 0.00000 0.00000 0.00000 -0.00689 -0.40253
48 7PZ 0.00000 1.22159 4.37470 0.00000 0.00000
49 8XX 0.00000 -0.47585 0.66926 0.00000 0.00000
50 8YY 0.00000 -0.47585 0.66926 0.00000 0.00000
51 8ZZ 0.00000 0.29606 -2.57027 0.00000 0.00000
52 8XY 0.81404 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.27594 0.00472
54 8YZ 0.00000 0.00000 0.00000 -0.00472 -0.27594
55 9XX 0.00000 0.76570 -2.41677 0.00000 0.00000
56 9YY 0.00000 0.76570 -2.41677 0.00000 0.00000
57 9ZZ 0.00000 -2.11647 -9.51780 0.00000 0.00000
58 9XY -0.31157 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.16550 0.00283
60 9YZ 0.00000 0.00000 0.00000 -0.00283 -0.16550
61 10XXX 0.00000 0.00000 0.00000 -3.45784 0.05915
62 10YYY 0.00000 0.00000 0.00000 -0.05915 -3.45784
63 10ZZZ 0.00000 -0.25567 -9.04924 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -1.54639 0.02645
65 10XXY 0.00000 0.00000 0.00000 -0.02645 -1.54639
66 10XXZ 0.00000 -0.64395 -2.88963 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.98579 0.01686
68 10YZZ 0.00000 0.00000 0.00000 -0.01686 -0.98579
69 10YYZ 0.00000 -0.64395 -2.88963 0.00000 0.00000
70 10XYZ 0.40308 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 9.37141 9.85734 9.85734 10.45048 10.45048
1 1 H 1S -0.20404 0.00000 0.00000 0.00000 0.00000
2 2S -2.74246 0.00000 0.00000 0.00000 0.00000
3 3S 0.98385 0.00000 0.00000 0.00000 0.00000
4 4S -0.15468 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -3.09340 2.26110 -0.69086 -0.59615
6 5PY 0.00000 -2.26110 -3.09340 0.59615 -0.69086
7 5PZ -3.50792 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 14.37669 -10.50852 -1.03530 -0.89336
9 6PY 0.00000 10.50852 14.37669 0.89336 -1.03530
10 6PZ 15.93687 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.55553 0.40606 0.08466 0.07306
12 7PY 0.00000 -0.40606 -0.55553 -0.07306 0.08466
13 7PZ -0.00161 0.00000 0.00000 0.00000 0.00000
14 8XX 0.15205 0.00000 0.00000 0.00000 0.00000
15 8YY 0.15205 0.00000 0.00000 0.00000 0.00000
16 8ZZ -0.47522 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.28119 0.20553 0.48882 0.42180
19 8YZ 0.00000 -0.20553 -0.28119 -0.42180 0.48882
20 9XX -0.75485 0.00000 0.00000 0.00000 0.00000
21 9YY -0.75485 0.00000 0.00000 0.00000 0.00000
22 9ZZ 2.46322 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 1.26584 -0.92526 0.37045 0.31966
25 9YZ 0.00000 0.92526 1.26584 -0.31966 0.37045
26 10XXX 0.00000 -6.17426 4.51302 0.20178 0.17412
27 10YYY 0.00000 -4.51302 -6.17426 -0.17412 0.20178
28 10ZZZ -6.19500 0.00000 0.00000 0.00000 0.00000
29 10XYY 0.00000 -2.76121 2.01828 0.09024 0.07787
30 10XXY 0.00000 -2.01828 -2.76121 -0.07787 0.09024
31 10XXZ -3.22465 0.00000 0.00000 0.00000 0.00000
32 10XZZ 0.00000 -2.51417 1.83772 1.25343 1.08159
33 10YZZ 0.00000 -1.83772 -2.51417 -1.08159 1.25343
34 10YYZ -3.22465 0.00000 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.20404 0.00000 0.00000 0.00000 0.00000
37 2S -2.74246 0.00000 0.00000 0.00000 0.00000
38 3S 0.98385 0.00000 0.00000 0.00000 0.00000
39 4S -0.15468 0.00000 0.00000 0.00000 0.00000
40 5PX 0.00000 3.09340 -2.26110 -0.69086 -0.59615
41 5PY 0.00000 2.26110 3.09340 0.59615 -0.69086
42 5PZ 3.50792 0.00000 0.00000 0.00000 0.00000
43 6PX 0.00000 -14.37669 10.50852 -1.03530 -0.89336
44 6PY 0.00000 -10.50852 -14.37669 0.89336 -1.03530
45 6PZ -15.93687 0.00000 0.00000 0.00000 0.00000
46 7PX 0.00000 0.55553 -0.40606 0.08466 0.07306
47 7PY 0.00000 0.40606 0.55553 -0.07306 0.08466
48 7PZ 0.00161 0.00000 0.00000 0.00000 0.00000
49 8XX 0.15205 0.00000 0.00000 0.00000 0.00000
50 8YY 0.15205 0.00000 0.00000 0.00000 0.00000
51 8ZZ -0.47522 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 -0.28119 0.20553 -0.48882 -0.42180
54 8YZ 0.00000 -0.20553 -0.28119 0.42180 -0.48882
55 9XX -0.75485 0.00000 0.00000 0.00000 0.00000
56 9YY -0.75485 0.00000 0.00000 0.00000 0.00000
57 9ZZ 2.46322 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 1.26584 -0.92526 -0.37045 -0.31966
60 9YZ 0.00000 0.92526 1.26584 0.31966 -0.37045
61 10XXX 0.00000 6.17426 -4.51302 0.20178 0.17412
62 10YYY 0.00000 4.51302 6.17426 -0.17412 0.20178
63 10ZZZ 6.19500 0.00000 0.00000 0.00000 0.00000
64 10XYY 0.00000 2.76121 -2.01828 0.09024 0.07787
65 10XXY 0.00000 2.01828 2.76121 -0.07787 0.09024
66 10XXZ 3.22465 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 2.51417 -1.83772 1.25343 1.08159
68 10YZZ 0.00000 1.83772 2.51417 -1.08159 1.25343
69 10YYZ 3.22465 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 -- 10.99612 11.06358 11.06360 13.25030 13.48248
1 1 H 1S 0.00511 0.00000 0.00000 -0.40237 -0.61951
2 2S 21.12753 0.00000 0.00000 52.23216 7.91745
3 3S 20.65756 0.00000 0.00000 15.63214 2.06922
4 4S -0.30745 0.00000 0.00000 -0.98002 -0.29209
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 3.19982 0.00000 0.00000 1.06014 0.36335
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 -3.51133 0.00000 0.00000 26.81558 -2.63400
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 6.23422 0.00000 0.00000 4.09569 -0.28101
14 8XX -0.62609 1.46795 0.00000 -2.65405 -1.57266
15 8YY -0.62609 -1.46795 0.00000 -2.65405 -1.57266
16 8ZZ 0.68580 0.00000 0.00000 0.76645 -3.33114
17 8XY 0.00000 0.00000 1.69504 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 -1.45820 0.59500 0.00000 -1.34232 -1.40325
21 9YY -1.45820 -0.59500 0.00000 -1.34232 -1.40325
22 9ZZ 1.44980 0.00000 0.00000 3.60913 -2.94161
23 9XY 0.00000 0.00000 0.68705 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 6.95124 0.00000 0.00000 -3.14606 -0.62986
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 2.56168 1.20583 0.00000 -1.76705 0.34248
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 2.56168 -1.20583 0.00000 -1.76705 0.34248
35 10XYZ 0.00000 0.00000 1.39238 0.00000 0.00000
36 2 H 1S -0.00511 0.00000 0.00000 0.40237 -0.61951
37 2S -21.12753 0.00000 0.00000 -52.23216 7.91746
38 3S -20.65756 0.00000 0.00000 -15.63214 2.06922
39 4S 0.30745 0.00000 0.00000 0.98002 -0.29209
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 3.19982 0.00000 0.00000 1.06014 -0.36335
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 -3.51133 0.00000 0.00000 26.81558 2.63400
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 6.23422 0.00000 0.00000 4.09569 0.28101
49 8XX 0.62609 -1.46795 0.00000 2.65405 -1.57266
50 8YY 0.62609 1.46795 0.00000 2.65405 -1.57266
51 8ZZ -0.68580 0.00000 0.00000 -0.76645 -3.33114
52 8XY 0.00000 0.00000 -1.69504 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 1.45820 -0.59500 0.00000 1.34232 -1.40325
56 9YY 1.45820 0.59500 0.00000 1.34232 -1.40325
57 9ZZ -1.44980 0.00000 0.00000 -3.60913 -2.94161
58 9XY 0.00000 0.00000 -0.68705 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 6.95124 0.00000 0.00000 -3.14606 0.62986
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 2.56168 1.20583 0.00000 -1.76705 -0.34248
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 2.56168 -1.20583 0.00000 -1.76705 -0.34248
70 10XYZ 0.00000 0.00000 1.39238 0.00000 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 14.86191 14.86191 18.01770 27.07214 33.88922
1 1 H 1S 0.00000 0.00000 0.59495 -5.16134 -6.19577
2 2S 0.00000 0.00000 127.57739 9.22328 8.19711
3 3S 0.00000 0.00000 13.38664 2.70794 0.40950
4 4S 0.00000 0.00000 1.94233 -0.32110 -1.06919
5 5PX -2.30832 2.49995 0.00000 0.00000 0.00000
6 5PY 2.49995 2.30832 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -22.02499 0.67595 -2.62683
8 6PX -2.37140 2.56827 0.00000 0.00000 0.00000
9 6PY 2.56827 2.37140 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 124.51051 -1.06542 -0.66538
11 7PX -0.80920 0.87637 0.00000 0.00000 0.00000
12 7PY 0.87637 0.80920 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 7.99072 1.04561 -1.21095
14 8XX 0.00000 0.00000 -1.16478 -3.31796 -3.03804
15 8YY 0.00000 0.00000 -1.16478 -3.31796 -3.03804
16 8ZZ 0.00000 0.00000 1.60046 -1.80156 -4.88065
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -2.40736 2.60721 0.00000 0.00000 0.00000
19 8YZ 2.60721 2.40736 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 10.41546 -2.41905 -2.57781
21 9YY 0.00000 0.00000 10.41546 -2.41905 -2.57781
22 9ZZ 0.00000 0.00000 25.07835 -0.88379 -2.95317
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ -1.47645 1.59902 0.00000 0.00000 0.00000
25 9YZ 1.59902 1.47645 0.00000 0.00000 0.00000
26 10XXX -0.40593 0.43962 0.00000 0.00000 0.00000
27 10YYY 0.43962 0.40593 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 -33.38560 2.21859 -0.47176
29 10XYY -0.18154 0.19661 0.00000 0.00000 0.00000
30 10XXY 0.19661 0.18154 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 -15.96889 0.34417 0.26599
32 10XZZ -1.44583 1.56586 0.00000 0.00000 0.00000
33 10YZZ 1.56586 1.44583 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 -15.96889 0.34417 0.26599
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 -0.59495 -5.16134 6.19577
37 2S 0.00000 0.00000-127.57739 9.22328 -8.19711
38 3S 0.00000 0.00000 -13.38664 2.70794 -0.40950
39 4S 0.00000 0.00000 -1.94233 -0.32110 1.06919
40 5PX 2.30832 -2.49995 0.00000 0.00000 0.00000
41 5PY -2.49995 -2.30832 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 -22.02499 -0.67595 -2.62683
43 6PX 2.37140 -2.56827 0.00000 0.00000 0.00000
44 6PY -2.56827 -2.37140 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 124.51051 1.06542 -0.66538
46 7PX 0.80920 -0.87637 0.00000 0.00000 0.00000
47 7PY -0.87637 -0.80920 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 7.99072 -1.04561 -1.21095
49 8XX 0.00000 0.00000 1.16478 -3.31796 3.03804
50 8YY 0.00000 0.00000 1.16478 -3.31796 3.03804
51 8ZZ 0.00000 0.00000 -1.60046 -1.80156 4.88065
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ -2.40736 2.60721 0.00000 0.00000 0.00000
54 8YZ 2.60721 2.40736 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 -10.41546 -2.41905 2.57781
56 9YY 0.00000 0.00000 -10.41546 -2.41905 2.57781
57 9ZZ 0.00000 0.00000 -25.07835 -0.88379 2.95317
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -1.47645 1.59902 0.00000 0.00000 0.00000
60 9YZ 1.59902 1.47645 0.00000 0.00000 0.00000
61 10XXX 0.40593 -0.43962 0.00000 0.00000 0.00000
62 10YYY -0.43962 -0.40593 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 -33.38560 -2.21859 -0.47176
64 10XYY 0.18154 -0.19661 0.00000 0.00000 0.00000
65 10XXY -0.19661 -0.18154 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 -15.96889 -0.34417 0.26599
67 10XZZ 1.44583 -1.56586 0.00000 0.00000 0.00000
68 10YZZ -1.56586 -1.44583 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 -15.96889 -0.34417 0.26599
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 H 1S 0.00877
2 2S 0.01923 0.04216
3 3S 0.02150 0.04716 0.05275
4 4S 0.00716 0.01570 0.01757 0.00585
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 0.00130 0.00286 0.00319 0.00106 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 -0.00146 -0.00320 -0.00358 -0.00119 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 0.00060 0.00133 0.00148 0.00049 0.00000
14 8XX 0.00006 0.00014 0.00015 0.00005 0.00000
15 8YY 0.00006 0.00014 0.00015 0.00005 0.00000
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31 10XXZ 0.00001
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51 8ZZ 0.00001 0.00000 0.00000 0.00001 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
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55 9XX 0.00001 0.00000 0.00000 0.00001 0.00000
56 9YY 0.00001 0.00000 0.00000 0.00001 0.00000
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36 37 38 39 40
36 2 H 1S 0.00877
37 2S 0.01923 0.04216
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39 4S 0.00716 0.01570 0.01757 0.00585
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41 5PY 0.00000
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50 8YY 0.00000 -0.00001 0.00000 0.00000 0.00001
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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 -0.00002 0.00000 0.00000 0.00002
56 9YY 0.00000 -0.00002 0.00000 0.00000 0.00002
57 9ZZ 0.00000 0.00010 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
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54 8YZ 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 0.00001
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 0.00001 0.00000 0.00000 0.00000 0.00000
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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
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63 10ZZZ -0.00003 0.00000 0.00000 0.00000 -0.00001
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 -0.00001 0.00000 0.00000 0.00000 -0.00001
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 -0.00001 0.00000 0.00000 0.00000 -0.00001
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 9YY 0.00000
57 9ZZ -0.00001 0.00005
58 9XY 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ -0.00001 0.00005 0.00000 0.00000 0.00000
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65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ -0.00001 0.00002 0.00000 0.00000 0.00000
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69 10YYZ -0.00001 0.00002 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 0.00006
64 10XYY 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10XXZ 0.00001
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69 10YYZ 0.00001 0.00000 0.00000 0.00001
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 0.01753
2 2S 0.02738 0.08432
3 3S 0.01651 0.07516 0.10550
4 4S 0.00270 0.01472 0.02878 0.01170
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12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8XX 0.00005 0.00019 0.00016 0.00003 0.00000
15 8YY 0.00005 0.00019 0.00016 0.00003 0.00000
16 8ZZ 0.00029 0.00105 0.00085 0.00015 0.00000
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30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
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32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
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35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00420 0.01557 0.01335 0.00250 0.00000
37 2S 0.01557 0.05906 0.06315 0.01370 0.00000
38 3S 0.01335 0.06315 0.09402 0.02711 0.00000
39 4S 0.00250 0.01370 0.02711 0.01124 0.00000
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41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00127 0.00204 0.00070 0.00005 0.00000
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48 7PZ 0.00037 0.00137 0.00125 0.00017 0.00000
49 8XX 0.00002 0.00011 0.00013 0.00003 0.00000
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54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00002 0.00024 0.00043 0.00012 0.00000
56 9YY 0.00002 0.00024 0.00043 0.00012 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 0.00090 0.00178 0.00084 0.00007 0.00000
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65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00013 0.00052 0.00028 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 0.00013 0.00052 0.00028 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 0.00039
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.00032 0.00000 0.00000 0.00049
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 0.00006 0.00000 0.00000 -0.00014
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 0.00012 0.00000 0.00000 -0.00022
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 0.00004 0.00000 0.00000 -0.00007
32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
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34 10YYZ 0.00000 0.00004 0.00000 0.00000 -0.00007
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00127 0.00000 0.00000 -0.00160
37 2S 0.00000 0.00204 0.00000 0.00000 -0.00375
38 3S 0.00000 0.00070 0.00000 0.00000 -0.00191
39 4S 0.00000 0.00005 0.00000 0.00000 -0.00017
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 0.00015 0.00000 0.00000 -0.00002
43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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45 6PZ 0.00000 -0.00002 0.00000 0.00000 -0.00008
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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 -0.00004
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 0.00000 0.00000 -0.00001
56 9YY 0.00000 0.00000 0.00000 0.00000 -0.00001
57 9ZZ 0.00000 0.00004 0.00000 0.00000 -0.00004
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69 10YYZ 0.00001 0.00000 0.00000 0.00002
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 H 1S 0.10117 0.05059 0.05059 0.00000
2 2S 0.35588 0.17794 0.17794 0.00000
3 3S 0.42467 0.21234 0.21234 0.00000
4 4S 0.11242 0.05621 0.05621 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00455 0.00227 0.00227 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00787 -0.00393 -0.00393 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00323 0.00162 0.00162 0.00000
14 8XX 0.00072 0.00036 0.00036 0.00000
15 8YY 0.00072 0.00036 0.00036 0.00000
16 8ZZ 0.00455 0.00227 0.00227 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000
19 8YZ 0.00000 0.00000 0.00000 0.00000
20 9XX 0.00185 0.00092 0.00092 0.00000
21 9YY 0.00185 0.00092 0.00092 0.00000
22 9ZZ -0.00952 -0.00476 -0.00476 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.00000 0.00000 0.00000 0.00000
26 10XXX 0.00000 0.00000 0.00000 0.00000
27 10YYY 0.00000 0.00000 0.00000 0.00000
28 10ZZZ 0.00373 0.00186 0.00186 0.00000
29 10XYY 0.00000 0.00000 0.00000 0.00000
30 10XXY 0.00000 0.00000 0.00000 0.00000
31 10XXZ 0.00103 0.00051 0.00051 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00103 0.00051 0.00051 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.10117 0.05059 0.05059 0.00000
37 2S 0.35588 0.17794 0.17794 0.00000
38 3S 0.42467 0.21234 0.21234 0.00000
39 4S 0.11242 0.05621 0.05621 0.00000
40 5PX 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00455 0.00227 0.00227 0.00000
43 6PX 0.00000 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000
45 6PZ -0.00787 -0.00393 -0.00393 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00323 0.00162 0.00162 0.00000
49 8XX 0.00072 0.00036 0.00036 0.00000
50 8YY 0.00072 0.00036 0.00036 0.00000
51 8ZZ 0.00455 0.00227 0.00227 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00185 0.00092 0.00092 0.00000
56 9YY 0.00185 0.00092 0.00092 0.00000
57 9ZZ -0.00952 -0.00476 -0.00476 0.00000
58 9XY 0.00000 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
61 10XXX 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 0.00373 0.00186 0.00186 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00103 0.00051 0.00051 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00103 0.00051 0.00051 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 H 0.551496 0.448504
2 H 0.448504 0.551496
Atomic-Atomic Spin Densities.
1 2
1 H 0.000000 0.000000
2 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 H 0.000000 0.000000
2 H 0.000000 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
Electronic spatial extent (au): <R**2>= 4.5972
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= -1.7606 YY= -1.7606 ZZ= -1.4614
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0997 YY= -0.0997 ZZ= 0.1994
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0961 XYY= 0.0000
XXY= 0.0000 XXZ= -0.4402 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.4402 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1.5765 YYYY= -1.5765 ZZZZ= -2.4116 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.5255 XXZZ= -0.6884 YYZZ= -0.6884
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.058354417180D+00 E-N=-4.324611372243D+00 KE= 1.450339859882D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -0.563187 0.725170
2 V 0.116935 0.217502
3 V 0.151016 0.332423
4 V 0.387184 0.578240
5 V 0.387184 0.578240
6 V 0.475291 0.757025
7 V 0.701321 0.877975
8 V 0.709403 0.821643
9 V 0.709403 0.821643
10 V 0.895353 1.286788
11 V 0.999512 1.130810
12 V 1.387511 1.897844
13 V 1.565403 1.944715
14 V 1.565403 1.944715
15 V 1.836585 2.111164
16 V 1.836585 2.111164
17 V 2.011187 2.375931
18 V 2.082231 2.329981
19 V 2.082231 2.329981
20 V 2.416345 2.618236
21 V 2.416345 2.618236
22 V 2.470472 2.703122
23 V 2.470472 2.703122
24 V 2.651142 2.842832
25 V 2.651402 3.313396
26 V 3.098407 3.956828
27 V 3.611587 3.938626
28 V 3.688821 3.996768
29 V 3.688821 3.996768
30 V 3.973889 4.553458
31 V 3.973889 4.553458
32 V 4.902349 5.497096
33 V 5.428694 5.869247
34 V 5.527907 5.982495
35 V 5.527907 5.982495
36 V 5.573388 6.058831
37 V 5.573388 6.058831
38 V 6.630223 7.216533
39 V 6.630224 7.216533
40 V 6.650205 7.074351
41 V 6.650205 7.074351
42 V 6.724307 7.883234
43 V 6.887451 7.292898
44 V 6.887451 7.292898
45 V 6.950002 7.446678
46 V 6.950002 7.446678
47 V 7.013202 7.899637
48 V 7.236444 7.653199
49 V 7.236444 7.653199
50 V 7.599299 8.301763
51 V 7.599309 8.301763
52 V 8.555750 9.907574
53 V 8.689144 9.340016
54 V 8.842966 9.876097
55 V 8.842966 9.876097
56 V 9.371405 10.224899
57 V 9.857335 10.669601
58 V 9.857335 10.669601
59 V 10.450478 11.319505
60 V 10.450478 11.319505
61 V 10.996119 11.862976
62 V 11.063580 11.845730
63 V 11.063599 11.845730
64 V 13.250299 14.923051
65 V 13.482478 14.944222
66 V 14.861914 15.941540
67 V 14.861914 15.941540
68 V 18.017703 19.299167
69 V 27.072136 31.082300
70 V 33.889224 38.940976
Orbital energies and kinetic energies (beta):
1 2
1 O -0.563187 0.725170
2 V 0.116935 0.217502
3 V 0.151016 0.332423
4 V 0.387184 0.578240
5 V 0.387184 0.578240
6 V 0.475291 0.757025
7 V 0.701321 0.877975
8 V 0.709403 0.821643
9 V 0.709403 0.821643
10 V 0.895353 1.286788
11 V 0.999512 1.130810
12 V 1.387511 1.897844
13 V 1.565403 1.944715
14 V 1.565403 1.944715
15 V 1.836585 2.111164
16 V 1.836585 2.111164
17 V 2.011187 2.375931
18 V 2.082231 2.329981
19 V 2.082231 2.329981
20 V 2.416345 2.618236
21 V 2.416345 2.618236
22 V 2.470472 2.703122
23 V 2.470472 2.703122
24 V 2.651142 2.842832
25 V 2.651402 3.313396
26 V 3.098407 3.956828
27 V 3.611587 3.938626
28 V 3.688821 3.996768
29 V 3.688821 3.996768
30 V 3.973889 4.553458
31 V 3.973889 4.553458
32 V 4.902349 5.497096
33 V 5.428694 5.869247
34 V 5.527907 5.982495
35 V 5.527907 5.982495
36 V 5.573388 6.058831
37 V 5.573388 6.058831
38 V 6.630223 7.216533
39 V 6.630224 7.216533
40 V 6.650205 7.074351
41 V 6.650205 7.074351
42 V 6.724307 7.883234
43 V 6.887451 7.292898
44 V 6.887451 7.292898
45 V 6.950002 7.446678
46 V 6.950002 7.446678
47 V 7.013202 7.899637
48 V 7.236444 7.653199
49 V 7.236444 7.653199
50 V 7.599299 8.301763
51 V 7.599309 8.301763
52 V 8.555750 9.907574
53 V 8.689144 9.340016
54 V 8.842966 9.876097
55 V 8.842966 9.876097
56 V 9.371405 10.224899
57 V 9.857335 10.669601
58 V 9.857335 10.669601
59 V 10.450478 11.319505
60 V 10.450478 11.319505
61 V 10.996119 11.862976
62 V 11.063580 11.845730
63 V 11.063599 11.845730
64 V 13.250299 14.923051
65 V 13.482478 14.944222
66 V 14.861914 15.941540
67 V 14.861914 15.941540
68 V 18.017703 19.299167
69 V 27.072136 31.082300
70 V 33.889224 38.940976
Total kinetic energy from orbitals= 1.450339859882D+00
Leave Link 601 at Tue Feb 23 09:56:18 2021, 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 Tue Feb 23 09:56:18 2021, 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 Tue Feb 23 09:56:18 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 09:56:18 2021, 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= 9.95D-06 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 09:56:18 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:56:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:56:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.866954067476024
Leave Link 401 at Tue Feb 23 09:56:18 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338512.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.13189556187401
DIIS: error= 1.07D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13189556187401 IErMin= 1 ErrMin= 1.07D-02
ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-03 BMatP= 4.92D-03
IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Recover alternate guess density for next cycle.
RMSDP=3.64D-04 MaxDP=7.41D-03 OVMax= 0.00D+00
Cycle 2 Pass 0 IDiag 1:
E= -1.13040178999931 Delta-E= 0.001493771875 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 1.76D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -1.13189556187401 IErMin= 1 ErrMin= 1.07D-02
ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.00D-03 BMatP= 4.92D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.112D+01-0.121D+00
Coeff: 0.112D+01-0.121D+00
Gap= 0.654 Goal= None Shift= 0.000
Gap= 0.654 Goal= None Shift= 0.000
RMSDP=2.08D-03 MaxDP=4.77D-02 DE= 1.49D-03 OVMax= 2.88D-02
Cycle 3 Pass 0 IDiag 1:
E= -1.13258236283027 Delta-E= -0.002180572831 Rises=F Damp=F
DIIS: error= 1.17D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.13258236283027 IErMin= 3 ErrMin= 1.17D-03
ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.62D-05 BMatP= 4.92D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.733D-01 0.835D-01 0.990D+00
Coeff: -0.733D-01 0.835D-01 0.990D+00
Gap= 0.661 Goal= None Shift= 0.000
Gap= 0.661 Goal= None Shift= 0.000
RMSDP=2.31D-05 MaxDP=4.31D-04 DE=-2.18D-03 OVMax= 1.39D-03
Cycle 4 Pass 0 IDiag 1:
E= -1.13258839211683 Delta-E= -0.000006029287 Rises=F Damp=F
DIIS: error= 1.42D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.13258839211683 IErMin= 4 ErrMin= 1.42D-05
ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-08 BMatP= 2.62D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.538D-02-0.624D-02-0.750D-01 0.108D+01
Coeff: 0.538D-02-0.624D-02-0.750D-01 0.108D+01
Gap= 0.661 Goal= None Shift= 0.000
Gap= 0.661 Goal= None Shift= 0.000
RMSDP=1.36D-06 MaxDP=3.49D-05 DE=-6.03D-06 OVMax= 3.72D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 5 Pass 1 IDiag 1:
E= -1.13258609265245 Delta-E= 0.000002299464 Rises=F Damp=F
DIIS: error= 1.01D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13258609265245 IErMin= 1 ErrMin= 1.01D-05
ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.54D-09 BMatP= 4.54D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.661 Goal= None Shift= 0.000
Gap= 0.661 Goal= None Shift= 0.000
RMSDP=1.36D-06 MaxDP=3.49D-05 DE= 2.30D-06 OVMax= 6.82D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.13258609306307 Delta-E= -0.000000000411 Rises=F Damp=F
DIIS: error= 4.59D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.13258609306307 IErMin= 2 ErrMin= 4.59D-07
ErrMax= 4.59D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-11 BMatP= 4.54D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.418D-01 0.104D+01
Coeff: -0.418D-01 0.104D+01
Gap= 0.661 Goal= None Shift= 0.000
Gap= 0.661 Goal= None Shift= 0.000
RMSDP=1.05D-07 MaxDP=1.47D-06 DE=-4.11D-10 OVMax= 9.74D-07
Cycle 7 Pass 1 IDiag 1:
E= -1.13258609306428 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 4.74D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.13258609306428 IErMin= 3 ErrMin= 4.74D-08
ErrMax= 4.74D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.75D-14 BMatP= 1.18D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.454D-02 0.537D-01 0.951D+00
Coeff: -0.454D-02 0.537D-01 0.951D+00
Gap= 0.661 Goal= None Shift= 0.000
Gap= 0.661 Goal= None Shift= 0.000
RMSDP=3.19D-09 MaxDP=6.53D-08 DE=-1.20D-12 OVMax= 7.38D-08
SCF Done: E(UCAM-B3LYP) = -1.13258609306 A.U. after 7 cycles
NFock= 7 Conv=0.32D-08 -V/T= 1.8277
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.368319555548D+00 PE=-4.155401609277D+00 EE= 6.923555814101D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 09:56:20 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.11504269D+03
**** Warning!!: The largest beta MO coefficient is 0.11504269D+03
Leave Link 801 at Tue Feb 23 09:56:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 12 was old state 13
New state 13 was old state 12
Excitation Energies [eV] at current iteration:
Root 1 : 12.761343182888880
Root 2 : 14.166645797677630
Root 3 : 14.237634008875200
Root 4 : 16.163263655724520
Root 5 : 18.519221921465730
Root 6 : 18.519221921477080
Root 7 : 21.210549586242510
Root 8 : 21.210549586253150
Root 9 : 21.330619615542300
Root 10 : 24.853231657391650
Root 11 : 28.398453773640200
Root 12 : 28.841592199845670
Root 13 : 28.841592199857900
Root 14 : 29.469425001731030
Root 15 : 29.469425001742820
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 496803 trying DSYEV.
Root 1 not converged, maximum delta is 0.012822941141468
Root 2 not converged, maximum delta is 0.007935868158768
Root 3 not converged, maximum delta is 0.021179897364391
Root 4 not converged, maximum delta is 0.012970531095116
Root 5 not converged, maximum delta is 0.001265839385166
Root 6 not converged, maximum delta is 0.001265839384919
New state 7 was old state 9
Root 7 not converged, maximum delta is 0.038219969488614
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.001379869054540
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.001379869054251
Root 10 not converged, maximum delta is 0.095286241038104
Root 11 not converged, maximum delta is 0.050668908634032
Root 12 not converged, maximum delta is 0.047526323760663
Root 13 not converged, maximum delta is 0.047526323760571
Root 14 not converged, maximum delta is 0.056655692585159
Root 15 not converged, maximum delta is 0.056655692585066
Excitation Energies [eV] at current iteration:
Root 1 : 12.747965165299610 Change is -0.013378017589270
Root 2 : 14.134424695508190 Change is -0.032221102169433
Root 3 : 14.203433681794950 Change is -0.034200327080255
Root 4 : 16.085353738965970 Change is -0.077909916758543
Root 5 : 18.518354086343720 Change is -0.000867835122014
Root 6 : 18.518354086355140 Change is -0.000867835121942
Root 7 : 21.180488783584180 Change is -0.150130831958118
Root 8 : 21.209204657167110 Change is -0.001344929075395
Root 9 : 21.209204657177800 Change is -0.001344929075346
Root 10 : 24.354024786621050 Change is -0.499206870770591
Root 11 : 27.934536622197680 Change is -0.463917151442520
Root 12 : 28.297523592237500 Change is -0.544068607608173
Root 13 : 28.297523592252780 Change is -0.544068607605122
Root 14 : 28.832364182489330 Change is -0.637060819241697
Root 15 : 28.832364182503260 Change is -0.637060819239564
Iteration 3 Dimension 45 NMult 30 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002438488742480
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.002906706864359
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001207822405336
Root 11 not converged, maximum delta is 0.001107941574028
Root 12 not converged, maximum delta is 0.001097559000661
Root 13 not converged, maximum delta is 0.001097559000561
Root 14 not converged, maximum delta is 0.001191545578743
Root 15 not converged, maximum delta is 0.001191545578736
Excitation Energies [eV] at current iteration:
Root 1 : 12.747933730368810 Change is -0.000031434930805
Root 2 : 14.134374886992020 Change is -0.000049808516170
Root 3 : 14.203425389962630 Change is -0.000008291832317
Root 4 : 16.084979459457390 Change is -0.000374279508591
Root 5 : 18.518350250930750 Change is -0.000003835412967
Root 6 : 18.518350250942180 Change is -0.000003835412961
Root 7 : 21.179942297106810 Change is -0.000546486477378
Root 8 : 21.209202880888860 Change is -0.000001776278251
Root 9 : 21.209202880899560 Change is -0.000001776278245
Root 10 : 24.353323115063090 Change is -0.000701671557962
Root 11 : 27.934293674155630 Change is -0.000242948042052
Root 12 : 28.297265524118440 Change is -0.000258068119057
Root 13 : 28.297265524133590 Change is -0.000258068119184
Root 14 : 28.832117272173600 Change is -0.000246910315729
Root 15 : 28.832117272187570 Change is -0.000246910315693
Iteration 4 Dimension 53 NMult 45 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 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 0.006072497992782
Root 6 not converged, maximum delta is 0.006072497992750
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 12.747933723899090 Change is -0.000000006469715
Root 2 : 14.134374767521780 Change is -0.000000119470245
Root 3 : 14.203425389528910 Change is -0.000000000433717
Root 4 : 16.084974159981820 Change is -0.000005299475565
Root 5 : 18.518350250930760 Change is 0.000000000000006
Root 6 : 18.518350250942190 Change is 0.000000000000009
Root 7 : 21.179938228616510 Change is -0.000004068490298
Root 8 : 21.209202880888860 Change is -0.000000000000003
Root 9 : 21.209202880899560 Change is 0.000000000000000
Root 10 : 24.353320861001390 Change is -0.000002254061700
Root 11 : 27.934292276781500 Change is -0.000001397374131
Root 12 : 28.297265344584050 Change is -0.000000179534389
Root 13 : 28.297265344599280 Change is -0.000000179534316
Root 14 : 28.832117094344920 Change is -0.000000177828680
Root 15 : 28.832117094358890 Change is -0.000000177828680
Convergence on energies, max DE= 5.30D-06.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.9893 0.9787 0.3406
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.0812 0.2388 0.0000 1.2260 0.6370
9 -0.2388 1.0812 0.0000 1.2260 0.6370
10 0.0000 0.0000 0.7582 0.5748 0.3430
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.4513 0.2037 0.2602
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7050 -0.1557 0.0000 0.5213 0.4459
9 0.1557 -0.7050 0.0000 0.5213 0.4459
10 0.0000 0.0000 -0.5667 0.3212 0.2392
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0809 -0.3664 0.0000
9 0.3664 0.0809 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0185 -0.0900 0.0000
15 -0.0900 -0.0185 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.4691 0.0000 0.0000 0.0000
4 -0.6166 -0.6166 -0.5431 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.3664 -0.0809
9 0.0000 0.0000 0.0000 0.0000 0.0809 -0.3664
10 0.0000 0.0000 -0.5890 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.0714 -0.2209
15 0.0000 0.0000 0.0000 0.0000 -0.2209 1.0714
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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 -61.8815 61.8814 0.0000 0.0000
9 61.8814 -61.8815 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.4465 0.4465 0.2977
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7622 -0.0372 0.0000 0.7994 0.5329
9 -0.0372 -0.7622 0.0000 0.7994 0.5329
10 0.0000 0.0000 -0.4297 0.4297 0.2864
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 12.7479 eV 97.26 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.68973
1A -> 6A 0.15325
1B -> 2B -0.68973
1B -> 6B -0.15325
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.664108128501
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 14.1344 eV 87.72 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70378
1B -> 3B -0.70378
Excited state symmetry could not be determined.
Excited State 3: 1.000-?Sym 14.2034 eV 87.29 nm f=0.3406 <S**2>=0.000
1A -> 2A 0.70649
1B -> 2B 0.70649
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 16.0850 eV 77.08 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70598
1B -> 3B 0.70598
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 18.5184 eV 66.95 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70293
1B -> 4B 0.61516
1B -> 5B 0.34602
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 18.5184 eV 66.95 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70293
1B -> 4B 0.34602
1B -> 5B -0.61516
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 21.1799 eV 58.54 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.15539
1A -> 6A 0.68586
1B -> 2B 0.15539
1B -> 6B -0.68586
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 21.2092 eV 58.46 nm f=0.6370 <S**2>=0.000
1A -> 4A 0.70146
1B -> 4B 0.52829
1B -> 5B 0.46970
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 21.2092 eV 58.46 nm f=0.6370 <S**2>=0.000
1A -> 5A 0.70146
1B -> 4B 0.46970
1B -> 5B -0.52829
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 24.3533 eV 50.91 nm f=0.3430 <S**2>=0.000
1A -> 6A 0.70618
1B -> 6B 0.70618
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 27.9343 eV 44.38 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70510
1B -> 7B -0.70510
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 28.2973 eV 43.81 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.59344
1A -> 9A 0.38361
1B -> 8B -0.56692
1B -> 9B -0.42181
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 28.2973 eV 43.81 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.38361
1A -> 9A -0.59344
1B -> 8B -0.42181
1B -> 9B 0.56692
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 28.8321 eV 43.00 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.50658
1A -> 9A 0.49319
1B -> 8B 0.47304
1B -> 9B 0.52544
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 28.8321 eV 43.00 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.49319
1A -> 9A 0.50658
1B -> 8B -0.52544
1B -> 9B 0.47304
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 09:56:30 2021, MaxMem= 33554432 cpu: 9.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 2 1.133836
Leave Link 108 at Tue Feb 23 09:56:30 2021, 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 Tue Feb 23 09:56:30 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 09:56:30 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 09:56:30 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:56:30 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:56:30 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.886510427549271
Leave Link 401 at Tue Feb 23 09:56:30 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338512.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.15232652124099
DIIS: error= 9.46D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15232652124099 IErMin= 1 ErrMin= 9.46D-03
ErrMax= 9.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-03 BMatP= 4.02D-03
IDIUse=3 WtCom= 9.05D-01 WtEn= 9.46D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 3.640 Goal= None Shift= 0.000
Gap= 3.640 Goal= None Shift= 0.000
GapD= 3.640 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.75D-04 MaxDP=2.80D-03 OVMax= 1.55D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.15292692418421 Delta-E= -0.000600402943 Rises=F Damp=F
DIIS: error= 1.06D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15292692418421 IErMin= 2 ErrMin= 1.06D-03
ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 4.02D-03
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02
Coeff-Com: 0.297D-01 0.970D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.294D-01 0.971D+00
Gap= 0.642 Goal= None Shift= 0.000
Gap= 0.642 Goal= None Shift= 0.000
RMSDP=1.43D-05 MaxDP=2.51D-04 DE=-6.00D-04 OVMax= 1.47D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.15293236547628 Delta-E= -0.000005441292 Rises=F Damp=F
DIIS: error= 7.82D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15293236547628 IErMin= 3 ErrMin= 7.82D-05
ErrMax= 7.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 2.26D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.531D-02 0.410D-02 0.100D+01
Coeff: -0.531D-02 0.410D-02 0.100D+01
Gap= 0.642 Goal= None Shift= 0.000
Gap= 0.642 Goal= None Shift= 0.000
RMSDP=1.84D-06 MaxDP=2.95D-05 DE=-5.44D-06 OVMax= 1.13D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.15293101831709 Delta-E= 0.000001347159 Rises=F Damp=F
DIIS: error= 9.91D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15293101831709 IErMin= 1 ErrMin= 9.91D-06
ErrMax= 9.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-09 BMatP= 4.75D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.642 Goal= None Shift= 0.000
Gap= 0.642 Goal= None Shift= 0.000
RMSDP=1.84D-06 MaxDP=2.95D-05 DE= 1.35D-06 OVMax= 7.92D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.15293101867490 Delta-E= -0.000000000358 Rises=F Damp=F
DIIS: error= 4.98D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15293101867490 IErMin= 2 ErrMin= 4.98D-07
ErrMax= 4.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 4.75D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.455D-01 0.105D+01
Coeff: -0.455D-01 0.105D+01
Gap= 0.642 Goal= None Shift= 0.000
Gap= 0.642 Goal= None Shift= 0.000
RMSDP=5.40D-08 MaxDP=6.40D-07 DE=-3.58D-10 OVMax= 1.14D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.15293101867986 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 5.15D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15293101867986 IErMin= 3 ErrMin= 5.15D-08
ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 1.51D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.318D-02-0.110D+00 0.111D+01
Coeff: 0.318D-02-0.110D+00 0.111D+01
Gap= 0.642 Goal= None Shift= 0.000
Gap= 0.642 Goal= None Shift= 0.000
RMSDP=4.55D-09 MaxDP=6.07D-08 DE=-4.96D-12 OVMax= 1.54D-07
SCF Done: E(UCAM-B3LYP) = -1.15293101868 A.U. after 6 cycles
NFock= 6 Conv=0.46D-08 -V/T= 1.8898
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.295791269689D+00 PE=-4.001205306642D+00 EE= 6.705210039557D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 09:56:32 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.93707549D+02
**** Warning!!: The largest beta MO coefficient is 0.93707549D+02
Leave Link 801 at Tue Feb 23 09:56:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 2 was old state 3
New state 3 was old state 2
Excitation Energies [eV] at current iteration:
Root 1 : 12.103298326873930
Root 2 : 13.780966174200810
Root 3 : 13.859600607275900
Root 4 : 15.840907969195570
Root 5 : 18.065595339014310
Root 6 : 18.065595339023530
Root 7 : 20.479125597223100
Root 8 : 20.788388060545970
Root 9 : 20.788388060556310
Root 10 : 23.849690817778080
Root 11 : 27.624993285956890
Root 12 : 28.044109606475050
Root 13 : 28.044109606493250
Root 14 : 28.666506968901000
Root 15 : 28.666506968914420
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.008637282863489
Root 2 not converged, maximum delta is 0.010330476749604
Root 3 not converged, maximum delta is 0.005901742819699
Root 4 not converged, maximum delta is 0.008618040622677
Root 5 not converged, maximum delta is 0.001325305655243
Root 6 not converged, maximum delta is 0.001325305655295
Root 7 not converged, maximum delta is 0.020155005263157
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.036224048407189
Root 11 not converged, maximum delta is 0.038307393430265
Root 12 not converged, maximum delta is 0.037448407194410
Root 13 not converged, maximum delta is 0.037448407194562
Root 14 not converged, maximum delta is 0.043025514981783
Root 15 not converged, maximum delta is 0.043025514981836
Excitation Energies [eV] at current iteration:
Root 1 : 12.096286026822610 Change is -0.007012300051321
Root 2 : 13.772075251528990 Change is -0.008890922671811
Root 3 : 13.838546734857620 Change is -0.021053872418275
Root 4 : 15.796439341317110 Change is -0.044468627878461
Root 5 : 18.065184731026110 Change is -0.000410607988198
Root 6 : 18.065184731035330 Change is -0.000410607988198
Root 7 : 20.422919931532170 Change is -0.056205665690927
Root 8 : 20.787691286962800 Change is -0.000696773583173
Root 9 : 20.787691286973180 Change is -0.000696773583139
Root 10 : 23.735766708358080 Change is -0.113924109419997
Root 11 : 27.344402285838340 Change is -0.280591000118543
Root 12 : 27.755633377609230 Change is -0.288476228865823
Root 13 : 27.755633377626320 Change is -0.288476228866929
Root 14 : 28.325412138952840 Change is -0.341094829948154
Root 15 : 28.325412138965040 Change is -0.341094829949381
Iteration 3 Dimension 43 NMult 30 NNew 13
CISAX will form 13 AO SS matrices at one time.
NMat= 13 NSing= 13 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001693478037629
Root 5 not converged, maximum delta is 0.001319168637396
Root 6 not converged, maximum delta is 0.001319168637397
Root 7 not converged, maximum delta is 0.003386087942515
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.004381269187859
Root 11 has converged.
Root 12 not converged, maximum delta is 0.001062704362193
Root 13 not converged, maximum delta is 0.001062704362127
Root 14 not converged, maximum delta is 0.001086708742562
Root 15 not converged, maximum delta is 0.001086708742516
Excitation Energies [eV] at current iteration:
Root 1 : 12.096253587850930 Change is -0.000032438971684
Root 2 : 13.772067423293010 Change is -0.000007828235987
Root 3 : 13.838490722520640 Change is -0.000056012336978
Root 4 : 15.796259202758390 Change is -0.000180138558726
Root 5 : 18.065181934946540 Change is -0.000002796079576
Root 6 : 18.065181934955760 Change is -0.000002796079573
Root 7 : 20.422379712585180 Change is -0.000540218946997
Root 8 : 20.787691286911820 Change is -0.000000000050978
Root 9 : 20.787691286922210 Change is -0.000000000050968
Root 10 : 23.734740683079360 Change is -0.001026025278718
Root 11 : 27.344176426385960 Change is -0.000225859452385
Root 12 : 27.755422610662530 Change is -0.000210766946696
Root 13 : 27.755422610679570 Change is -0.000210766946756
Root 14 : 28.325230780602740 Change is -0.000181358350107
Root 15 : 28.325230780614920 Change is -0.000181358350119
Iteration 4 Dimension 50 NMult 43 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 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 0.001170915863056
Root 6 not converged, maximum delta is 0.001170915863054
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.001048713754221
Root 13 not converged, maximum delta is 0.001048713754229
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 12.096253587155690 Change is -0.000000000695237
Root 2 : 13.772067417819200 Change is -0.000000005473802
Root 3 : 13.838490722520670 Change is 0.000000000000024
Root 4 : 15.796256732971110 Change is -0.000002469787278
Root 5 : 18.065181934946550 Change is 0.000000000000015
Root 6 : 18.065181934955780 Change is 0.000000000000015
Root 7 : 20.422377950958160 Change is -0.000001761627020
Root 8 : 20.787691286911810 Change is -0.000000000000006
Root 9 : 20.787691286922200 Change is -0.000000000000012
Root 10 : 23.734734630838160 Change is -0.000006052241203
Root 11 : 27.344176426385950 Change is -0.000000000000012
Root 12 : 27.755422444486000 Change is -0.000000166176526
Root 13 : 27.755422444503160 Change is -0.000000166176399
Root 14 : 28.325230632250950 Change is -0.000000148351787
Root 15 : 28.325230632263230 Change is -0.000000148351690
Convergence on energies, max DE= 6.05D-06.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.0458 1.0936 0.3690
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.1322 0.0459 0.0000 1.2839 0.6539
9 -0.0459 1.1322 0.0000 1.2839 0.6539
10 0.0000 0.0000 0.7695 0.5921 0.3443
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4575 0.2093 0.2757
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7190 -0.0292 0.0000 0.5178 0.4518
9 0.0292 -0.7190 0.0000 0.5178 0.4518
10 0.0000 0.0000 -0.5503 0.3029 0.2315
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0165 -0.4076 0.0000
9 0.4076 0.0165 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0108 -0.1090 0.0000
15 -0.1090 -0.0108 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5187 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6329 -0.6329 -0.5534 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.4076 -0.0165
9 0.0000 0.0000 0.0000 0.0000 0.0165 -0.4076
10 0.0000 0.0000 -0.6240 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.1093 -0.1095
15 0.0000 0.0000 0.0000 0.0000 -0.1095 1.1093
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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 -13.2372 13.2373 0.0000 0.0001
9 13.2373 -13.2372 0.0000 0.0001
10 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4784 0.4784 0.3190
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8140 -0.0013 0.0000 0.8153 0.5435
9 -0.0013 -0.8140 0.0000 0.8153 0.5435
10 0.0000 0.0000 -0.4235 0.4235 0.2823
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 12.0963 eV 102.50 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.68766
1A -> 6A 0.16211
1B -> 2B -0.68766
1B -> 6B -0.16211
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.708401859517
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 13.7721 eV 90.03 nm f=0.3690 <S**2>=0.000
1A -> 2A 0.70614
1B -> 2B 0.70614
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.8385 eV 89.59 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70389
1B -> 3B -0.70389
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.7963 eV 78.49 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70602
1B -> 3B 0.70602
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 18.0652 eV 68.63 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.57342
1A -> 5A -0.41160
1B -> 4B 0.49631
1B -> 5B 0.50190
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 18.0652 eV 68.63 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.41160
1A -> 5A -0.57342
1B -> 4B 0.50190
1B -> 5B -0.49631
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 20.4224 eV 60.71 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.16429
1A -> 6A 0.68392
1B -> 2B 0.16429
1B -> 6B -0.68392
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 20.7877 eV 59.64 nm f=0.6539 <S**2>=0.000
1A -> 4A 0.64457
1A -> 5A 0.29026
1B -> 4B 0.38760
1B -> 5B 0.59117
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 20.7877 eV 59.64 nm f=0.6539 <S**2>=0.000
1A -> 4A -0.29026
1A -> 5A 0.64457
1B -> 4B 0.59117
1B -> 5B -0.38760
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 23.7347 eV 52.24 nm f=0.3443 <S**2>=0.000
1A -> 6A 0.70585
1B -> 6B 0.70585
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 27.3442 eV 45.34 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70526
1B -> 7B -0.70526
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 27.7554 eV 44.67 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.58292
1A -> 9A 0.39940
1B -> 8B -0.63386
1B -> 9B -0.31231
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 27.7554 eV 44.67 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.39940
1A -> 9A 0.58292
1B -> 8B 0.31231
1B -> 9B -0.63386
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 28.3252 eV 43.77 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.68723
1A -> 9A 0.16604
1B -> 8B 0.70388
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 28.3252 eV 43.77 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.16604
1A -> 9A -0.68723
1B -> 9B -0.70388
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 09:56:41 2021, MaxMem= 33554432 cpu: 9.4
(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
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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 0.8141187824 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 09:56:42 2021, 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= 1.59D-05 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:56:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:56:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.898491501436759
Leave Link 401 at Tue Feb 23 09:56:42 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338512.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.16431555638371
DIIS: error= 8.45D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16431555638371 IErMin= 1 ErrMin= 8.45D-03
ErrMax= 8.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-03 BMatP= 3.32D-03
IDIUse=3 WtCom= 9.15D-01 WtEn= 8.45D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 3.253 Goal= None Shift= 0.000
Gap= 3.253 Goal= None Shift= 0.000
GapD= 3.253 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.39D-04 MaxDP=2.31D-03 OVMax= 1.47D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16483742828704 Delta-E= -0.000521871903 Rises=F Damp=F
DIIS: error= 9.14D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16483742828704 IErMin= 2 ErrMin= 9.14D-04
ErrMax= 9.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 3.32D-03
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.14D-03
Coeff-Com: 0.259D-01 0.974D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.256D-01 0.974D+00
Gap= 0.623 Goal= None Shift= 0.000
Gap= 0.623 Goal= None Shift= 0.000
RMSDP=1.20D-05 MaxDP=2.28D-04 DE=-5.22D-04 OVMax= 1.27D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.16484153534924 Delta-E= -0.000004107062 Rises=F Damp=F
DIIS: error= 6.46D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16484153534924 IErMin= 3 ErrMin= 6.46D-05
ErrMax= 6.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-08 BMatP= 1.71D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.495D-02-0.101D-02 0.101D+01
Coeff: -0.495D-02-0.101D-02 0.101D+01
Gap= 0.622 Goal= None Shift= 0.000
Gap= 0.622 Goal= None Shift= 0.000
RMSDP=1.61D-06 MaxDP=2.35D-05 DE=-4.11D-06 OVMax= 9.87D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.16484035253259 Delta-E= 0.000001182817 Rises=F Damp=F
DIIS: error= 2.56D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16484035253259 IErMin= 1 ErrMin= 2.56D-05
ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.54D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.622 Goal= None Shift= 0.000
Gap= 0.622 Goal= None Shift= 0.000
RMSDP=1.61D-06 MaxDP=2.35D-05 DE= 1.18D-06 OVMax= 7.92D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16484035306145 Delta-E= -0.000000000529 Rises=F Damp=F
DIIS: error= 6.26D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16484035306145 IErMin= 2 ErrMin= 6.26D-07
ErrMax= 6.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 1.54D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.301D-01 0.103D+01
Coeff: -0.301D-01 0.103D+01
Gap= 0.622 Goal= None Shift= 0.000
Gap= 0.622 Goal= None Shift= 0.000
RMSDP=4.68D-08 MaxDP=7.66D-07 DE=-5.29D-10 OVMax= 1.12D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.16484035306657 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 4.98D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16484035306657 IErMin= 3 ErrMin= 4.98D-08
ErrMax= 4.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 1.97D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.344D-02-0.135D+00 0.113D+01
Coeff: 0.344D-02-0.135D+00 0.113D+01
Gap= 0.622 Goal= None Shift= 0.000
Gap= 0.622 Goal= None Shift= 0.000
RMSDP=5.31D-09 MaxDP=9.57D-08 DE=-5.12D-12 OVMax= 1.73D-07
SCF Done: E(UCAM-B3LYP) = -1.16484035307 A.U. after 6 cycles
NFock= 6 Conv=0.53D-08 -V/T= 1.9458
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.231540963630D+00 PE=-3.860448032266D+00 EE= 6.499479331232D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.99640293D+02
**** Warning!!: The largest beta MO coefficient is 0.99640293D+02
Leave Link 801 at Tue Feb 23 09:56:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 11.447060025629830
Root 2 : 13.369072884442560
Root 3 : 13.584064794226920
Root 4 : 15.562726875846570
Root 5 : 17.646676628459330
Root 6 : 17.646676628462390
Root 7 : 19.816349756896080
Root 8 : 20.394044215345340
Root 9 : 20.394044215351140
Root 10 : 23.272193975141590
Root 11 : 26.951043850050600
Root 12 : 27.374696644061380
Root 13 : 27.374696644070210
Root 14 : 28.008886548091960
Root 15 : 28.008886548101170
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.004397045396757
Root 2 not converged, maximum delta is 0.006139535479548
Root 3 not converged, maximum delta is 0.005692549506093
Root 4 not converged, maximum delta is 0.006673061564844
Root 5 not converged, maximum delta is 0.001310672225056
Root 6 not converged, maximum delta is 0.001310672225237
Root 7 not converged, maximum delta is 0.034919406112589
Root 8 not converged, maximum delta is 0.001103193609282
Root 9 not converged, maximum delta is 0.001103193609392
Root 10 not converged, maximum delta is 0.042961798528588
Root 11 not converged, maximum delta is 0.029787722296087
Root 12 not converged, maximum delta is 0.039437054629222
Root 13 not converged, maximum delta is 0.039437054629186
Root 14 not converged, maximum delta is 0.030150420120949
Root 15 not converged, maximum delta is 0.030150420120987
Excitation Energies [eV] at current iteration:
Root 1 : 11.443244373759950 Change is -0.003815651869881
Root 2 : 13.357657207717810 Change is -0.011415676724745
Root 3 : 13.568187823938220 Change is -0.015876970288703
Root 4 : 15.532317920937760 Change is -0.030408954908809
Root 5 : 17.646333798358120 Change is -0.000342830101212
Root 6 : 17.646333798361130 Change is -0.000342830101260
Root 7 : 19.661083299318130 Change is -0.155266457577947
Root 8 : 20.393646285563720 Change is -0.000397929781616
Root 9 : 20.393646285569470 Change is -0.000397929781661
Root 10 : 23.051647919103870 Change is -0.220546056037717
Root 11 : 26.763108151519910 Change is -0.187935698530687
Root 12 : 27.213949056616460 Change is -0.160747587444917
Root 13 : 27.213949056624760 Change is -0.160747587445449
Root 14 : 27.817030324685060 Change is -0.191856223406900
Root 15 : 27.817030324694120 Change is -0.191856223407051
Iteration 3 Dimension 45 NMult 30 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001309769197513
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.002843659700582
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.003961437161829
Root 11 has converged.
Root 12 not converged, maximum delta is 0.007555219555240
Root 13 not converged, maximum delta is 0.007555219555232
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 11.443236864058090 Change is -0.000007509701860
Root 2 : 13.357650171645430 Change is -0.000007036072387
Root 3 : 13.568130376231080 Change is -0.000057447707135
Root 4 : 15.532206840157060 Change is -0.000111080780707
Root 5 : 17.646331466487940 Change is -0.000002331870174
Root 6 : 17.646331466490970 Change is -0.000002331870165
Root 7 : 19.660261517023660 Change is -0.000821782294467
Root 8 : 20.393645677879470 Change is -0.000000607684250
Root 9 : 20.393645677885220 Change is -0.000000607684257
Root 10 : 23.050982125560980 Change is -0.000665793542897
Root 11 : 26.762875481685350 Change is -0.000232669834559
Root 12 : 27.213790789817740 Change is -0.000158266798728
Root 13 : 27.213790789826150 Change is -0.000158266798613
Root 14 : 27.816904516972440 Change is -0.000125807712623
Root 15 : 27.816904516981580 Change is -0.000125807712538
Iteration 4 Dimension 50 NMult 45 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 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 0.035579119546204
Root 6 not converged, maximum delta is 0.035579119546204
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.011838772832794
Root 13 not converged, maximum delta is 0.011838772832782
Root 14 not converged, maximum delta is 0.004346084808701
Root 15 not converged, maximum delta is 0.004346084808705
Excitation Energies [eV] at current iteration:
Root 1 : 11.443236863978790 Change is -0.000000000079302
Root 2 : 13.357650169543120 Change is -0.000000002102306
Root 3 : 13.568130376231100 Change is 0.000000000000017
Root 4 : 15.532205342028530 Change is -0.000001498128527
Root 5 : 17.646331466487950 Change is 0.000000000000009
Root 6 : 17.646331466490990 Change is 0.000000000000021
Root 7 : 19.660260303057900 Change is -0.000001213965767
Root 8 : 20.393645677879460 Change is -0.000000000000006
Root 9 : 20.393645677885200 Change is -0.000000000000021
Root 10 : 23.050977982599990 Change is -0.000004142960988
Root 11 : 26.762875481685370 Change is 0.000000000000015
Root 12 : 27.213790612689200 Change is -0.000000177128535
Root 13 : 27.213790612697470 Change is -0.000000177128680
Root 14 : 27.816904516965110 Change is -0.000000000007335
Root 15 : 27.816904516974200 Change is -0.000000000007383
Iteration 5 Dimension 54 NMult 50 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 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 0.068636521471148
Root 6 not converged, maximum delta is 0.068636521471148
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.011555375527229
Root 13 not converged, maximum delta is 0.011555375527216
Root 14 not converged, maximum delta is 0.001066198147384
Root 15 not converged, maximum delta is 0.001066198147370
Excitation Energies [eV] at current iteration:
Root 1 : 11.443236863978780 Change is -0.000000000000012
Root 2 : 13.357650169543170 Change is 0.000000000000045
Root 3 : 13.568130376231070 Change is -0.000000000000030
Root 4 : 15.532205342028500 Change is -0.000000000000030
Root 5 : 17.646331465592300 Change is -0.000000000895654
Root 6 : 17.646331465595310 Change is -0.000000000895675
Root 7 : 19.660260303057880 Change is -0.000000000000015
Root 8 : 20.393645677877650 Change is -0.000000000001816
Root 9 : 20.393645677883390 Change is -0.000000000001810
Root 10 : 23.050977982599990 Change is 0.000000000000000
Root 11 : 26.762875481685400 Change is 0.000000000000036
Root 12 : 27.213790612689100 Change is -0.000000000000103
Root 13 : 27.213790612697540 Change is 0.000000000000066
Root 14 : 27.816904383518390 Change is -0.000000133446714
Root 15 : 27.816904383527500 Change is -0.000000133446695
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.1026 1.2158 0.3979
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.1561 -0.0580 0.0000 1.3400 0.6695
9 0.0580 1.1561 0.0000 1.3400 0.6695
10 0.0000 0.0000 0.7772 0.6040 0.3411
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4622 0.2137 0.2902
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7157 0.0359 0.0000 0.5135 0.4568
9 -0.0359 -0.7157 0.0000 0.5135 0.4568
10 0.0000 0.0000 -0.5293 0.2802 0.2205
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 -0.0221 -0.4396 0.0000
9 0.4396 -0.0221 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0014 -0.1284 0.0000
15 -0.1284 -0.0014 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5678 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6489 -0.6489 -0.5635 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.4396 0.0221
9 0.0000 0.0000 0.0000 0.0000 -0.0221 -0.4396
10 0.0000 0.0000 -0.6501 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.1337 -0.0125
15 0.0000 0.0000 0.0000 0.0000 -0.0125 1.1337
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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 18.0350 -18.0350 0.0000 0.0000
9 -18.0350 18.0350 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5097 0.5097 0.3398
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8275 -0.0021 0.0000 0.8296 0.5530
9 -0.0021 -0.8275 0.0000 0.8296 0.5530
10 0.0000 0.0000 -0.4114 0.4114 0.2742
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 11.4432 eV 108.35 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.68543
1A -> 6A -0.17099
1B -> 2B -0.68543
1B -> 6B 0.17099
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.744309117954
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 13.3577 eV 92.82 nm f=0.3979 <S**2>=0.000
1A -> 2A 0.70564
1B -> 2B 0.70564
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.5681 eV 91.38 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70400
1B -> 3B -0.70400
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.5322 eV 79.82 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70607
1B -> 3B 0.70607
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 17.6463 eV 70.26 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70539
1B -> 4B 0.38872
1B -> 5B 0.58923
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 17.6463 eV 70.26 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70539
1B -> 4B -0.58923
1B -> 5B 0.38872
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 19.6603 eV 63.06 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.17331
1A -> 6A -0.68169
1B -> 2B 0.17331
1B -> 6B 0.68169
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 20.3936 eV 60.80 nm f=0.6695 <S**2>=0.000
1A -> 4A -0.24158
1A -> 5A 0.66436
1B -> 4B 0.55116
1B -> 5B 0.44266
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 20.3936 eV 60.80 nm f=0.6695 <S**2>=0.000
1A -> 4A 0.66436
1A -> 5A 0.24158
1B -> 4B -0.44266
1B -> 5B 0.55116
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 23.0510 eV 53.79 nm f=0.3411 <S**2>=0.000
1A -> 6A -0.70537
1B -> 6B -0.70537
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 26.7629 eV 46.33 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70534
1B -> 7B -0.70534
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 27.2138 eV 45.56 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70623
1B -> 8B -0.66927
1B -> 9B -0.22667
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 27.2138 eV 45.56 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70623
1B -> 8B 0.22667
1B -> 9B -0.66927
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 27.8169 eV 44.57 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.33980
1A -> 9A 0.62000
1B -> 8B 0.69183
1B -> 9B -0.14573
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 27.8169 eV 44.57 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.62000
1A -> 9A -0.33980
1B -> 8B -0.14573
1B -> 9B -0.69183
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 09:56:54 2021, MaxMem= 33554432 cpu: 10.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 4 1.322808
Leave Link 108 at Tue Feb 23 09:56:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.700000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.700000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 2046.7555114 2046.7555114
Leave Link 202 at Tue Feb 23 09:56:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.7559674408 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 09:56:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 2.27D-05 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 09:56:54 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:56:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:56:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.905085230849062
Leave Link 401 at Tue Feb 23 09:56:55 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338512.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.17022057262745
DIIS: error= 7.58D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17022057262745 IErMin= 1 ErrMin= 7.58D-03
ErrMax= 7.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-03 BMatP= 2.72D-03
IDIUse=3 WtCom= 9.24D-01 WtEn= 7.58D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.964 Goal= None Shift= 0.000
Gap= 2.964 Goal= None Shift= 0.000
GapD= 2.964 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.27D-04 MaxDP=2.14D-03 OVMax= 1.39D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.17067219590418 Delta-E= -0.000451623277 Rises=F Damp=F
DIIS: error= 7.93D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17067219590418 IErMin= 2 ErrMin= 7.93D-04
ErrMax= 7.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 2.72D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.93D-03
Coeff-Com: 0.218D-01 0.978D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.217D-01 0.978D+00
Gap= 0.604 Goal= None Shift= 0.000
Gap= 0.604 Goal= None Shift= 0.000
RMSDP=1.06D-05 MaxDP=2.12D-04 DE=-4.52D-04 OVMax= 1.09D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.17067528177180 Delta-E= -0.000003085868 Rises=F Damp=F
DIIS: error= 5.38D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.17067528177180 IErMin= 3 ErrMin= 5.38D-05
ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.29D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.467D-02-0.723D-02 0.101D+01
Coeff: -0.467D-02-0.723D-02 0.101D+01
Gap= 0.604 Goal= None Shift= 0.000
Gap= 0.604 Goal= None Shift= 0.000
RMSDP=1.53D-06 MaxDP=2.04D-05 DE=-3.09D-06 OVMax= 8.84D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.17067397192436 Delta-E= 0.000001309847 Rises=F Damp=F
DIIS: error= 2.07D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17067397192436 IErMin= 1 ErrMin= 2.07D-05
ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-09 BMatP= 9.57D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.604 Goal= None Shift= 0.000
Gap= 0.604 Goal= None Shift= 0.000
RMSDP=1.53D-06 MaxDP=2.04D-05 DE= 1.31D-06 OVMax= 7.60D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.17067397230706 Delta-E= -0.000000000383 Rises=F Damp=F
DIIS: error= 5.01D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17067397230706 IErMin= 2 ErrMin= 5.01D-07
ErrMax= 5.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 9.57D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.310D-01 0.103D+01
Coeff: -0.310D-01 0.103D+01
Gap= 0.604 Goal= None Shift= 0.000
Gap= 0.604 Goal= None Shift= 0.000
RMSDP=4.19D-08 MaxDP=8.23D-07 DE=-3.83D-10 OVMax= 1.12D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.17067397231165 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 4.40D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.17067397231165 IErMin= 3 ErrMin= 4.40D-08
ErrMax= 4.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 1.44D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.364D-02-0.144D+00 0.114D+01
Coeff: 0.364D-02-0.144D+00 0.114D+01
Gap= 0.604 Goal= None Shift= 0.000
Gap= 0.604 Goal= None Shift= 0.000
RMSDP=5.48D-09 MaxDP=1.06D-07 DE=-4.59D-12 OVMax= 1.74D-07
SCF Done: E(UCAM-B3LYP) = -1.17067397231 A.U. after 6 cycles
NFock= 6 Conv=0.55D-08 -V/T= 1.9967
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.174520196033D+00 PE=-3.731713859683D+00 EE= 6.305522504951D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 09:56:56 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.96625274D+02
**** Warning!!: The largest beta MO coefficient is 0.96625274D+02
Leave Link 801 at Tue Feb 23 09:56:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 10.794953194422660
Root 2 : 13.005376190696900
Root 3 : 13.334075675663960
Root 4 : 15.313017344406510
Root 5 : 17.260218586390820
Root 6 : 17.260218586393310
Root 7 : 19.310415456281150
Root 8 : 20.025722647691450
Root 9 : 20.025722647696440
Root 10 : 23.221541904667500
Root 11 : 26.336544526636840
Root 12 : 26.777184627710490
Root 13 : 26.777184627716020
Root 14 : 27.431821056443390
Root 15 : 27.431821056453020
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.002321239227599
Root 2 not converged, maximum delta is 0.016237573511072
Root 3 not converged, maximum delta is 0.005616400263567
Root 4 not converged, maximum delta is 0.005573737338370
Root 5 not converged, maximum delta is 0.003822290833338
Root 6 not converged, maximum delta is 0.003822290833335
Root 7 not converged, maximum delta is 0.057268680110136
Root 8 not converged, maximum delta is 0.004926622746471
Root 9 not converged, maximum delta is 0.004926622746471
Root 10 not converged, maximum delta is 0.098745972107374
Root 11 not converged, maximum delta is 0.023237513424223
Root 12 not converged, maximum delta is 0.090553863881338
Root 13 not converged, maximum delta is 0.090553863881379
Root 14 not converged, maximum delta is 0.023493659234140
Root 15 not converged, maximum delta is 0.023493659234085
Excitation Energies [eV] at current iteration:
Root 1 : 10.790495822375650 Change is -0.004457372047013
Root 2 : 12.962033180248620 Change is -0.043343010448283
Root 3 : 13.321419182476250 Change is -0.012656493187708
Root 4 : 15.290810601878900 Change is -0.022206742527614
Root 5 : 17.259891911385800 Change is -0.000326675005030
Root 6 : 17.259891911388270 Change is -0.000326675005033
Root 7 : 18.935696431801790 Change is -0.374719024479357
Root 8 : 20.025514002008080 Change is -0.000208645683366
Root 9 : 20.025514002013080 Change is -0.000208645683369
Root 10 : 22.362127117313830 Change is -0.859414787353676
Root 11 : 26.201287426094420 Change is -0.135257100542420
Root 12 : 26.683685776034690 Change is -0.093498851675800
Root 13 : 26.683685776039410 Change is -0.093498851676613
Root 14 : 27.319189165228980 Change is -0.112631891214412
Root 15 : 27.319189165239210 Change is -0.112631891213808
Iteration 3 Dimension 45 NMult 30 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001065768683398
Root 5 not converged, maximum delta is 0.001766417047151
Root 6 not converged, maximum delta is 0.001766417047154
Root 7 not converged, maximum delta is 0.004460844699932
Root 8 not converged, maximum delta is 0.005919037788696
Root 9 not converged, maximum delta is 0.005919037788697
Root 10 not converged, maximum delta is 0.002145239779853
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 10.790489752627200 Change is -0.000006069748454
Root 2 : 12.962009165676970 Change is -0.000024014571650
Root 3 : 13.321363848637420 Change is -0.000055333838827
Root 4 : 15.290731780199430 Change is -0.000078821679462
Root 5 : 17.259889503979480 Change is -0.000002407406317
Root 6 : 17.259889503981960 Change is -0.000002407406311
Root 7 : 18.933263500187470 Change is -0.002432931614323
Root 8 : 20.025513627170270 Change is -0.000000374837813
Root 9 : 20.025513627175260 Change is -0.000000374837810
Root 10 : 22.361318666324760 Change is -0.000808450989069
Root 11 : 26.201032415527710 Change is -0.000255010566716
Root 12 : 26.683566704302330 Change is -0.000119071732369
Root 13 : 26.683566704306980 Change is -0.000119071732426
Root 14 : 27.319100266735610 Change is -0.000088898493375
Root 15 : 27.319100266745600 Change is -0.000088898493604
Iteration 4 Dimension 50 NMult 45 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 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 0.002839160331709
Root 6 not converged, maximum delta is 0.002839160331709
Root 7 has converged.
Root 8 not converged, maximum delta is 0.003058654900220
Root 9 not converged, maximum delta is 0.003058654900221
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.004570574969775
Root 15 not converged, maximum delta is 0.004570574969808
Excitation Energies [eV] at current iteration:
Root 1 : 10.790489747869500 Change is -0.000000004757691
Root 2 : 12.962009161311960 Change is -0.000000004365006
Root 3 : 13.321363848637400 Change is -0.000000000000023
Root 4 : 15.290730713095960 Change is -0.000001067103479
Root 5 : 17.259889502861110 Change is -0.000000001118364
Root 6 : 17.259889502863560 Change is -0.000000001118403
Root 7 : 18.933258551463380 Change is -0.000004948724091
Root 8 : 20.025513627167710 Change is -0.000000000002559
Root 9 : 20.025513627172740 Change is -0.000000000002532
Root 10 : 22.361318316568720 Change is -0.000000349756037
Root 11 : 26.201032415527670 Change is -0.000000000000039
Root 12 : 26.683566704302250 Change is -0.000000000000079
Root 13 : 26.683566704306920 Change is -0.000000000000066
Root 14 : 27.319100266735590 Change is -0.000000000000018
Root 15 : 27.319100266745820 Change is 0.000000000000211
Convergence on energies, max DE= 4.95D-06.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.1605 1.3466 0.4276
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.1602 0.2200 0.0000 1.3944 0.6841
9 -0.2200 1.1602 0.0000 1.3944 0.6841
10 0.0000 0.0000 0.7819 0.6113 0.3349
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4659 0.2171 0.3038
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7009 -0.1329 0.0000 0.5090 0.4611
9 0.1329 -0.7009 0.0000 0.5090 0.4611
10 0.0000 0.0000 -0.5056 0.2556 0.2074
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0879 -0.4636 0.0000
9 0.4636 0.0879 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0023 -0.1485 0.0000
15 -0.1485 -0.0023 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6163 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6643 -0.6643 -0.5738 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.4636 -0.0879
9 0.0000 0.0000 0.0000 0.0000 0.0879 -0.4636
10 0.0000 0.0000 -0.6688 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.1515 -0.0181
15 0.0000 0.0000 0.0000 0.0000 -0.0181 1.1515
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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 -72.1159 72.1159 0.0000 0.0000
9 72.1159 -72.1159 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5406 0.5406 0.3604
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8132 -0.0292 0.0000 0.8425 0.5616
9 -0.0292 -0.8132 0.0000 0.8425 0.5616
10 0.0000 0.0000 -0.3953 0.3953 0.2635
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 10.7905 eV 114.90 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.68328
1A -> 6A -0.17906
1B -> 2B -0.68328
1B -> 6B 0.17906
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.774130753371
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 12.9620 eV 95.65 nm f=0.4276 <S**2>=0.000
1A -> 2A 0.70497
1B -> 2B 0.70497
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.3214 eV 93.07 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70412
1B -> 3B -0.70412
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.2907 eV 81.08 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70611
1B -> 3B 0.70611
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 17.2599 eV 71.83 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70019
1B -> 4B 0.62636
1B -> 5B 0.32563
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 17.2599 eV 71.83 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70019
1B -> 4B -0.32563
1B -> 5B 0.62636
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 18.9333 eV 65.48 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.18155
1A -> 6A -0.67953
1B -> 2B 0.18155
1B -> 6B 0.67953
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 20.0255 eV 61.91 nm f=0.6841 <S**2>=0.000
1A -> 4A 0.19471
1A -> 5A 0.67958
1B -> 4B 0.44702
1B -> 5B 0.54764
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 20.0255 eV 61.91 nm f=0.6841 <S**2>=0.000
1A -> 4A 0.67958
1A -> 5A -0.19471
1B -> 4B -0.54764
1B -> 5B 0.44702
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 22.3613 eV 55.45 nm f=0.3349 <S**2>=0.000
1A -> 6A -0.70472
1B -> 6B -0.70472
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 26.2010 eV 47.32 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70539
1B -> 7B 0.70539
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 26.6836 eV 46.46 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.69391
1A -> 9A 0.13332
1B -> 8B -0.53335
1B -> 9B -0.46349
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 26.6836 eV 46.46 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.13332
1A -> 9A 0.69391
1B -> 8B 0.46349
1B -> 9B -0.53335
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 27.3191 eV 45.38 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.65562
1A -> 9A -0.26464
1B -> 8B 0.69990
1B -> 9B 0.10003
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 27.3191 eV 45.38 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.26464
1A -> 9A -0.65562
1B -> 8B 0.10003
1B -> 9B -0.69990
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 5 1.417295
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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 0.750000( 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
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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 0.7055696115 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 3.24D-05 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:57:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:57:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.907812567391843
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338512.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.17170469019045
DIIS: error= 6.82D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17170469019045 IErMin= 1 ErrMin= 6.82D-03
ErrMax= 6.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 2.20D-03
IDIUse=3 WtCom= 9.32D-01 WtEn= 6.82D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.741 Goal= None Shift= 0.000
Gap= 2.741 Goal= None Shift= 0.000
GapD= 2.741 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.22D-04 MaxDP=2.05D-03 OVMax= 1.30D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.17209477384211 Delta-E= -0.000390083652 Rises=F Damp=F
DIIS: error= 6.89D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17209477384211 IErMin= 2 ErrMin= 6.89D-04
ErrMax= 6.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-06 BMatP= 2.20D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.89D-03
Coeff-Com: 0.185D-01 0.982D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.183D-01 0.982D+00
Gap= 0.586 Goal= None Shift= 0.000
Gap= 0.586 Goal= None Shift= 0.000
RMSDP=9.41D-06 MaxDP=2.01D-04 DE=-3.90D-04 OVMax= 9.36D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.17209545172201 Delta-E= -0.000000677880 Rises=F Damp=F
DIIS: error= 4.74D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17209545172201 IErMin= 1 ErrMin= 4.74D-05
ErrMax= 4.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-08 BMatP= 5.75D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.585 Goal= None Shift= 0.000
Gap= 0.585 Goal= None Shift= 0.000
RMSDP=9.41D-06 MaxDP=2.01D-04 DE=-6.78D-07 OVMax= 8.19D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.17209546703366 Delta-E= -0.000000015312 Rises=F Damp=F
DIIS: error= 5.32D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17209546703366 IErMin= 2 ErrMin= 5.32D-06
ErrMax= 5.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-10 BMatP= 5.75D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.234D-01 0.102D+01
Coeff: -0.234D-01 0.102D+01
Gap= 0.585 Goal= None Shift= 0.000
Gap= 0.585 Goal= None Shift= 0.000
RMSDP=2.24D-07 MaxDP=4.82D-06 DE=-1.53D-08 OVMax= 8.66D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.17209546725350 Delta-E= -0.000000000220 Rises=F Damp=F
DIIS: error= 4.69D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.17209546725350 IErMin= 3 ErrMin= 4.69D-07
ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-12 BMatP= 5.96D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.685D-02-0.460D-01 0.105D+01
Coeff: -0.685D-02-0.460D-01 0.105D+01
Gap= 0.585 Goal= None Shift= 0.000
Gap= 0.585 Goal= None Shift= 0.000
RMSDP=3.94D-08 MaxDP=7.06D-07 DE=-2.20D-10 OVMax= 1.42D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.17209546725896 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 2.37D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.17209546725896 IErMin= 4 ErrMin= 2.37D-08
ErrMax= 2.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-14 BMatP= 7.04D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-02-0.196D-02-0.105D+00 0.111D+01
Coeff: 0.102D-02-0.196D-02-0.105D+00 0.111D+01
Gap= 0.585 Goal= None Shift= 0.000
Gap= 0.585 Goal= None Shift= 0.000
RMSDP=3.56D-09 MaxDP=6.75D-08 DE=-5.46D-12 OVMax= 9.88D-08
SCF Done: E(UCAM-B3LYP) = -1.17209546726 A.U. after 6 cycles
NFock= 6 Conv=0.36D-08 -V/T= 2.0429
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.123827285482D+00 PE=-3.613742735444D+00 EE= 6.122503712493D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.90011519D+02
**** Warning!!: The largest beta MO coefficient is 0.90011519D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 10.144242978996480
Root 2 : 12.633014644911960
Root 3 : 13.105926622531450
Root 4 : 15.084655503713790
Root 5 : 16.904258304182060
Root 6 : 16.904258304185280
Root 7 : 18.643632966091050
Root 8 : 19.681945431662660
Root 9 : 19.681945431668590
Root 10 : 22.656186074878000
Root 11 : 25.753667568288570
Root 12 : 26.226507601876090
Root 13 : 26.226507601881480
Root 14 : 26.906051873599470
Root 15 : 26.906051873612930
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.003064860384803
Root 2 not converged, maximum delta is 0.018160934362607
Root 3 not converged, maximum delta is 0.005575142398050
Root 4 not converged, maximum delta is 0.004694156191115
Root 5 not converged, maximum delta is 0.003076670454749
Root 6 not converged, maximum delta is 0.003076670454743
Root 7 not converged, maximum delta is 0.052613744666718
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.099934561539862
Root 11 not converged, maximum delta is 0.017810394155384
Root 12 not converged, maximum delta is 0.012567058325964
Root 13 not converged, maximum delta is 0.012567058325953
Root 14 not converged, maximum delta is 0.017761261169529
Root 15 not converged, maximum delta is 0.017761261169582
Excitation Energies [eV] at current iteration:
Root 1 : 10.140066322437940 Change is -0.004176656558536
Root 2 : 12.585789098444250 Change is -0.047225546467710
Root 3 : 13.095993478467400 Change is -0.009933144064050
Root 4 : 15.068911870440790 Change is -0.015743633273002
Root 5 : 16.903920308057230 Change is -0.000337996124831
Root 6 : 16.903920308060460 Change is -0.000337996124822
Root 7 : 18.265899741898030 Change is -0.377733224193025
Root 8 : 19.681751591867110 Change is -0.000193839795553
Root 9 : 19.681751591873060 Change is -0.000193839795538
Root 10 : 21.701637852443220 Change is -0.954548222434774
Root 11 : 25.655775565884500 Change is -0.097892002404075
Root 12 : 26.170939331642740 Change is -0.055568270233349
Root 13 : 26.170939331648090 Change is -0.055568270233388
Root 14 : 26.838467745526730 Change is -0.067584128072736
Root 15 : 26.838467745539500 Change is -0.067584128073425
Iteration 3 Dimension 43 NMult 30 NNew 13
CISAX will form 13 AO SS matrices at one time.
NMat= 13 NSing= 13 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.004642262459701
Root 8 not converged, maximum delta is 0.005972549370467
Root 9 not converged, maximum delta is 0.005972549370468
Root 10 not converged, maximum delta is 0.002303932400142
Root 11 not converged, maximum delta is 0.001046641590764
Root 12 not converged, maximum delta is 0.008357774174064
Root 13 not converged, maximum delta is 0.008357774174066
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 10.140058997559680 Change is -0.000007324878261
Root 2 : 12.585755628626360 Change is -0.000033469817888
Root 3 : 13.095943092543510 Change is -0.000050385923890
Root 4 : 15.068853768485920 Change is -0.000058101954872
Root 5 : 16.903917705104230 Change is -0.000002602953001
Root 6 : 16.903917705107440 Change is -0.000002602953019
Root 7 : 18.262359049984700 Change is -0.003540691913335
Root 8 : 19.681751591855470 Change is -0.000000000011634
Root 9 : 19.681751591861480 Change is -0.000000000011577
Root 10 : 21.700673399409420 Change is -0.000964453033806
Root 11 : 25.655510880220230 Change is -0.000264685664260
Root 12 : 26.170847792733710 Change is -0.000091538909028
Root 13 : 26.170847792738990 Change is -0.000091538909103
Root 14 : 26.838402502107590 Change is -0.000065243419140
Root 15 : 26.838402502120270 Change is -0.000065243419231
Iteration 4 Dimension 50 NMult 43 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.005668423317024
Root 9 not converged, maximum delta is 0.005668423317024
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.019476367843129
Root 13 not converged, maximum delta is 0.019476367843128
Root 14 not converged, maximum delta is 0.010018118060195
Root 15 not converged, maximum delta is 0.010018118060184
Excitation Energies [eV] at current iteration:
Root 1 : 10.140058995569320 Change is -0.000000001990366
Root 2 : 12.585755530929540 Change is -0.000000097696820
Root 3 : 13.095943078621530 Change is -0.000000013921979
Root 4 : 15.068853768485870 Change is -0.000000000000045
Root 5 : 16.903917705103830 Change is -0.000000000000399
Root 6 : 16.903917705107040 Change is -0.000000000000396
Root 7 : 18.262347299888100 Change is -0.000011750096596
Root 8 : 19.681751225023480 Change is -0.000000366831998
Root 9 : 19.681751225029460 Change is -0.000000366832016
Root 10 : 21.700670091729270 Change is -0.000003307680145
Root 11 : 25.655510441539850 Change is -0.000000438680386
Root 12 : 26.170847614365760 Change is -0.000000178367953
Root 13 : 26.170847614371130 Change is -0.000000178367857
Root 14 : 26.838402502049520 Change is -0.000000000058074
Root 15 : 26.838402502062160 Change is -0.000000000058110
Iteration 5 Dimension 52 NMult 50 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
DSYEVD-2 returned Info= 105 IAlg= 4 N= 52 NDim= 52 NE2= 286617 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.014406218274324
Root 13 not converged, maximum delta is 0.014406218274318
Root 14 not converged, maximum delta is 0.004631462223118
Root 15 not converged, maximum delta is 0.004631462223126
Excitation Energies [eV] at current iteration:
Root 1 : 10.140058995569370 Change is 0.000000000000050
Root 2 : 12.585755530929570 Change is 0.000000000000035
Root 3 : 13.095943078621570 Change is 0.000000000000039
Root 4 : 15.068853768485810 Change is -0.000000000000060
Root 5 : 16.903917705103830 Change is -0.000000000000003
Root 6 : 16.903917705107040 Change is -0.000000000000003
Root 7 : 18.262347299888050 Change is -0.000000000000054
Root 8 : 19.681751225023500 Change is 0.000000000000021
Root 9 : 19.681751225029490 Change is 0.000000000000033
Root 10 : 21.700670091729260 Change is -0.000000000000009
Root 11 : 25.655510441539820 Change is -0.000000000000024
Root 12 : 26.170847614365680 Change is -0.000000000000076
Root 13 : 26.170847614371030 Change is -0.000000000000097
Root 14 : 26.838402406647120 Change is -0.000000095402394
Root 15 : 26.838402406659690 Change is -0.000000095402473
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.2196 1.4874 0.4586
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.1908 0.1696 0.0000 1.4468 0.6976
9 -0.1696 1.1908 0.0000 1.4468 0.6976
10 0.0000 0.0000 0.7837 0.6142 0.3266
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4687 0.2197 0.3167
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7029 -0.1001 0.0000 0.5041 0.4646
9 0.1001 -0.7029 0.0000 0.5041 0.4646
10 0.0000 0.0000 -0.4802 0.2306 0.1928
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0709 -0.4981 0.0000
9 0.4981 0.0709 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -0.0363 -0.1661 0.0000
15 -0.1661 0.0363 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6643 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6793 -0.6793 -0.5837 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.4981 -0.0709
9 0.0000 0.0000 0.0000 0.0000 0.0709 -0.4981
10 0.0000 0.0000 -0.6806 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.1416 0.2495
15 0.0000 0.0000 0.0000 0.0000 0.2495 1.1416
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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 -59.7330 59.7330 0.0000 0.0000
9 59.7330 -59.7330 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5716 0.5716 0.3811
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8370 -0.0170 0.0000 0.8540 0.5693
9 -0.0170 -0.8370 0.0000 0.8540 0.5693
10 0.0000 0.0000 -0.3763 0.3763 0.2509
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 10.1401 eV 122.27 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.68143
1A -> 6A -0.18564
1B -> 2B -0.68143
1B -> 6B 0.18564
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.799455139683
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 12.5858 eV 98.51 nm f=0.4586 <S**2>=0.000
1A -> 2A 0.70408
1B -> 2B 0.70408
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.0959 eV 94.67 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70423
1B -> 3B -0.70423
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.0689 eV 82.28 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70615
1B -> 3B 0.70615
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 16.9039 eV 73.35 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70485
1B -> 4B -0.45891
1B -> 5B 0.53650
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 16.9039 eV 73.35 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70485
1B -> 4B 0.53650
1B -> 5B 0.45891
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 18.2623 eV 67.89 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.18828
1A -> 6A -0.67775
1B -> 2B 0.18828
1B -> 6B 0.67775
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 19.6818 eV 62.99 nm f=0.6976 <S**2>=0.000
1A -> 4A 0.29276
1A -> 5A 0.64347
1B -> 4B -0.23417
1B -> 5B 0.66703
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 19.6818 eV 62.99 nm f=0.6976 <S**2>=0.000
1A -> 4A 0.64347
1A -> 5A -0.29276
1B -> 4B 0.66703
1B -> 5B 0.23417
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 21.7007 eV 57.13 nm f=0.3266 <S**2>=0.000
1A -> 6A -0.70387
1B -> 6B -0.70387
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 25.6555 eV 48.33 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70541
1B -> 7B 0.70541
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 26.1708 eV 47.37 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.65143
1A -> 9A -0.27370
1B -> 8B 0.58720
1B -> 9B 0.39303
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 26.1708 eV 47.37 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.27370
1A -> 9A 0.65143
1B -> 8B 0.39303
1B -> 9B -0.58720
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 26.8384 eV 46.20 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.31474
1A -> 9A -0.63310
1B -> 8B -0.18808
1B -> 9B -0.68154
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 26.8384 eV 46.20 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.63310
1A -> 9A -0.31474
1B -> 8B 0.68154
1B -> 9B -0.18808
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 09:57:18 2021, MaxMem= 33554432 cpu: 10.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 6 1.511781
Leave Link 108 at Tue Feb 23 09:57:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.800000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.800000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 1567.0471884 1567.0471884
Leave Link 202 at Tue Feb 23 09:57:18 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 09:57:18 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 09:57:19 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:57:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:57:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.907750728516230
Leave Link 401 at Tue Feb 23 09:57:19 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338512.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.16996200312112
DIIS: error= 6.17D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16996200312112 IErMin= 1 ErrMin= 6.17D-03
ErrMax= 6.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-03 BMatP= 1.77D-03
IDIUse=3 WtCom= 9.38D-01 WtEn= 6.17D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.563 Goal= None Shift= 0.000
Gap= 2.563 Goal= None Shift= 0.000
GapD= 2.563 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.17D-04 MaxDP=1.93D-03 OVMax= 1.23D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.17029879037345 Delta-E= -0.000336787252 Rises=F Damp=F
DIIS: error= 5.98D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17029879037345 IErMin= 2 ErrMin= 5.98D-04
ErrMax= 5.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-06 BMatP= 1.77D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.98D-03
Coeff-Com: 0.155D-01 0.985D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.154D-01 0.985D+00
Gap= 0.567 Goal= None Shift= 0.000
Gap= 0.567 Goal= None Shift= 0.000
RMSDP=8.51D-06 MaxDP=1.93D-04 DE=-3.37D-04 OVMax= 8.01D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.17029941282807 Delta-E= -0.000000622455 Rises=F Damp=F
DIIS: error= 3.93D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17029941282807 IErMin= 1 ErrMin= 3.93D-05
ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-08 BMatP= 4.11D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.567 Goal= None Shift= 0.000
Gap= 0.567 Goal= None Shift= 0.000
RMSDP=8.51D-06 MaxDP=1.93D-04 DE=-6.22D-07 OVMax= 7.34D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.17029942501966 Delta-E= -0.000000012192 Rises=F Damp=F
DIIS: error= 4.59D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17029942501966 IErMin= 2 ErrMin= 4.59D-06
ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 4.11D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.451D-01 0.105D+01
Coeff: -0.451D-01 0.105D+01
Gap= 0.567 Goal= None Shift= 0.000
Gap= 0.567 Goal= None Shift= 0.000
RMSDP=2.35D-07 MaxDP=5.07D-06 DE=-1.22D-08 OVMax= 8.56D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.17029942521924 Delta-E= -0.000000000200 Rises=F Damp=F
DIIS: error= 3.63D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.17029942521924 IErMin= 3 ErrMin= 3.63D-07
ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 4.87D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.564D-02-0.451D-01 0.105D+01
Coeff: -0.564D-02-0.451D-01 0.105D+01
Gap= 0.567 Goal= None Shift= 0.000
Gap= 0.567 Goal= None Shift= 0.000
RMSDP=3.61D-08 MaxDP=6.76D-07 DE=-2.00D-10 OVMax= 1.26D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.17029942522364 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 2.05D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.17029942522364 IErMin= 4 ErrMin= 2.05D-08
ErrMax= 2.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-14 BMatP= 4.94D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.977D-03-0.297D-02-0.965D-01 0.110D+01
Coeff: 0.977D-03-0.297D-02-0.965D-01 0.110D+01
Gap= 0.567 Goal= None Shift= 0.000
Gap= 0.567 Goal= None Shift= 0.000
RMSDP=3.19D-09 MaxDP=6.28D-08 DE=-4.41D-12 OVMax= 8.55D-08
SCF Done: E(UCAM-B3LYP) = -1.17029942522 A.U. after 6 cycles
NFock= 6 Conv=0.32D-08 -V/T= 2.0849
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.078687864021D+00 PE=-3.505421071848D+00 EE= 5.949622718654D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 09:57:20 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.81778856D+02
**** Warning!!: The largest beta MO coefficient is 0.81778856D+02
Leave Link 801 at Tue Feb 23 09:57:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 9.498531840840648
Root 2 : 12.260244527658440
Root 3 : 12.896899845332900
Root 4 : 14.873890923646180
Root 5 : 16.576797699776660
Root 6 : 16.576797699778110
Root 7 : 17.914671753685680
Root 8 : 19.361093632109710
Root 9 : 19.361093632116460
Root 10 : 21.743076859670530
Root 11 : 25.183202931845840
Root 12 : 25.709997180611370
Root 13 : 25.709997180614740
Root 14 : 26.416731885404820
Root 15 : 26.416731885411500
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.004453168245009
Root 2 not converged, maximum delta is 0.012987050321147
Root 3 not converged, maximum delta is 0.005555699913158
Root 4 not converged, maximum delta is 0.004082554844598
Root 5 not converged, maximum delta is 0.003079268202195
Root 6 not converged, maximum delta is 0.003079268202193
Root 7 not converged, maximum delta is 0.040092020597489
Root 8 not converged, maximum delta is 0.001189413337223
Root 9 not converged, maximum delta is 0.001189413337229
Root 10 not converged, maximum delta is 0.078176148085010
Root 11 not converged, maximum delta is 0.013469401695314
Root 12 not converged, maximum delta is 0.039791488151096
Root 13 not converged, maximum delta is 0.039791488151076
Root 14 not converged, maximum delta is 0.013124467440757
Root 15 not converged, maximum delta is 0.013124467440825
Excitation Energies [eV] at current iteration:
Root 1 : 9.494463141302223 Change is -0.004068699538426
Root 2 : 12.227641177627550 Change is -0.032603350030891
Root 3 : 12.889385350788790 Change is -0.007514494544117
Root 4 : 14.863271234994450 Change is -0.010619688651733
Root 5 : 16.576424228367650 Change is -0.000373471409007
Root 6 : 16.576424228369110 Change is -0.000373471409001
Root 7 : 17.650430483954440 Change is -0.264241269731247
Root 8 : 19.360729692532720 Change is -0.000363939576988
Root 9 : 19.360729692539530 Change is -0.000363939576939
Root 10 : 21.073381100884080 Change is -0.669695758786452
Root 11 : 25.115101511462600 Change is -0.068101420383245
Root 12 : 25.676685731754640 Change is -0.033311448856731
Root 13 : 25.676685731757990 Change is -0.033311448856755
Root 14 : 26.375932819785530 Change is -0.040799065619289
Root 15 : 26.375932819791860 Change is -0.040799065619642
Iteration 3 Dimension 45 NMult 30 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 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 0.097674739314050
Root 6 not converged, maximum delta is 0.097674739314048
Root 7 not converged, maximum delta is 0.003800227126679
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.002585185998627
Root 11 not converged, maximum delta is 0.001104175647551
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.003751700629814
Root 15 not converged, maximum delta is 0.003751700629814
Excitation Energies [eV] at current iteration:
Root 1 : 9.494454793230984 Change is -0.000008348071237
Root 2 : 12.227613178133080 Change is -0.000027999494470
Root 3 : 12.889341842078730 Change is -0.000043508710059
Root 4 : 14.863228689510520 Change is -0.000042545483926
Root 5 : 16.576421438251670 Change is -0.000002790115986
Root 6 : 16.576421438253010 Change is -0.000002790116097
Root 7 : 17.648351591005760 Change is -0.002078892948682
Root 8 : 19.360729157011900 Change is -0.000000535520822
Root 9 : 19.360729157018710 Change is -0.000000535520819
Root 10 : 21.072529394687990 Change is -0.000851706196092
Root 11 : 25.114860189341940 Change is -0.000241322120663
Root 12 : 25.676615083906420 Change is -0.000070647848219
Root 13 : 25.676615083909770 Change is -0.000070647848219
Root 14 : 26.375883496462660 Change is -0.000049323322869
Root 15 : 26.375883496469100 Change is -0.000049323322764
Iteration 4 Dimension 50 NMult 45 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 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 0.091659007036504
Root 6 not converged, maximum delta is 0.091659007036508
Root 7 has converged.
Root 8 not converged, maximum delta is 0.002017913540202
Root 9 not converged, maximum delta is 0.002017913540205
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.053061169974544
Root 13 not converged, maximum delta is 0.053061169974551
Root 14 not converged, maximum delta is 0.005418911808324
Root 15 not converged, maximum delta is 0.005418911808317
Excitation Energies [eV] at current iteration:
Root 1 : 9.494454792506215 Change is -0.000000000724770
Root 2 : 12.227613065145470 Change is -0.000000112987609
Root 3 : 12.889341828903310 Change is -0.000000013175414
Root 4 : 14.863228689510520 Change is -0.000000000000003
Root 5 : 16.576421438251660 Change is -0.000000000000003
Root 6 : 16.576421438253100 Change is 0.000000000000085
Root 7 : 17.648343335525740 Change is -0.000008255480011
Root 8 : 19.360729157011940 Change is 0.000000000000039
Root 9 : 19.360729157018680 Change is -0.000000000000024
Root 10 : 21.072523167801760 Change is -0.000006226886225
Root 11 : 25.114859768537390 Change is -0.000000420804543
Root 12 : 25.676615083905920 Change is -0.000000000000495
Root 13 : 25.676615083909250 Change is -0.000000000000517
Root 14 : 26.375883422214260 Change is -0.000000074248405
Root 15 : 26.375883422220460 Change is -0.000000074248638
Iteration 5 Dimension 52 NMult 50 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 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 0.005129994979055
Root 6 not converged, maximum delta is 0.005129994979053
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001446133205303
Root 9 not converged, maximum delta is 0.001446133205304
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.052496743322215
Root 13 not converged, maximum delta is 0.052496743322220
Root 14 not converged, maximum delta is 0.025609144055650
Root 15 not converged, maximum delta is 0.025609144055646
Excitation Energies [eV] at current iteration:
Root 1 : 9.494454792506234 Change is 0.000000000000020
Root 2 : 12.227613065145490 Change is 0.000000000000018
Root 3 : 12.889341828903330 Change is 0.000000000000020
Root 4 : 14.863228689510540 Change is 0.000000000000018
Root 5 : 16.576421438251660 Change is -0.000000000000009
Root 6 : 16.576421438253100 Change is 0.000000000000000
Root 7 : 17.648343335525770 Change is 0.000000000000021
Root 8 : 19.360729157011900 Change is -0.000000000000033
Root 9 : 19.360729157018700 Change is 0.000000000000012
Root 10 : 21.072523167801730 Change is -0.000000000000033
Root 11 : 25.114859768537380 Change is -0.000000000000012
Root 12 : 25.676614929661810 Change is -0.000000154244113
Root 13 : 25.676614929665140 Change is -0.000000154244110
Root 14 : 26.375883422214270 Change is 0.000000000000006
Root 15 : 26.375883422220550 Change is 0.000000000000094
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.2799 1.6380 0.4907
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.2219 0.0631 0.0000 1.4971 0.7101
9 -0.0631 1.2219 0.0000 1.4971 0.7101
10 0.0000 0.0000 0.7828 0.6128 0.3164
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4707 0.2215 0.3287
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7054 -0.0364 0.0000 0.4989 0.4675
9 0.0364 -0.7054 0.0000 0.4989 0.4675
10 0.0000 0.0000 -0.4535 0.2056 0.1770
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0275 -0.5332 0.0000
9 0.5332 0.0275 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -0.0459 -0.1871 0.0000
15 -0.1871 0.0459 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7116 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6937 -0.6937 -0.5935 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.5332 -0.0275
9 0.0000 0.0000 0.0000 0.0000 0.0275 -0.5332
10 0.0000 0.0000 -0.6855 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.1505 0.2824
15 0.0000 0.0000 0.0000 0.0000 0.2824 1.1505
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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 -23.7966 23.7966 0.0000 0.0000
9 23.7966 -23.7966 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6024 0.6024 0.4016
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8620 -0.0023 0.0000 0.8643 0.5762
9 -0.0023 -0.8620 0.0000 0.8643 0.5762
10 0.0000 0.0000 -0.3550 0.3550 0.2366
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 9.4945 eV 130.59 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.68005
1A -> 6A -0.19039
1B -> 2B -0.68005
1B -> 6B 0.19039
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.821384616584
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 12.2276 eV 101.40 nm f=0.4907 <S**2>=0.000
1A -> 2A 0.70298
1B -> 2B 0.70298
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.8893 eV 96.19 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70433
1B -> 3B -0.70433
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.8632 eV 83.42 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70618
1B -> 3B 0.70618
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 16.5764 eV 74.80 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.63311
1A -> 5A -0.31253
1B -> 4B 0.70353
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 16.5764 eV 74.80 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.31253
1A -> 5A -0.63311
1B -> 5B 0.70353
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 17.6483 eV 70.25 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.19313
1A -> 6A -0.67648
1B -> 2B 0.19313
1B -> 6B 0.67648
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 19.3607 eV 64.04 nm f=0.7101 <S**2>=0.000
1A -> 4A 0.49089
1A -> 5A 0.50873
1B -> 4B 0.64285
1B -> 5B 0.29415
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 19.3607 eV 64.04 nm f=0.7101 <S**2>=0.000
1A -> 4A -0.50873
1A -> 5A 0.49089
1B -> 4B -0.29415
1B -> 5B 0.64285
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 21.0725 eV 58.84 nm f=0.3164 <S**2>=0.000
1A -> 6A -0.70283
1B -> 6B -0.70283
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 25.1149 eV 49.37 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70541
1B -> 7B 0.70541
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 25.6766 eV 48.29 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.70183
1B -> 8B 0.60434
1B -> 9B 0.36611
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 25.6766 eV 48.29 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70183
1B -> 8B 0.36611
1B -> 9B -0.60434
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 26.3759 eV 47.01 nm f=0.0000 <S**2>=0.000
1A -> 9A -0.70195
1B -> 8B 0.21479
1B -> 9B -0.67361
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 26.3759 eV 47.01 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.70195
1B -> 8B 0.67361
1B -> 9B 0.21479
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 09:57:31 2021, MaxMem= 33554432 cpu: 10.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 7 1.606267
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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 0.850000( 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
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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 0.6225614219 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 09:57:31 2021, 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= 6.46D-05 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:57:31 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:57:31 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.905675304749713
Leave Link 401 at Tue Feb 23 09:57:32 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338512.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.16586604429454
DIIS: error= 5.62D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16586604429454 IErMin= 1 ErrMin= 5.62D-03
ErrMax= 5.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 1.44D-03
IDIUse=3 WtCom= 9.44D-01 WtEn= 5.62D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.415 Goal= None Shift= 0.000
Gap= 2.415 Goal= None Shift= 0.000
GapD= 2.415 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.12D-04 MaxDP=1.77D-03 OVMax= 1.15D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16615686688038 Delta-E= -0.000290822586 Rises=F Damp=F
DIIS: error= 5.19D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16615686688038 IErMin= 2 ErrMin= 5.19D-04
ErrMax= 5.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-06 BMatP= 1.44D-03
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.19D-03
Coeff-Com: 0.125D-01 0.988D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.124D-01 0.988D+00
Gap= 0.549 Goal= None Shift= 0.000
Gap= 0.549 Goal= None Shift= 0.000
RMSDP=7.82D-06 MaxDP=1.88D-04 DE=-2.91D-04 OVMax= 6.85D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.16615765497475 Delta-E= -0.000000788094 Rises=F Damp=F
DIIS: error= 3.25D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16615765497475 IErMin= 1 ErrMin= 3.25D-05
ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 3.08D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.549 Goal= None Shift= 0.000
Gap= 0.549 Goal= None Shift= 0.000
RMSDP=7.82D-06 MaxDP=1.88D-04 DE=-7.88D-07 OVMax= 6.69D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.16615766506238 Delta-E= -0.000000010088 Rises=F Damp=F
DIIS: error= 4.02D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16615766506238 IErMin= 2 ErrMin= 4.02D-06
ErrMax= 4.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-10 BMatP= 3.08D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.684D-01 0.107D+01
Coeff: -0.684D-01 0.107D+01
Gap= 0.549 Goal= None Shift= 0.000
Gap= 0.549 Goal= None Shift= 0.000
RMSDP=2.47D-07 MaxDP=5.33D-06 DE=-1.01D-08 OVMax= 8.68D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16615766524945 Delta-E= -0.000000000187 Rises=F Damp=F
DIIS: error= 2.68D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16615766524945 IErMin= 3 ErrMin= 2.68D-07
ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 4.15D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.386D-02-0.453D-01 0.105D+01
Coeff: -0.386D-02-0.453D-01 0.105D+01
Gap= 0.549 Goal= None Shift= 0.000
Gap= 0.549 Goal= None Shift= 0.000
RMSDP=3.23D-08 MaxDP=6.22D-07 DE=-1.87D-10 OVMax= 1.07D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.16615766525274 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.82D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.16615766525274 IErMin= 4 ErrMin= 1.82D-08
ErrMax= 1.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-14 BMatP= 3.33D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.915D-03-0.411D-02-0.846D-01 0.109D+01
Coeff: 0.915D-03-0.411D-02-0.846D-01 0.109D+01
Gap= 0.549 Goal= None Shift= 0.000
Gap= 0.549 Goal= None Shift= 0.000
RMSDP=2.83D-09 MaxDP=5.71D-08 DE=-3.30D-12 OVMax= 7.27D-08
SCF Done: E(UCAM-B3LYP) = -1.16615766525 A.U. after 6 cycles
NFock= 6 Conv=0.28D-08 -V/T= 2.1230
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.038439676257D+00 PE=-3.405772206809D+00 EE= 5.786134434294D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 09:57:33 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.68774277D+02
**** Warning!!: The largest beta MO coefficient is 0.68774277D+02
Leave Link 801 at Tue Feb 23 09:57:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 8.860993496854997
Root 2 : 11.905202599122040
Root 3 : 12.705184621275860
Root 4 : 14.678437084575980
Root 5 : 16.275926881424120
Root 6 : 16.275926881427020
Root 7 : 17.252840680115480
Root 8 : 19.061319664005660
Root 9 : 19.061319664013480
Root 10 : 20.881911086877630
Root 11 : 24.615311364083760
Root 12 : 25.218924123267450
Root 13 : 25.218924123270280
Root 14 : 25.954263547150850
Root 15 : 25.954263547157210
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.005414979427581
Root 2 not converged, maximum delta is 0.007802680685438
Root 3 not converged, maximum delta is 0.005498579019484
Root 4 not converged, maximum delta is 0.004147414742053
Root 5 not converged, maximum delta is 0.001718761566176
Root 6 not converged, maximum delta is 0.001718761566173
Root 7 not converged, maximum delta is 0.028091954392119
Root 8 not converged, maximum delta is 0.001198350648893
Root 9 not converged, maximum delta is 0.001198350648722
Root 10 not converged, maximum delta is 0.055881133745414
Root 11 not converged, maximum delta is 0.010262378580584
Root 12 not converged, maximum delta is 0.008984104493384
Root 13 not converged, maximum delta is 0.008984104493393
Root 14 not converged, maximum delta is 0.009527268762412
Root 15 not converged, maximum delta is 0.009527268762306
Excitation Energies [eV] at current iteration:
Root 1 : 8.856852629496576 Change is -0.004140867358423
Root 2 : 11.886101654203480 Change is -0.019100944918567
Root 3 : 12.699618847068950 Change is -0.005565774206913
Root 4 : 14.671558531359080 Change is -0.006878553216897
Root 5 : 16.275349542867930 Change is -0.000577338556189
Root 6 : 16.275349542870830 Change is -0.000577338556183
Root 7 : 17.088377123051370 Change is -0.164463557064109
Root 8 : 19.060701155393210 Change is -0.000618508612454
Root 9 : 19.060701155401030 Change is -0.000618508612451
Root 10 : 20.475085766823880 Change is -0.406825320053744
Root 11 : 24.569888851688670 Change is -0.045422512395091
Root 12 : 25.198913515722290 Change is -0.020010607545153
Root 13 : 25.198913515725070 Change is -0.020010607545201
Root 14 : 25.929374136385540 Change is -0.024889410765312
Root 15 : 25.929374136391820 Change is -0.024889410765384
Iteration 3 Dimension 45 NMult 30 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.003105306456458
Root 8 not converged, maximum delta is 0.001029579596855
Root 9 not converged, maximum delta is 0.001029579596854
Root 10 not converged, maximum delta is 0.002775586001465
Root 11 has converged.
Root 12 not converged, maximum delta is 0.006515950002624
Root 13 not converged, maximum delta is 0.006515950002622
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 8.856844509684198 Change is -0.000008119812377
Root 2 : 11.886082241415100 Change is -0.000019412788379
Root 3 : 12.699582084829990 Change is -0.000036762238956
Root 4 : 14.671529458034120 Change is -0.000029073324965
Root 5 : 16.275346354776210 Change is -0.000003188091722
Root 6 : 16.275346354779130 Change is -0.000003188091701
Root 7 : 17.087363035032450 Change is -0.001014088018920
Root 8 : 19.060700328272970 Change is -0.000000827120243
Root 9 : 19.060700328280810 Change is -0.000000827120219
Root 10 : 20.474444641449810 Change is -0.000641125374072
Root 11 : 24.569714673714030 Change is -0.000174177974635
Root 12 : 25.198860823292570 Change is -0.000052692429721
Root 13 : 25.198860823295360 Change is -0.000052692429712
Root 14 : 25.929336258325890 Change is -0.000037878059657
Root 15 : 25.929336258332210 Change is -0.000037878059612
Iteration 4 Dimension 49 NMult 45 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 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 0.004914185383907
Root 6 not converged, maximum delta is 0.004914185383908
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001173242307976
Root 9 not converged, maximum delta is 0.001173242307978
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.005667081273734
Root 13 not converged, maximum delta is 0.005667081273744
Root 14 not converged, maximum delta is 0.010172428859521
Root 15 not converged, maximum delta is 0.010172428859517
Excitation Energies [eV] at current iteration:
Root 1 : 8.856844509443873 Change is -0.000000000240325
Root 2 : 11.886082158506000 Change is -0.000000082909095
Root 3 : 12.699582084830010 Change is 0.000000000000020
Root 4 : 14.671529458034110 Change is -0.000000000000006
Root 5 : 16.275346354776250 Change is 0.000000000000036
Root 6 : 16.275346354779150 Change is 0.000000000000015
Root 7 : 17.087358335371960 Change is -0.000004699660493
Root 8 : 19.060700328273020 Change is 0.000000000000057
Root 9 : 19.060700328280800 Change is -0.000000000000009
Root 10 : 20.474438617504550 Change is -0.000006023945259
Root 11 : 24.569714673714050 Change is 0.000000000000018
Root 12 : 25.198860710159650 Change is -0.000000113132927
Root 13 : 25.198860710162450 Change is -0.000000113132915
Root 14 : 25.929336258320660 Change is -0.000000000005229
Root 15 : 25.929336258326930 Change is -0.000000000005275
Iteration 5 Dimension 53 NMult 49 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 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 0.004224790152925
Root 6 not converged, maximum delta is 0.004224790152925
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.003185105496164
Root 13 not converged, maximum delta is 0.003185105496181
Root 14 not converged, maximum delta is 0.003864380791630
Root 15 not converged, maximum delta is 0.003864380791617
Excitation Energies [eV] at current iteration:
Root 1 : 8.856844509443892 Change is 0.000000000000018
Root 2 : 11.886082158505990 Change is -0.000000000000008
Root 3 : 12.699582084829990 Change is -0.000000000000029
Root 4 : 14.671529458034130 Change is 0.000000000000015
Root 5 : 16.275346353396960 Change is -0.000000001379282
Root 6 : 16.275346353399860 Change is -0.000000001379285
Root 7 : 17.087358335371980 Change is 0.000000000000018
Root 8 : 19.060700328271590 Change is -0.000000000001432
Root 9 : 19.060700328279410 Change is -0.000000000001393
Root 10 : 20.474438617504560 Change is 0.000000000000009
Root 11 : 24.569714673714080 Change is 0.000000000000033
Root 12 : 25.198860710159620 Change is -0.000000000000027
Root 13 : 25.198860710162410 Change is -0.000000000000039
Root 14 : 25.929336207170720 Change is -0.000000051149935
Root 15 : 25.929336207177020 Change is -0.000000051149917
Convergence on energies, max DE= 5.11D-08.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.67D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.3410 1.7984 0.5237
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.2092 0.2883 0.0000 1.5452 0.7216
9 -0.2883 1.2092 0.0000 1.5452 0.7216
10 0.0000 0.0000 0.7791 0.6071 0.3045
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4717 0.2225 0.3396
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.6834 -0.1629 0.0000 0.4936 0.4698
9 0.1629 -0.6834 0.0000 0.4936 0.4698
10 0.0000 0.0000 -0.4257 0.1812 0.1606
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.1308 -0.5489 0.0000
9 0.5489 0.1308 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -0.0088 -0.2163 0.0000
15 -0.2163 0.0088 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7576 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7077 -0.7077 -0.6024 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.5489 -0.1308
9 0.0000 0.0000 0.0000 0.0000 0.1308 -0.5489
10 0.0000 0.0000 -0.6838 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.1990 0.0490
15 0.0000 0.0000 0.0000 0.0000 0.0490 1.1990
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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 -111.8863 111.8863 0.0000 0.0000
9 111.8863 -111.8863 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6325 0.6325 0.4217
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8264 -0.0470 0.0000 0.8733 0.5822
9 -0.0470 -0.8264 0.0000 0.8733 0.5822
10 0.0000 0.0000 -0.3317 0.3317 0.2211
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 8.8568 eV 139.99 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.67922
1A -> 6A -0.19316
1B -> 2B -0.67922
1B -> 6B 0.19316
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.840674604382
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 11.8861 eV 104.31 nm f=0.5237 <S**2>=0.000
1A -> 2A 0.70167
1B -> 2B 0.70167
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.6996 eV 97.63 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70442
1B -> 3B -0.70442
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.6715 eV 84.51 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70621
1B -> 3B 0.70621
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 16.2753 eV 76.18 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.45494
1A -> 5A -0.54000
1B -> 4B -0.31786
1B -> 5B 0.63050
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 16.2753 eV 76.18 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.54000
1A -> 5A 0.45494
1B -> 4B 0.63050
1B -> 5B 0.31786
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 17.0874 eV 72.56 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.19596
1A -> 6A -0.67579
1B -> 2B 0.19596
1B -> 6B 0.67579
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 19.0607 eV 65.05 nm f=0.7216 <S**2>=0.000
1A -> 4A 0.52183
1A -> 5A 0.47695
1B -> 4B -0.23360
1B -> 5B 0.66725
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 19.0607 eV 65.05 nm f=0.7216 <S**2>=0.000
1A -> 4A 0.47695
1A -> 5A -0.52183
1B -> 4B 0.66725
1B -> 5B 0.23360
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 20.4744 eV 60.56 nm f=0.3045 <S**2>=0.000
1A -> 6A -0.70158
1B -> 6B -0.70158
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 24.5697 eV 50.46 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70539
1B -> 7B 0.70539
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 25.1989 eV 49.20 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.65364
1A -> 9A -0.26834
1B -> 8B 0.40857
1B -> 9B 0.57647
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 25.1989 eV 49.20 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.26834
1A -> 9A -0.65364
1B -> 8B -0.57647
1B -> 9B 0.40857
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 25.9293 eV 47.82 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.68775
1A -> 9A 0.16399
1B -> 8B -0.66874
1B -> 9B -0.22950
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 25.9293 eV 47.82 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.16399
1A -> 9A 0.68775
1B -> 8B -0.22950
1B -> 9B 0.66874
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 09:57:43 2021, MaxMem= 33554432 cpu: 10.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 8 1.700754
Leave Link 108 at Tue Feb 23 09:57:43 2021, 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 Tue Feb 23 09:57:43 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 09:57:44 2021, 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= 9.11D-05 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 09:57:44 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:57:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:57:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.902152515917531
Leave Link 401 at Tue Feb 23 09:57:44 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338512.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.16006327486371
DIIS: error= 5.16D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16006327486371 IErMin= 1 ErrMin= 5.16D-03
ErrMax= 5.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 1.18D-03
IDIUse=3 WtCom= 9.48D-01 WtEn= 5.16D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.287 Goal= None Shift= 0.000
Gap= 2.287 Goal= None Shift= 0.000
GapD= 2.287 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.07D-04 MaxDP=1.58D-03 OVMax= 1.08D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16031457937048 Delta-E= -0.000251304507 Rises=F Damp=F
DIIS: error= 4.50D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16031457937048 IErMin= 2 ErrMin= 4.50D-04
ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 1.18D-03
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.50D-03
Coeff-Com: 0.919D-02 0.991D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.915D-02 0.991D+00
Gap= 0.532 Goal= None Shift= 0.000
Gap= 0.532 Goal= None Shift= 0.000
RMSDP=7.33D-06 MaxDP=1.85D-04 DE=-2.51D-04 OVMax= 5.88D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.16031516576854 Delta-E= -0.000000586398 Rises=F Damp=F
DIIS: error= 2.72D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16031516576854 IErMin= 1 ErrMin= 2.72D-05
ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 2.40D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.531 Goal= None Shift= 0.000
Gap= 0.531 Goal= None Shift= 0.000
RMSDP=7.33D-06 MaxDP=1.85D-04 DE=-5.86D-07 OVMax= 6.24D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.16031517448117 Delta-E= -0.000000008713 Rises=F Damp=F
DIIS: error= 3.60D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16031517448117 IErMin= 2 ErrMin= 3.60D-06
ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-10 BMatP= 2.40D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.898D-01 0.109D+01
Coeff: -0.898D-01 0.109D+01
Gap= 0.531 Goal= None Shift= 0.000
Gap= 0.531 Goal= None Shift= 0.000
RMSDP=2.58D-07 MaxDP=5.66D-06 DE=-8.71D-09 OVMax= 8.87D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16031517465990 Delta-E= -0.000000000179 Rises=F Damp=F
DIIS: error= 1.91D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16031517465990 IErMin= 3 ErrMin= 1.91D-07
ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 3.65D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.173D-02-0.489D-01 0.105D+01
Coeff: -0.173D-02-0.489D-01 0.105D+01
Gap= 0.531 Goal= None Shift= 0.000
Gap= 0.531 Goal= None Shift= 0.000
RMSDP=2.87D-08 MaxDP=5.65D-07 DE=-1.79D-10 OVMax= 9.05D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.16031517466228 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.53D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.16031517466228 IErMin= 4 ErrMin= 1.53D-08
ErrMax= 1.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-14 BMatP= 2.24D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.856D-03-0.477D-02-0.732D-01 0.108D+01
Coeff: 0.856D-03-0.477D-02-0.732D-01 0.108D+01
Gap= 0.531 Goal= None Shift= 0.000
Gap= 0.531 Goal= None Shift= 0.000
RMSDP=2.47D-09 MaxDP=5.04D-08 DE=-2.38D-12 OVMax= 6.02D-08
SCF Done: E(UCAM-B3LYP) = -1.16031517466 A.U. after 6 cycles
NFock= 6 Conv=0.25D-08 -V/T= 2.1574
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.002516663181D+00 PE=-3.313941980831D+00 EE= 5.631354667761D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 09:57:45 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.54008758D+02
**** Warning!!: The largest beta MO coefficient is 0.54008758D+02
Leave Link 801 at Tue Feb 23 09:57:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 8.234838121650503
Root 2 : 11.570773382199760
Root 3 : 12.529344623554400
Root 4 : 14.497033070167630
Root 5 : 15.999396738675540
Root 6 : 15.999396738678490
Root 7 : 16.675774470945720
Root 8 : 18.780721432097490
Root 9 : 18.780721432105780
Root 10 : 20.144968362707920
Root 11 : 24.048636471373370
Root 12 : 24.747487338745230
Root 13 : 24.747487338750030
Root 14 : 25.511290762931740
Root 15 : 25.511290762938020
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.005842694820311
Root 2 not converged, maximum delta is 0.004741514062253
Root 3 not converged, maximum delta is 0.005391345362746
Root 4 not converged, maximum delta is 0.004069588667096
Root 5 not converged, maximum delta is 0.001902191852321
Root 6 not converged, maximum delta is 0.001902191852315
Root 7 not converged, maximum delta is 0.018733957105109
Root 8 not converged, maximum delta is 0.001375035346382
Root 9 not converged, maximum delta is 0.001375035346464
Root 10 not converged, maximum delta is 0.038503770842311
Root 11 not converged, maximum delta is 0.008072268092533
Root 12 not converged, maximum delta is 0.006352008100636
Root 13 not converged, maximum delta is 0.006352008100672
Root 14 not converged, maximum delta is 0.007442141134316
Root 15 not converged, maximum delta is 0.007442141134328
Excitation Energies [eV] at current iteration:
Root 1 : 8.230763433203249 Change is -0.004074688447253
Root 2 : 11.560019366388710 Change is -0.010754015811049
Root 3 : 12.525269195345420 Change is -0.004075428208976
Root 4 : 14.492506450418820 Change is -0.004526619748803
Root 5 : 15.998656761307500 Change is -0.000739977368038
Root 6 : 15.998656761310460 Change is -0.000739977368029
Root 7 : 16.576043553446930 Change is -0.099730917498790
Root 8 : 18.779902258060100 Change is -0.000819174037388
Root 9 : 18.779902258068410 Change is -0.000819174037373
Root 10 : 19.906166798232100 Change is -0.238801564475820
Root 11 : 24.019582651063570 Change is -0.029053820309800
Root 12 : 24.735245322201720 Change is -0.012242016543502
Root 13 : 24.735245322206510 Change is -0.012242016543523
Root 14 : 25.496140979825180 Change is -0.015149783106563
Root 15 : 25.496140979831420 Change is -0.015149783106605
Iteration 3 Dimension 45 NMult 30 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 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 0.003695886512301
Root 6 not converged, maximum delta is 0.003695886512297
Root 7 not converged, maximum delta is 0.002437623415807
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.002657886920965
Root 11 has converged.
Root 12 not converged, maximum delta is 0.008536032919597
Root 13 not converged, maximum delta is 0.008536032919597
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 8.230756300462849 Change is -0.000007132740401
Root 2 : 11.560007091753860 Change is -0.000012274634851
Root 3 : 12.525240528038960 Change is -0.000028667306461
Root 4 : 14.492486339179400 Change is -0.000020111239430
Root 5 : 15.998653484901090 Change is -0.000003276406416
Root 6 : 15.998653484904050 Change is -0.000003276406407
Root 7 : 16.575536662313250 Change is -0.000506891133683
Root 8 : 18.779901176321370 Change is -0.000001081738741
Root 9 : 18.779901176329650 Change is -0.000001081738762
Root 10 : 19.905712366049420 Change is -0.000454432182685
Root 11 : 24.019484281933660 Change is -0.000098369129904
Root 12 : 24.735208937451080 Change is -0.000036384750647
Root 13 : 24.735208937455860 Change is -0.000036384750647
Root 14 : 25.496113609843680 Change is -0.000027369981500
Root 15 : 25.496113609850100 Change is -0.000027369981313
Iteration 4 Dimension 51 NMult 45 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 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 0.004843762941985
Root 6 not converged, maximum delta is 0.004843762941984
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.031842231333253
Root 13 not converged, maximum delta is 0.031842231333250
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 8.230756300348920 Change is -0.000000000113928
Root 2 : 11.560007045572330 Change is -0.000000046181535
Root 3 : 12.525240528038930 Change is -0.000000000000032
Root 4 : 14.492486339179300 Change is -0.000000000000094
Root 5 : 15.998653482440710 Change is -0.000000002460378
Root 6 : 15.998653482443670 Change is -0.000000002460381
Root 7 : 16.575534131487490 Change is -0.000002530825753
Root 8 : 18.779901176314520 Change is -0.000000000006843
Root 9 : 18.779901176322800 Change is -0.000000000006855
Root 10 : 19.905708113138400 Change is -0.000004252911024
Root 11 : 24.019484281933640 Change is -0.000000000000027
Root 12 : 24.735208865953620 Change is -0.000000071497461
Root 13 : 24.735208865958360 Change is -0.000000071497503
Root 14 : 25.496113609841150 Change is -0.000000000002535
Root 15 : 25.496113609847340 Change is -0.000000000002761
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.4029 1.9681 0.5574
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.2151 -0.3388 0.0000 1.5911 0.7321
9 0.3388 1.2151 0.0000 1.5911 0.7321
10 0.0000 0.0000 0.7729 0.5974 0.2913
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4716 0.2224 0.3491
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.6730 0.1876 0.0000 0.4881 0.4715
9 -0.1876 -0.6730 0.0000 0.4881 0.4715
10 0.0000 0.0000 -0.3972 0.1578 0.1438
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 -0.1596 -0.5723 0.0000
9 0.5723 -0.1596 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -0.0666 -0.2319 0.0000
15 -0.2319 0.0666 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8022 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7214 -0.7214 -0.6102 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.5723 0.1596
9 0.0000 0.0000 0.0000 0.0000 -0.1596 -0.5723
10 0.0000 0.0000 -0.6755 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.1673 0.3354
15 0.0000 0.0000 0.0000 0.0000 0.3354 1.1673
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 137.1062 -137.1062 0.0000 0.0000
9 -137.1062 137.1062 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6617 0.6617 0.4411
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8177 -0.0636 0.0000 0.8813 0.5875
9 -0.0636 -0.8177 0.0000 0.8813 0.5875
10 0.0000 0.0000 -0.3070 0.3070 0.2047
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 8.2308 eV 150.64 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.67896
1A -> 4A -0.19396
1B -> 2B -0.67896
1B -> 4B 0.19396
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.857840433115
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 11.5600 eV 107.25 nm f=0.5574 <S**2>=0.000
1A -> 2A 0.70016
1B -> 2B 0.70016
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.5252 eV 98.99 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70451
1B -> 3B -0.70451
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.4925 eV 85.55 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70624
1B -> 3B 0.70624
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.9987 eV 77.50 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.11774
1A -> 6A -0.69625
1B -> 5B -0.24312
1B -> 6B 0.66297
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.9987 eV 77.50 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.69625
1A -> 6A 0.11774
1B -> 5B 0.66297
1B -> 6B 0.24312
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 16.5755 eV 74.80 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.19680
1A -> 4A -0.67569
1B -> 2B 0.19680
1B -> 4B 0.67569
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.7799 eV 66.02 nm f=0.7321 <S**2>=0.000
1A -> 5A -0.11308
1A -> 6A 0.69787
1B -> 5B -0.44434
1B -> 6B 0.54988
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.7799 eV 66.02 nm f=0.7321 <S**2>=0.000
1A -> 5A 0.69787
1A -> 6A 0.11308
1B -> 5B 0.54988
1B -> 6B 0.44434
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 19.9057 eV 62.29 nm f=0.2913 <S**2>=0.000
1A -> 4A -0.70015
1B -> 4B -0.70015
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 24.0195 eV 51.62 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70535
1B -> 7B 0.70535
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 24.7352 eV 50.12 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.31593
1A -> 9A -0.63200
1B -> 9B 0.70310
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 24.7352 eV 50.12 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.63200
1A -> 9A 0.31593
1B -> 8B 0.70310
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 25.4961 eV 48.63 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.18840
1A -> 9A -0.68147
1B -> 8B 0.41890
1B -> 9B -0.56957
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 25.4961 eV 48.63 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.68147
1A -> 9A 0.18840
1B -> 8B 0.56957
1B -> 9B 0.41890
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 09:57:55 2021, MaxMem= 33554432 cpu: 9.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 9 1.795240
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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 0.950000( 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
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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 0.5570286406 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 09:57:55 2021, 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= 1.26D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:57:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:57:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.897600238701237
Leave Link 401 at Tue Feb 23 09:57:56 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338484.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.15303602470767
DIIS: error= 4.76D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15303602470767 IErMin= 1 ErrMin= 4.76D-03
ErrMax= 4.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-04 BMatP= 9.71D-04
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.176 Goal= None Shift= 0.000
Gap= 2.176 Goal= None Shift= 0.000
GapD= 2.176 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.03D-04 MaxDP=1.42D-03 OVMax= 1.02D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.15325349891613 Delta-E= -0.000217474208 Rises=F Damp=F
DIIS: error= 3.91D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15325349891613 IErMin= 2 ErrMin= 3.91D-04
ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-06 BMatP= 9.71D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03
Coeff-Com: 0.558D-02 0.994D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.556D-02 0.994D+00
Gap= 0.514 Goal= None Shift= 0.000
Gap= 0.514 Goal= None Shift= 0.000
RMSDP=7.07D-06 MaxDP=1.84D-04 DE=-2.17D-04 OVMax= 5.10D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.15325424032361 Delta-E= -0.000000741407 Rises=F Damp=F
DIIS: error= 2.29D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15325424032361 IErMin= 1 ErrMin= 2.29D-05
ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 1.92D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.514 Goal= None Shift= 0.000
Gap= 0.514 Goal= None Shift= 0.000
RMSDP=7.07D-06 MaxDP=1.84D-04 DE=-7.41D-07 OVMax= 5.88D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.15325424801899 Delta-E= -0.000000007695 Rises=F Damp=F
DIIS: error= 3.26D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15325424801899 IErMin= 2 ErrMin= 3.26D-06
ErrMax= 3.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 1.92D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.110D+00 0.111D+01
Coeff: -0.110D+00 0.111D+01
Gap= 0.514 Goal= None Shift= 0.000
Gap= 0.514 Goal= None Shift= 0.000
RMSDP=2.69D-07 MaxDP=5.94D-06 DE=-7.70D-09 OVMax= 9.07D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.15325424819153 Delta-E= -0.000000000173 Rises=F Damp=F
DIIS: error= 1.31D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15325424819153 IErMin= 3 ErrMin= 1.31D-07
ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 3.26D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.942D-03-0.570D-01 0.106D+01
Coeff: 0.942D-03-0.570D-01 0.106D+01
Gap= 0.514 Goal= None Shift= 0.000
Gap= 0.514 Goal= None Shift= 0.000
RMSDP=2.53D-08 MaxDP=5.04D-07 DE=-1.73D-10 OVMax= 7.47D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.15325424819331 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.20D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.15325424819331 IErMin= 4 ErrMin= 1.20D-08
ErrMax= 1.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-15 BMatP= 1.50D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.782D-03-0.507D-02-0.597D-01 0.106D+01
Coeff: 0.782D-03-0.507D-02-0.597D-01 0.106D+01
Gap= 0.514 Goal= None Shift= 0.000
Gap= 0.514 Goal= None Shift= 0.000
RMSDP=2.07D-09 MaxDP=4.28D-08 DE=-1.77D-12 OVMax= 4.78D-08
SCF Done: E(UCAM-B3LYP) = -1.15325424819 A.U. after 6 cycles
NFock= 6 Conv=0.21D-08 -V/T= 2.1884
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.704334116118D-01 PE=-3.229182077988D+00 EE= 5.484657775622D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 09:57:57 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.41879810D+02
**** Warning!!: The largest beta MO coefficient is 0.41879810D+02
Leave Link 801 at Tue Feb 23 09:57:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 7.623251581554862
Root 2 : 11.254961648356260
Root 3 : 12.368614391838450
Root 4 : 14.328653667712990
Root 5 : 15.745271416789630
Root 6 : 15.745271416795090
Root 7 : 16.170886332586620
Root 8 : 18.517659887173760
Root 9 : 18.517659887182740
Root 10 : 19.509088370912510
Root 11 : 23.489950672522250
Root 12 : 24.292275709734380
Root 13 : 24.292275709739980
Root 14 : 25.084334153032960
Root 15 : 25.084334153039010
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.005918727804393
Root 2 not converged, maximum delta is 0.003192033770695
Root 3 not converged, maximum delta is 0.005110795650295
Root 4 not converged, maximum delta is 0.003851299431538
Root 5 not converged, maximum delta is 0.001126124290749
Root 6 not converged, maximum delta is 0.001126124290623
Root 7 not converged, maximum delta is 0.012601469558531
Root 8 not converged, maximum delta is 0.001649547045018
Root 9 not converged, maximum delta is 0.001649547044908
Root 10 not converged, maximum delta is 0.026322592261584
Root 11 not converged, maximum delta is 0.006320241404125
Root 12 not converged, maximum delta is 0.004545772244979
Root 13 not converged, maximum delta is 0.004545772245000
Root 14 not converged, maximum delta is 0.005686091145741
Root 15 not converged, maximum delta is 0.005686091145691
Excitation Energies [eV] at current iteration:
Root 1 : 7.619682220157447 Change is -0.003569361397414
Root 2 : 11.248615676081280 Change is -0.006345972274988
Root 3 : 12.365289921593510 Change is -0.003324470244936
Root 4 : 14.325462404654030 Change is -0.003191263058967
Root 5 : 15.744452333002550 Change is -0.000819083787082
Root 6 : 15.744452333008040 Change is -0.000819083787055
Root 7 : 16.109787379672910 Change is -0.061098952913706
Root 8 : 18.516738828733820 Change is -0.000921058439945
Root 9 : 18.516738828742790 Change is -0.000921058439951
Root 10 : 19.367756268151150 Change is -0.141332102761358
Root 11 : 23.471817152877230 Change is -0.018133519645019
Root 12 : 24.284491013313270 Change is -0.007784696421110
Root 13 : 24.284491013318870 Change is -0.007784696421107
Root 14 : 25.074867729963690 Change is -0.009466423069273
Root 15 : 25.074867729969800 Change is -0.009466423069210
Iteration 3 Dimension 45 NMult 30 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001830694373311
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.002329647610236
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.619679744544644 Change is -0.000002475612803
Root 2 : 11.248607834075930 Change is -0.000007842005344
Root 3 : 12.365263239767640 Change is -0.000026681825868
Root 4 : 14.325447564669690 Change is -0.000014839984334
Root 5 : 15.744449035902160 Change is -0.000003297100389
Root 6 : 15.744449035907630 Change is -0.000003297100410
Root 7 : 16.109535069455060 Change is -0.000252310217852
Root 8 : 18.516737839963310 Change is -0.000000988770511
Root 9 : 18.516737839972290 Change is -0.000000988770493
Root 10 : 19.367444543946070 Change is -0.000311724205076
Root 11 : 23.471768863913320 Change is -0.000048288963912
Root 12 : 24.284468452009480 Change is -0.000022561303794
Root 13 : 24.284468452015140 Change is -0.000022561303736
Root 14 : 25.074848851367810 Change is -0.000018878595877
Root 15 : 25.074848851373930 Change is -0.000018878595871
Iteration 4 Dimension 47 NMult 45 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.619679744534205 Change is -0.000000000010439
Root 2 : 11.248607809768640 Change is -0.000000024307296
Root 3 : 12.365263239767650 Change is 0.000000000000003
Root 4 : 14.325447564669720 Change is 0.000000000000024
Root 5 : 15.744449035902160 Change is 0.000000000000000
Root 6 : 15.744449035907630 Change is 0.000000000000006
Root 7 : 16.109533620982360 Change is -0.000001448472693
Root 8 : 18.516737839963300 Change is -0.000000000000009
Root 9 : 18.516737839972290 Change is -0.000000000000003
Root 10 : 19.367441748099560 Change is -0.000002795846512
Root 11 : 23.471768863913320 Change is -0.000000000000003
Root 12 : 24.284468452009500 Change is 0.000000000000015
Root 13 : 24.284468452015100 Change is -0.000000000000036
Root 14 : 25.074848851367810 Change is 0.000000000000000
Root 15 : 25.074848851373870 Change is -0.000000000000054
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.89D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.4652 2.1469 0.5917
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.2689 0.1575 0.0000 1.6349 0.7417
9 -0.1575 1.2689 0.0000 1.6349 0.7417
10 0.0000 0.0000 0.7643 0.5842 0.2772
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4706 0.2215 0.3571
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.6893 -0.0856 0.0000 0.4825 0.4727
9 0.0856 -0.6893 0.0000 0.4825 0.4727
10 0.0000 0.0000 -0.3683 0.1356 0.1270
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0768 -0.6188 0.0000
9 0.6188 0.0768 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0481 -0.2627 0.0000
15 -0.2627 -0.0481 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8448 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7348 -0.7348 -0.6170 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.6188 -0.0768
9 0.0000 0.0000 0.0000 0.0000 0.0768 -0.6188
10 0.0000 0.0000 -0.6611 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.2084 -0.2213
15 0.0000 0.0000 0.0000 0.0000 -0.2213 1.2084
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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 -68.9290 68.9290 0.0000 0.0000
9 68.9290 -68.9290 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6895 0.6895 0.4597
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8747 -0.0135 0.0000 0.8882 0.5921
9 -0.0135 -0.8747 0.0000 0.8882 0.5921
10 0.0000 0.0000 -0.2815 0.2815 0.1876
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 7.6197 eV 162.72 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.67923
1A -> 4A -0.19292
1B -> 2B -0.67923
1B -> 4B 0.19292
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.873236157838
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 11.2486 eV 110.22 nm f=0.5917 <S**2>=0.000
1A -> 2A 0.69849
1A -> 4A 0.10575
1B -> 2B 0.69849
1B -> 4B 0.10575
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.3653 eV 100.27 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70459
1B -> 3B -0.70459
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.3254 eV 86.55 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70626
1B -> 3B 0.70626
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.7444 eV 78.75 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.61746
1A -> 6A -0.34269
1B -> 5B 0.68597
1B -> 6B 0.16775
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.7444 eV 78.75 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.34269
1A -> 6A -0.61746
1B -> 5B -0.16775
1B -> 6B 0.68597
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 16.1095 eV 76.96 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.19577
1A -> 4A -0.67613
1B -> 2B 0.19577
1B -> 4B 0.67613
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.5167 eV 66.96 nm f=0.7417 <S**2>=0.000
1A -> 5A 0.60666
1A -> 6A 0.36303
1B -> 5B 0.68092
1B -> 6B 0.19022
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.5167 eV 66.96 nm f=0.7417 <S**2>=0.000
1A -> 5A -0.36303
1A -> 6A 0.60666
1B -> 5B -0.19022
1B -> 6B 0.68092
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 19.3674 eV 64.02 nm f=0.2772 <S**2>=0.000
1A -> 2A 0.10432
1A -> 4A -0.69857
1B -> 2B 0.10432
1B -> 4B -0.69857
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 23.4718 eV 52.82 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70529
1B -> 7B 0.70529
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 24.2845 eV 51.05 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.44585
1A -> 9A -0.54813
1B -> 8B 0.61885
1B -> 9B 0.34095
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 24.2845 eV 51.05 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.54813
1A -> 9A 0.44585
1B -> 8B -0.34095
1B -> 9B 0.61885
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 25.0748 eV 49.45 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.27760
1A -> 9A -0.65026
1B -> 8B -0.68934
1B -> 9B -0.15717
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 25.0748 eV 49.45 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.65026
1A -> 9A -0.27760
1B -> 8B -0.15717
1B -> 9B 0.68934
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 10 1.889726
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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 1.000000( 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
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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 0.5291772086 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.71D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:58:07 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:58:07 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.892329396512964
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338484.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.14514922458263
DIIS: error= 4.41D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14514922458263 IErMin= 1 ErrMin= 4.41D-03
ErrMax= 4.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-04 BMatP= 8.07D-04
IDIUse=3 WtCom= 9.56D-01 WtEn= 4.41D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.077 Goal= None Shift= 0.000
Gap= 2.077 Goal= None Shift= 0.000
GapD= 2.077 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.97D-05 MaxDP=1.45D-03 OVMax= 9.57D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.14533778511988 Delta-E= -0.000188560537 Rises=F Damp=F
DIIS: error= 3.40D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.14533778511988 IErMin= 2 ErrMin= 3.40D-04
ErrMax= 3.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 8.07D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.40D-03
Coeff-Com: 0.169D-02 0.998D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.169D-02 0.998D+00
Gap= 0.497 Goal= None Shift= 0.000
Gap= 0.497 Goal= None Shift= 0.000
RMSDP=7.03D-06 MaxDP=1.85D-04 DE=-1.89D-04 OVMax= 4.48D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.14533837622613 Delta-E= -0.000000591106 Rises=F Damp=F
DIIS: error= 1.94D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14533837622613 IErMin= 1 ErrMin= 1.94D-05
ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 1.61D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.497 Goal= None Shift= 0.000
Gap= 0.497 Goal= None Shift= 0.000
RMSDP=7.03D-06 MaxDP=1.85D-04 DE=-5.91D-07 OVMax= 5.60D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.14533838316206 Delta-E= -0.000000006936 Rises=F Damp=F
DIIS: error= 2.99D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.14533838316206 IErMin= 2 ErrMin= 2.99D-06
ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 1.61D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.124D+00 0.112D+01
Coeff: -0.124D+00 0.112D+01
Gap= 0.497 Goal= None Shift= 0.000
Gap= 0.497 Goal= None Shift= 0.000
RMSDP=2.75D-07 MaxDP=6.11D-06 DE=-6.94D-09 OVMax= 9.16D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.14533838332823 Delta-E= -0.000000000166 Rises=F Damp=F
DIIS: error= 1.17D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.14533838332823 IErMin= 3 ErrMin= 1.17D-07
ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 2.94D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.425D-02-0.721D-01 0.107D+01
Coeff: 0.425D-02-0.721D-01 0.107D+01
Gap= 0.497 Goal= None Shift= 0.000
Gap= 0.497 Goal= None Shift= 0.000
RMSDP=2.27D-08 MaxDP=4.57D-07 DE=-1.66D-10 OVMax= 6.26D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.14533838332966 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 8.85D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.14533838332966 IErMin= 4 ErrMin= 8.85D-09
ErrMax= 8.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-15 BMatP= 1.08D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.679D-03-0.492D-02-0.448D-01 0.105D+01
Coeff: 0.679D-03-0.492D-02-0.448D-01 0.105D+01
Gap= 0.497 Goal= None Shift= 0.000
Gap= 0.497 Goal= None Shift= 0.000
RMSDP=1.67D-09 MaxDP=3.54D-08 DE=-1.43D-12 OVMax= 3.70D-08
SCF Done: E(UCAM-B3LYP) = -1.14533838333 A.U. after 6 cycles
NFock= 6 Conv=0.17D-08 -V/T= 2.2162
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.417712701564D-01 PE=-3.150833907049D+00 EE= 5.345470449728D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.33585620D+02
**** Warning!!: The largest beta MO coefficient is 0.33585620D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 7.030223163045230
Root 2 : 10.955647891897690
Root 3 : 12.221567411487940
Root 4 : 14.172361689028770
Root 5 : 15.511905759296160
Root 6 : 15.511905759305550
Root 7 : 15.724222936265860
Root 8 : 18.271067025745960
Root 9 : 18.271067025761330
Root 10 : 18.946414902632730
Root 11 : 22.947785704222390
Root 12 : 23.851600289856560
Root 13 : 23.851600289868860
Root 14 : 24.671746302950310
Root 15 : 24.671746302968600
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.005666623498976
Root 2 not converged, maximum delta is 0.002793392996733
Root 3 not converged, maximum delta is 0.004795155775465
Root 4 not converged, maximum delta is 0.003526438774583
Root 5 not converged, maximum delta is 0.001143312335848
Root 6 not converged, maximum delta is 0.001143312335697
Root 7 not converged, maximum delta is 0.009489449307474
Root 8 not converged, maximum delta is 0.001846546400228
Root 9 not converged, maximum delta is 0.001846546400201
Root 10 not converged, maximum delta is 0.018444989691955
Root 11 not converged, maximum delta is 0.004788771468263
Root 12 not converged, maximum delta is 0.003338991486979
Root 13 not converged, maximum delta is 0.003338991486887
Root 14 not converged, maximum delta is 0.004352861334503
Root 15 not converged, maximum delta is 0.004352861334311
Excitation Energies [eV] at current iteration:
Root 1 : 7.026742702241850 Change is -0.003480460803381
Root 2 : 10.951338642453190 Change is -0.004309249444500
Root 3 : 12.218710623810740 Change is -0.002856787677195
Root 4 : 14.169855640804690 Change is -0.002506048224070
Root 5 : 15.511104628329420 Change is -0.000801130966738
Root 6 : 15.511104628338790 Change is -0.000801130966765
Root 7 : 15.686138839759780 Change is -0.038084096506083
Root 8 : 18.269948421205940 Change is -0.001118604540029
Root 9 : 18.269948421221340 Change is -0.001118604539993
Root 10 : 18.861118057218660 Change is -0.085296845414075
Root 11 : 22.936643964977430 Change is -0.011141739244964
Root 12 : 23.846811478448410 Change is -0.004788811408145
Root 13 : 23.846811478460800 Change is -0.004788811408054
Root 14 : 24.665679262510260 Change is -0.006067040440058
Root 15 : 24.665679262528620 Change is -0.006067040439982
Iteration 3 Dimension 45 NMult 30 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 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 0.001019843654085
Root 6 not converged, maximum delta is 0.001019843654083
Root 7 not converged, maximum delta is 0.001441314734761
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001975300991967
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.001851866927599
Root 15 not converged, maximum delta is 0.001851866927595
Excitation Energies [eV] at current iteration:
Root 1 : 7.026739494666380 Change is -0.000003207575469
Root 2 : 10.951333312416330 Change is -0.000005330036863
Root 3 : 12.218686993901500 Change is -0.000023629909246
Root 4 : 14.169843514166080 Change is -0.000012126638613
Root 5 : 15.511101424050740 Change is -0.000003204278675
Root 6 : 15.511101424060160 Change is -0.000003204278633
Root 7 : 15.685992392607520 Change is -0.000146447152255
Root 8 : 18.269946780268390 Change is -0.000001640937547
Root 9 : 18.269946780283780 Change is -0.000001640937559
Root 10 : 18.860905417466910 Change is -0.000212639751747
Root 11 : 22.936624909225560 Change is -0.000019055751864
Root 12 : 23.846797742372750 Change is -0.000013736075655
Root 13 : 23.846797742385110 Change is -0.000013736075697
Root 14 : 24.665666749512390 Change is -0.000012512997862
Root 15 : 24.665666749530890 Change is -0.000012512997735
Iteration 4 Dimension 51 NMult 45 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
DSYEVD-2 returned Info= 103 IAlg= 4 N= 51 NDim= 51 NE2= 292237 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.003477727849915
Root 15 not converged, maximum delta is 0.003477727849914
Excitation Energies [eV] at current iteration:
Root 1 : 7.026739494665938 Change is -0.000000000000443
Root 2 : 10.951333299113750 Change is -0.000000013302577
Root 3 : 12.218686993901510 Change is 0.000000000000012
Root 4 : 14.169843514166120 Change is 0.000000000000036
Root 5 : 15.511101420729290 Change is -0.000000003321459
Root 6 : 15.511101420738690 Change is -0.000000003321465
Root 7 : 15.685991557886610 Change is -0.000000834720912
Root 8 : 18.269946780247880 Change is -0.000000000020504
Root 9 : 18.269946780263280 Change is -0.000000000020501
Root 10 : 18.860903620262430 Change is -0.000001797204478
Root 11 : 22.936624909225570 Change is 0.000000000000009
Root 12 : 23.846797742368960 Change is -0.000000000003794
Root 13 : 23.846797742381180 Change is -0.000000000003924
Root 14 : 24.665666739373960 Change is -0.000000010138438
Root 15 : 24.665666739392400 Change is -0.000000010138486
Convergence on energies, max DE= 1.80D-06.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.5279 2.3346 0.6264
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.2684 -0.2602 0.0000 1.6765 0.7504
9 0.2602 1.2684 0.0000 1.6765 0.7504
10 0.0000 0.0000 0.7535 0.5677 0.2623
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4685 0.2195 0.3636
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.6764 0.1388 0.0000 0.4768 0.4735
9 -0.1388 -0.6764 0.0000 0.4768 0.4735
10 0.0000 0.0000 -0.3392 0.1151 0.1107
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 -0.1311 -0.6391 0.0000
9 0.6391 -0.1311 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -0.0366 -0.2914 0.0000
15 -0.2914 0.0366 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8854 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7479 -0.7479 -0.6228 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.6391 0.1311
9 0.0000 0.0000 0.0000 0.0000 -0.1311 -0.6391
10 0.0000 0.0000 -0.6410 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.2321 0.1549
15 0.0000 0.0000 0.0000 0.0000 0.1549 1.2321
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 117.6037 -117.6037 0.0000 0.0000
9 -117.6037 117.6037 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7159 0.7159 0.4772
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8580 -0.0361 0.0000 0.8941 0.5961
9 -0.0361 -0.8580 0.0000 0.8941 0.5961
10 0.0000 0.0000 -0.2556 0.2556 0.1704
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 7.0267 eV 176.45 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.67997
1A -> 4A -0.19027
1B -> 2B -0.67997
1B -> 4B 0.19027
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.887110447158
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 10.9513 eV 113.21 nm f=0.6264 <S**2>=0.000
1A -> 2A 0.69672
1A -> 4A 0.11674
1B -> 2B 0.69672
1B -> 4B 0.11674
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.2187 eV 101.47 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70466
1B -> 3B -0.70466
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.1698 eV 87.50 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70627
1B -> 3B 0.70627
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.5111 eV 79.93 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.27620
1A -> 6A -0.64997
1B -> 6B 0.70166
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.5111 eV 79.93 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.64997
1A -> 6A 0.27620
1B -> 5B 0.70166
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.6860 eV 79.04 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.19310
1A -> 4A -0.67704
1B -> 2B 0.19310
1B -> 4B 0.67704
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.2699 eV 67.86 nm f=0.7504 <S**2>=0.000
1A -> 5A 0.18132
1A -> 6A 0.68335
1B -> 5B -0.17915
1B -> 6B 0.68392
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.2699 eV 67.86 nm f=0.7504 <S**2>=0.000
1A -> 5A 0.68335
1A -> 6A -0.18132
1B -> 5B 0.68392
1B -> 6B 0.17915
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 18.8609 eV 65.74 nm f=0.2623 <S**2>=0.000
1A -> 2A 0.11534
1A -> 4A -0.69688
1B -> 2B 0.11534
1B -> 4B -0.69688
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 22.9366 eV 54.06 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70521
1B -> 7B 0.70521
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 23.8468 eV 51.99 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.24288
1A -> 9A -0.66349
1B -> 8B -0.49502
1B -> 9B 0.50415
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 23.8468 eV 51.99 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.66349
1A -> 9A 0.24288
1B -> 8B 0.50415
1B -> 9B 0.49502
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 24.6657 eV 50.27 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.24450
1A -> 9A -0.66342
1B -> 8B 0.49426
1B -> 9B -0.50558
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 24.6657 eV 50.27 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.66342
1A -> 9A -0.24450
1B -> 8B 0.50558
1B -> 9B 0.49426
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 09:58:18 2021, MaxMem= 33554432 cpu: 9.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 11 1.984212
Leave Link 108 at Tue Feb 23 09:58:18 2021, 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 Tue Feb 23 09:58:18 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 09:58:18 2021, 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= 2.24D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 09:58:18 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:58:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:58:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.886572687843418
Leave Link 401 at Tue Feb 23 09:58:19 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338484.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.13667886122008
DIIS: error= 4.10D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13667886122008 IErMin= 1 ErrMin= 4.10D-03
ErrMax= 4.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-04 BMatP= 6.75D-04
IDIUse=3 WtCom= 9.59D-01 WtEn= 4.10D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.989 Goal= None Shift= 0.000
Gap= 1.989 Goal= None Shift= 0.000
GapD= 1.989 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.60D-05 MaxDP=1.47D-03 OVMax= 8.99D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.13684272011359 Delta-E= -0.000163858894 Rises=F Damp=F
DIIS: error= 2.96D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.13684272011359 IErMin= 2 ErrMin= 2.96D-04
ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 6.75D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03
Coeff-Com: -0.233D-02 0.100D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.233D-02 0.100D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=7.09D-06 MaxDP=1.86D-04 DE=-1.64D-04 OVMax= 4.02D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.13684298171496 Delta-E= -0.000000261601 Rises=F Damp=F
DIIS: error= 1.65D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13684298171496 IErMin= 1 ErrMin= 1.65D-05
ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 1.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=7.09D-06 MaxDP=1.86D-04 DE=-2.62D-07 OVMax= 5.38D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.13684298802956 Delta-E= -0.000000006315 Rises=F Damp=F
DIIS: error= 2.76D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.13684298802956 IErMin= 2 ErrMin= 2.76D-06
ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 1.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.136D+00 0.114D+01
Coeff: -0.136D+00 0.114D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=2.82D-07 MaxDP=6.37D-06 DE=-6.31D-09 OVMax= 9.20D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.13684298818667 Delta-E= -0.000000000157 Rises=F Damp=F
DIIS: error= 1.06D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.13684298818667 IErMin= 3 ErrMin= 1.06D-07
ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-13 BMatP= 2.66D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.740D-02-0.875D-01 0.108D+01
Coeff: 0.740D-02-0.875D-01 0.108D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=2.06D-08 MaxDP=4.19D-07 DE=-1.57D-10 OVMax= 5.33D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.13684298818769 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 6.29D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.13684298818769 IErMin= 4 ErrMin= 6.29D-09
ErrMax= 6.29D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-15 BMatP= 8.10D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.579D-03-0.439D-02-0.335D-01 0.104D+01
Coeff: 0.579D-03-0.439D-02-0.335D-01 0.104D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.31D-09 MaxDP=2.85D-08 DE=-1.02D-12 OVMax= 2.79D-08
SCF Done: E(UCAM-B3LYP) = -1.13684298819 A.U. after 6 cycles
NFock= 6 Conv=0.13D-08 -V/T= 2.2409
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.161663537267D-01 PE=-3.078314309136D+00 EE= 5.213266733268D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 09:58:20 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.28166176D+02
**** Warning!!: The largest beta MO coefficient is 0.28166176D+02
Leave Link 801 at Tue Feb 23 09:58:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 6.457735619526438
Root 2 : 10.670815699812270
Root 3 : 12.086998139363610
Root 4 : 14.026930235192790
Root 5 : 15.297872410670520
Root 6 : 15.297872410679250
Root 7 : 15.324796654586680
Root 8 : 18.039572345813110
Root 9 : 18.039572345826290
Root 10 : 18.437833563456760
Root 11 : 22.427457260836550
Root 12 : 23.426283880934940
Root 13 : 23.426283880948770
Root 14 : 24.273538383486220
Root 15 : 24.273538383501700
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.005289717150664
Root 2 not converged, maximum delta is 0.002592766746865
Root 3 not converged, maximum delta is 0.004503035551622
Root 4 not converged, maximum delta is 0.003157006893611
Root 5 not converged, maximum delta is 0.001125082206968
Root 6 not converged, maximum delta is 0.001125082206958
Root 7 not converged, maximum delta is 0.007402895193195
Root 8 not converged, maximum delta is 0.001608711733919
Root 9 not converged, maximum delta is 0.001608711733910
Root 10 not converged, maximum delta is 0.014820784373918
Root 11 not converged, maximum delta is 0.003449586427109
Root 12 not converged, maximum delta is 0.002434316626437
Root 13 not converged, maximum delta is 0.002434316626421
Root 14 not converged, maximum delta is 0.003109887255687
Root 15 not converged, maximum delta is 0.003109887255733
Excitation Energies [eV] at current iteration:
Root 1 : 6.454489687629372 Change is -0.003245931897065
Root 2 : 10.667649571952210 Change is -0.003166127860055
Root 3 : 12.084505312691330 Change is -0.002492826672282
Root 4 : 14.024944475652260 Change is -0.001985759540528
Root 5 : 15.297289859572230 Change is -0.000582551098293
Root 6 : 15.297289859580970 Change is -0.000582551098275
Root 7 : 15.301059406123420 Change is -0.023737248463258
Root 8 : 18.038651070599800 Change is -0.000921275213311
Root 9 : 18.038651070612980 Change is -0.000921275213317
Root 10 : 18.386349006493310 Change is -0.051484556963452
Root 11 : 22.419986075965730 Change is -0.007471184870823
Root 12 : 23.423113003737210 Change is -0.003170877197729
Root 13 : 23.423113003751020 Change is -0.003170877197744
Root 14 : 24.269557448525150 Change is -0.003980934961071
Root 15 : 24.269557448540620 Change is -0.003980934961083
Iteration 3 Dimension 45 NMult 30 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
DSYEVD-2 returned Info= 91 IAlg= 4 N= 45 NDim= 45 NE2= 331202 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001215988472432
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001634871014303
Root 11 has converged.
Root 12 not converged, maximum delta is 0.002302416794654
Root 13 not converged, maximum delta is 0.002302416794654
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.454483935531373 Change is -0.000005752097999
Root 2 : 10.667645999047140 Change is -0.000003572905066
Root 3 : 12.084487852694820 Change is -0.000017459996509
Root 4 : 14.024933778659730 Change is -0.000010696992528
Root 5 : 15.297287510921890 Change is -0.000002348650339
Root 6 : 15.297287510930640 Change is -0.000002348650333
Root 7 : 15.300957409895200 Change is -0.000101996228221
Root 8 : 18.038649690407290 Change is -0.000001380192515
Root 9 : 18.038649690420490 Change is -0.000001380192488
Root 10 : 18.386207796758660 Change is -0.000141209734648
Root 11 : 22.419978509170800 Change is -0.000007566794928
Root 12 : 23.423105501158360 Change is -0.000007502578848
Root 13 : 23.423105501172130 Change is -0.000007502578887
Root 14 : 24.269549527287240 Change is -0.000007921237911
Root 15 : 24.269549527302640 Change is -0.000007921237974
Iteration 4 Dimension 49 NMult 45 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 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 0.009285814974258
Root 6 not converged, maximum delta is 0.009285814974256
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.454483935102117 Change is -0.000000000429256
Root 2 : 10.667645991636300 Change is -0.000000007410843
Root 3 : 12.084487852694840 Change is 0.000000000000023
Root 4 : 14.024933778659740 Change is 0.000000000000009
Root 5 : 15.297287510921900 Change is 0.000000000000018
Root 6 : 15.297287510930640 Change is -0.000000000000003
Root 7 : 15.300956867506190 Change is -0.000000542389008
Root 8 : 18.038649690407270 Change is -0.000000000000015
Root 9 : 18.038649690420510 Change is 0.000000000000018
Root 10 : 18.386206723025450 Change is -0.000001073733209
Root 11 : 22.419978509170750 Change is -0.000000000000057
Root 12 : 23.423105487549940 Change is -0.000000013608424
Root 13 : 23.423105487563810 Change is -0.000000013608321
Root 14 : 24.269549527277980 Change is -0.000000000009254
Root 15 : 24.269549527293450 Change is -0.000000000009190
Convergence on energies, max DE= 1.07D-06.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.44D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.44D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.5909 2.5308 0.6614
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.3099 -0.0126 0.0000 1.7159 0.7583
9 0.0126 1.3099 0.0000 1.7159 0.7583
10 0.0000 0.0000 0.7407 0.5486 0.2471
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4655 0.2167 0.3684
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.6864 0.0066 0.0000 0.4711 0.4738
9 -0.0066 -0.6864 0.0000 0.4711 0.4738
10 0.0000 0.0000 -0.3103 0.0963 0.0950
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 -0.0066 -0.6809 0.0000
9 0.6809 -0.0066 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -0.0087 -0.3210 0.0000
15 -0.3210 0.0087 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.9236 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7605 -0.7605 -0.6279 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.6809 0.0066
9 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.6809
10 0.0000 0.0000 -0.6157 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.2541 0.0340
15 0.0000 0.0000 0.0000 0.0000 0.0340 1.2541
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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 6.0896 -6.0896 0.0000 0.0000
9 -6.0896 6.0896 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7405 0.7405 0.4936
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8990 -0.0001 0.0000 0.8991 0.5994
9 -0.0001 -0.8990 0.0000 0.8991 0.5994
10 0.0000 0.0000 -0.2298 0.2298 0.1532
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 6.4545 eV 192.09 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.68108
1A -> 4A -0.18632
1B -> 2B -0.68108
1B -> 4B 0.18632
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.899645057785
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 10.6676 eV 116.22 nm f=0.6614 <S**2>=0.000
1A -> 2A 0.69490
1A -> 4A 0.12705
1B -> 2B 0.69490
1B -> 4B 0.12705
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.0845 eV 102.60 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70473
1B -> 3B -0.70473
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.0249 eV 88.40 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70627
1B -> 3B 0.70627
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.2973 eV 81.05 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.12469
1A -> 6A -0.69517
1B -> 5B -0.36521
1B -> 6B 0.60451
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.2973 eV 81.05 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.69517
1A -> 6A 0.12469
1B -> 5B 0.60451
1B -> 6B 0.36521
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.3010 eV 81.03 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.18911
1A -> 4A -0.67831
1B -> 2B 0.18911
1B -> 4B 0.67831
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.0386 eV 68.73 nm f=0.7583 <S**2>=0.000
1A -> 5A 0.18828
1A -> 6A 0.68148
1B -> 5B -0.30841
1B -> 6B 0.63620
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.0386 eV 68.73 nm f=0.7583 <S**2>=0.000
1A -> 5A 0.68148
1A -> 6A -0.18828
1B -> 5B 0.63620
1B -> 6B 0.30841
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 18.3862 eV 67.43 nm f=0.2471 <S**2>=0.000
1A -> 2A 0.12570
1A -> 4A -0.69513
1B -> 2B 0.12570
1B -> 4B -0.69513
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 22.4200 eV 55.30 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70514
1B -> 7B 0.70514
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 23.4231 eV 52.93 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.49143
1A -> 9A 0.50764
1B -> 8B 0.68715
1B -> 9B -0.16442
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 23.4231 eV 52.93 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.50764
1A -> 9A -0.49143
1B -> 8B 0.16442
1B -> 9B 0.68715
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 24.2695 eV 51.09 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.52354
1A -> 9A 0.47520
1B -> 8B -0.69682
1B -> 9B 0.11981
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 24.2695 eV 51.09 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.47520
1A -> 9A 0.52354
1B -> 8B 0.11981
1B -> 9B 0.69682
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 12 2.078699
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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 1.100000( 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
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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 0.4810701896 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 2.84D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:58:30 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:58:30 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.880505104242572
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338484.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.12783451957011
DIIS: error= 3.82D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.12783451957011 IErMin= 1 ErrMin= 3.82D-03
ErrMax= 3.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-04 BMatP= 5.67D-04
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.82D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.910 Goal= None Shift= 0.000
Gap= 1.910 Goal= None Shift= 0.000
GapD= 1.910 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.18D-05 MaxDP=1.49D-03 OVMax= 8.45D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.12797723111289 Delta-E= -0.000142711543 Rises=F Damp=F
DIIS: error= 2.57D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.12797723111289 IErMin= 2 ErrMin= 2.57D-04
ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 5.67D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03
Coeff-Com: -0.632D-02 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.630D-02 0.101D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=7.19D-06 MaxDP=1.88D-04 DE=-1.43D-04 OVMax= 3.70D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.12797764073034 Delta-E= -0.000000409617 Rises=F Damp=F
DIIS: error= 1.59D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.12797764073034 IErMin= 1 ErrMin= 1.59D-05
ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.16D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=7.19D-06 MaxDP=1.88D-04 DE=-4.10D-07 OVMax= 5.16D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.12797764644338 Delta-E= -0.000000005713 Rises=F Damp=F
DIIS: error= 2.54D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.12797764644338 IErMin= 2 ErrMin= 2.54D-06
ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 1.16D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.146D+00 0.115D+01
Coeff: -0.146D+00 0.115D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=2.86D-07 MaxDP=6.53D-06 DE=-5.71D-09 OVMax= 9.15D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.12797764659178 Delta-E= -0.000000000148 Rises=F Damp=F
DIIS: error= 9.15D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.12797764659178 IErMin= 3 ErrMin= 9.15D-08
ErrMax= 9.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-13 BMatP= 2.39D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.107D-01-0.104D+00 0.109D+01
Coeff: 0.107D-01-0.104D+00 0.109D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=1.83D-08 MaxDP=3.80D-07 DE=-1.48D-10 OVMax= 4.50D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.12797764659259 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 4.53D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.12797764659259 IErMin= 4 ErrMin= 4.53D-09
ErrMax= 4.53D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-15 BMatP= 6.10D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.443D-03-0.345D-02-0.238D-01 0.103D+01
Coeff: 0.443D-03-0.345D-02-0.238D-01 0.103D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=9.54D-10 MaxDP=2.15D-08 DE=-8.07D-13 OVMax= 1.95D-08
SCF Done: E(UCAM-B3LYP) = -1.12797764659 A.U. after 6 cycles
NFock= 6 Conv=0.95D-09 -V/T= 2.2627
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.933010371628D-01 PE=-3.011105525857D+00 EE= 5.087566524748D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.24582717D+02
**** Warning!!: The largest beta MO coefficient is 0.24582717D+02
Leave Link 801 at Tue Feb 23 09:58:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 5 was old state 7
New state 6 was old state 5
New state 7 was old state 6
Excitation Energies [eV] at current iteration:
Root 1 : 5.907840801857906
Root 2 : 10.399761200821660
Root 3 : 11.964092554957610
Root 4 : 13.891912664072850
Root 5 : 14.965117845382790
Root 6 : 15.102466776442330
Root 7 : 15.102466776451680
Root 8 : 17.822990033046710
Root 9 : 17.822990033060560
Root 10 : 17.973267255451340
Root 11 : 21.927271970531550
Root 12 : 23.016395833993500
Root 13 : 23.016395834007220
Root 14 : 23.890189620107690
Root 15 : 23.890189620126640
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.004875847027923
Root 2 not converged, maximum delta is 0.003256888595239
Root 3 not converged, maximum delta is 0.004153917603168
Root 4 not converged, maximum delta is 0.002852467034635
Root 5 not converged, maximum delta is 0.005968403161256
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001880588117125
Root 9 not converged, maximum delta is 0.001880588117135
Root 10 not converged, maximum delta is 0.011741448298347
Root 11 not converged, maximum delta is 0.002589095448002
Root 12 not converged, maximum delta is 0.002256594718391
Root 13 not converged, maximum delta is 0.002256594718338
Root 14 not converged, maximum delta is 0.003101475054991
Root 15 not converged, maximum delta is 0.003101475054924
Excitation Energies [eV] at current iteration:
Root 1 : 5.904873460726353 Change is -0.002967341131554
Root 2 : 10.397238278107260 Change is -0.002522922714398
Root 3 : 11.961765649273320 Change is -0.002326905684284
Root 4 : 13.890031449714180 Change is -0.001881214358669
Root 5 : 14.950611637860430 Change is -0.014506207522363
Root 6 : 15.101959930392740 Change is -0.000506846049590
Root 7 : 15.101959930402100 Change is -0.000506846049584
Root 8 : 17.822295376050920 Change is -0.000694656995796
Root 9 : 17.822295376064780 Change is -0.000694656995780
Root 10 : 17.942686648405870 Change is -0.030580607045464
Root 11 : 21.920801877930700 Change is -0.006470092600857
Root 12 : 23.014359968602490 Change is -0.002035865391003
Root 13 : 23.014359968616270 Change is -0.002035865390952
Root 14 : 23.887585250193190 Change is -0.002604369914491
Root 15 : 23.887585250212160 Change is -0.002604369914479
Iteration 3 Dimension 43 NMult 30 NNew 13
CISAX will form 13 AO SS matrices at one time.
NMat= 13 NSing= 13 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001872921964128
Root 7 not converged, maximum delta is 0.001872921964128
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001344074773754
Root 11 has converged.
Root 12 not converged, maximum delta is 0.001628103418843
Root 13 not converged, maximum delta is 0.001628103418838
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.904867392567382 Change is -0.000006068158972
Root 2 : 10.397235858989000 Change is -0.000002419118264
Root 3 : 11.961751069522920 Change is -0.000014579750399
Root 4 : 13.890019886329920 Change is -0.000011563384259
Root 5 : 14.950547865569030 Change is -0.000063772291403
Root 6 : 15.101959924734520 Change is -0.000000005658226
Root 7 : 15.101959924743790 Change is -0.000000005658302
Root 8 : 17.822294299537510 Change is -0.000001076513410
Root 9 : 17.822294299551370 Change is -0.000001076513413
Root 10 : 17.942593045916530 Change is -0.000093602489345
Root 11 : 21.920793941617770 Change is -0.000007936312929
Root 12 : 23.014356110949840 Change is -0.000003857652650
Root 13 : 23.014356110963550 Change is -0.000003857652716
Root 14 : 23.887580324949550 Change is -0.000004925243642
Root 15 : 23.887580324968510 Change is -0.000004925243654
Iteration 4 Dimension 48 NMult 43 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.002211140615268
Root 7 not converged, maximum delta is 0.002211140615270
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.001092669299035
Root 15 not converged, maximum delta is 0.001092669299030
Excitation Energies [eV] at current iteration:
Root 1 : 5.904867392567405 Change is 0.000000000000023
Root 2 : 10.397235855210000 Change is -0.000000003778995
Root 3 : 11.961751069522870 Change is -0.000000000000048
Root 4 : 13.890019886329890 Change is -0.000000000000030
Root 5 : 14.950547865569020 Change is -0.000000000000009
Root 6 : 15.101957606544820 Change is -0.000002318189695
Root 7 : 15.101957606554170 Change is -0.000002318189628
Root 8 : 17.822294299497170 Change is -0.000000000040346
Root 9 : 17.822294299511040 Change is -0.000000000040334
Root 10 : 17.942592405243650 Change is -0.000000640672875
Root 11 : 21.920793941617730 Change is -0.000000000000042
Root 12 : 23.014356102883910 Change is -0.000000008065935
Root 13 : 23.014356102897590 Change is -0.000000008065959
Root 14 : 23.887580324934390 Change is -0.000000000015160
Root 15 : 23.887580324953440 Change is -0.000000000015069
Convergence on energies, max DE= 2.32D-06.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.6539 2.7354 0.6968
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.3223 0.0675 0.0000 1.7531 0.7655
9 -0.0675 1.3223 0.0000 1.7531 0.7655
10 0.0000 0.0000 0.7262 0.5274 0.2318
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4614 0.2129 0.3715
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.6814 -0.0348 0.0000 0.4655 0.4738
9 0.0348 -0.6814 0.0000 0.4655 0.4738
10 0.0000 0.0000 -0.2817 0.0794 0.0803
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0361 -0.7082 0.0000
9 0.7082 0.0361 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -0.0388 -0.3473 0.0000
15 -0.3473 0.0388 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.9592 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7727 -0.7727 -0.6324 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.7082 -0.0361
9 0.0000 0.0000 0.0000 0.0000 0.0361 -0.7082
10 0.0000 0.0000 -0.5857 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.2591 0.1408
15 0.0000 0.0000 0.0000 0.0000 0.1408 1.2591
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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 -33.7930 33.7930 0.0000 0.0000
9 33.7930 -33.7930 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7631 0.7631 0.5088
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.9010 -0.0023 0.0000 0.9034 0.6022
9 -0.0023 -0.9010 0.0000 0.9034 0.6022
10 0.0000 0.0000 -0.2046 0.2046 0.1364
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 5.9049 eV 209.97 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.68242
1A -> 4A -0.18140
1B -> 2B -0.68242
1B -> 4B 0.18140
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.910977753355
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 10.3972 eV 119.25 nm f=0.6968 <S**2>=0.000
1A -> 2A 0.69309
1A -> 4A 0.13653
1B -> 2B 0.69309
1B -> 4B 0.13653
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.9618 eV 103.65 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70479
1B -> 3B -0.70479
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.8900 eV 89.26 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70627
1B -> 3B 0.70627
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.9505 eV 82.93 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.18414
1A -> 4A -0.67981
1B -> 2B 0.18414
1B -> 4B 0.67981
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.1020 eV 82.10 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.18985
1A -> 6A -0.68030
1B -> 5B -0.45395
1B -> 6B 0.54110
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.1020 eV 82.10 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.68030
1A -> 6A 0.18985
1B -> 5B 0.54110
1B -> 6B 0.45395
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 17.8223 eV 69.57 nm f=0.7655 <S**2>=0.000
1A -> 5A 0.29727
1A -> 6A 0.64149
1B -> 5B -0.36122
1B -> 6B 0.60778
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.8223 eV 69.57 nm f=0.7655 <S**2>=0.000
1A -> 5A 0.64149
1A -> 6A -0.29727
1B -> 5B 0.60778
1B -> 6B 0.36122
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.9426 eV 69.10 nm f=0.2318 <S**2>=0.000
1A -> 2A 0.13523
1A -> 4A -0.69339
1B -> 2B 0.13523
1B -> 4B -0.69339
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 21.9208 eV 56.56 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70506
1B -> 7B 0.70506
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 23.0144 eV 53.87 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.70188
1B -> 8B 0.63883
1B -> 9B -0.30183
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 23.0144 eV 53.87 nm f=0.0000 <S**2>=2.000
1A -> 9A -0.70188
1B -> 8B 0.30183
1B -> 9B 0.63883
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 23.8876 eV 51.90 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.70383
1B -> 8B -0.63326
1B -> 9B 0.31447
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 23.8876 eV 51.90 nm f=0.0000 <S**2>=0.000
1A -> 9A 0.70383
1B -> 8B 0.31447
1B -> 9B 0.63326
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 09:58:41 2021, 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 Tue Feb 23 09:58:41 2021, 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 Tue Feb 23 09:58:41 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 09:58:42 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 09:58:42 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:58:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:58:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.874258715886231
Leave Link 401 at Tue Feb 23 09:58:42 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338484.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.11877735845002
DIIS: error= 3.58D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.11877735845002 IErMin= 1 ErrMin= 3.58D-03
ErrMax= 3.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-04 BMatP= 4.78D-04
IDIUse=3 WtCom= 9.64D-01 WtEn= 3.58D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.839 Goal= None Shift= 0.000
Gap= 1.839 Goal= None Shift= 0.000
GapD= 1.839 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=8.79D-05 MaxDP=1.51D-03 OVMax= 7.94D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.11890186561270 Delta-E= -0.000124507163 Rises=F Damp=F
DIIS: error= 2.23D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.11890186561270 IErMin= 2 ErrMin= 2.23D-04
ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 4.78D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03
Coeff-Com: -0.101D-01 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.101D-01 0.101D+01
Gap= 0.446 Goal= None Shift= 0.000
Gap= 0.446 Goal= None Shift= 0.000
RMSDP=7.31D-06 MaxDP=1.91D-04 DE=-1.25D-04 OVMax= 3.49D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.11890235920504 Delta-E= -0.000000493592 Rises=F Damp=F
DIIS: error= 1.56D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.11890235920504 IErMin= 1 ErrMin= 1.56D-05
ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.01D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.446 Goal= None Shift= 0.000
Gap= 0.446 Goal= None Shift= 0.000
RMSDP=7.31D-06 MaxDP=1.91D-04 DE=-4.94D-07 OVMax= 4.96D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.11890236440923 Delta-E= -0.000000005204 Rises=F Damp=F
DIIS: error= 2.35D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.11890236440923 IErMin= 2 ErrMin= 2.35D-06
ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 1.01D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.153D+00 0.115D+01
Coeff: -0.153D+00 0.115D+01
Gap= 0.446 Goal= None Shift= 0.000
Gap= 0.446 Goal= None Shift= 0.000
RMSDP=2.88D-07 MaxDP=6.64D-06 DE=-5.20D-09 OVMax= 9.05D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.11890236454729 Delta-E= -0.000000000138 Rises=F Damp=F
DIIS: error= 8.11D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.11890236454729 IErMin= 3 ErrMin= 8.11D-08
ErrMax= 8.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-13 BMatP= 2.15D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.139D-01-0.121D+00 0.111D+01
Coeff: 0.139D-01-0.121D+00 0.111D+01
Gap= 0.446 Goal= None Shift= 0.000
Gap= 0.446 Goal= None Shift= 0.000
RMSDP=1.66D-08 MaxDP=3.55D-07 DE=-1.38D-10 OVMax= 3.93D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.11890236454788 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 3.19D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.11890236454788 IErMin= 4 ErrMin= 3.19D-09
ErrMax= 3.19D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-16 BMatP= 4.91D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.237D-03-0.188D-02-0.192D-01 0.102D+01
Coeff: 0.237D-03-0.188D-02-0.192D-01 0.102D+01
Gap= 0.446 Goal= None Shift= 0.000
Gap= 0.446 Goal= None Shift= 0.000
RMSDP=6.60D-10 MaxDP=1.56D-08 DE=-5.96D-13 OVMax= 1.30D-08
SCF Done: E(UCAM-B3LYP) = -1.11890236455 A.U. after 6 cycles
NFock= 6 Conv=0.66D-09 -V/T= 2.2818
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.728959315868D-01 PE=-2.948745517127D+00 EE= 4.967931265659D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 09:58:44 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.22095717D+02
**** Warning!!: The largest beta MO coefficient is 0.22095717D+02
Leave Link 801 at Tue Feb 23 09:58:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 8 was old state 10
New state 9 was old state 8
New state 10 was old state 9
Excitation Energies [eV] at current iteration:
Root 1 : 5.381881740613958
Root 2 : 10.141748046377070
Root 3 : 11.851579521404370
Root 4 : 13.765943997251650
Root 5 : 14.638916867490650
Root 6 : 14.924557392595260
Root 7 : 14.924557392606030
Root 8 : 17.545597748290950
Root 9 : 17.621006816928430
Root 10 : 17.621006816942760
Root 11 : 21.440131277478470
Root 12 : 22.622581562636660
Root 13 : 22.622581562655600
Root 14 : 23.522156140223490
Root 15 : 23.522156140247790
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.004454608259712
Root 2 not converged, maximum delta is 0.003654614972785
Root 3 not converged, maximum delta is 0.003808383932530
Root 4 not converged, maximum delta is 0.002775336340514
Root 5 not converged, maximum delta is 0.004563497457928
Root 6 not converged, maximum delta is 0.001217340020946
Root 7 not converged, maximum delta is 0.001217340020935
Root 8 not converged, maximum delta is 0.009066652827553
Root 9 not converged, maximum delta is 0.001374239617292
Root 10 not converged, maximum delta is 0.001374239617229
Root 11 not converged, maximum delta is 0.003358787450133
Root 12 not converged, maximum delta is 0.001872967407838
Root 13 not converged, maximum delta is 0.001872967407715
Root 14 not converged, maximum delta is 0.002643781412926
Root 15 not converged, maximum delta is 0.002643781412825
Excitation Energies [eV] at current iteration:
Root 1 : 5.379182139917658 Change is -0.002699600696300
Root 2 : 10.139632934392220 Change is -0.002115111984848
Root 3 : 11.849397857466990 Change is -0.002181663937376
Root 4 : 13.764162892568930 Change is -0.001781104682723
Root 5 : 14.630560357552780 Change is -0.008356509937875
Root 6 : 14.924252382760940 Change is -0.000305009834319
Root 7 : 14.924252382771710 Change is -0.000305009834325
Root 8 : 17.528392693093310 Change is -0.017205055197639
Root 9 : 17.620524958578160 Change is -0.000481858350278
Root 10 : 17.620524958592540 Change is -0.000481858350224
Root 11 : 21.433585754784250 Change is -0.006545522694222
Root 12 : 22.621117015586890 Change is -0.001464547049769
Root 13 : 22.621117015605910 Change is -0.001464547049691
Root 14 : 23.520431055234010 Change is -0.001725084989472
Root 15 : 23.520431055258330 Change is -0.001725084989466
Iteration 3 Dimension 45 NMult 30 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001100755969339
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.379175728093896 Change is -0.000006411823761
Root 2 : 10.139631392455750 Change is -0.000001541936469
Root 3 : 11.849385651576410 Change is -0.000012205890588
Root 4 : 13.764149490420070 Change is -0.000013402148855
Root 5 : 14.630521170896710 Change is -0.000039186656070
Root 6 : 14.924250831007640 Change is -0.000001551753298
Root 7 : 14.924250831018400 Change is -0.000001551753305
Root 8 : 17.528330076130390 Change is -0.000062616962923
Root 9 : 17.620524131097050 Change is -0.000000827481110
Root 10 : 17.620524131111450 Change is -0.000000827481092
Root 11 : 21.433573351940770 Change is -0.000012402843478
Root 12 : 22.621114961364800 Change is -0.000002054222093
Root 13 : 22.621114961383690 Change is -0.000002054222219
Root 14 : 23.520427745541060 Change is -0.000003309692960
Root 15 : 23.520427745565410 Change is -0.000003309692918
Iteration 4 Dimension 46 NMult 45 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
DSYEVD-2 returned Info= 93 IAlg= 4 N= 46 NDim= 46 NE2= 324001 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.379175728093915 Change is 0.000000000000019
Root 2 : 10.139631390553980 Change is -0.000000001901768
Root 3 : 11.849385651576400 Change is -0.000000000000005
Root 4 : 13.764149490420190 Change is 0.000000000000115
Root 5 : 14.630521170896690 Change is -0.000000000000012
Root 6 : 14.924250831007670 Change is 0.000000000000024
Root 7 : 14.924250831018390 Change is -0.000000000000009
Root 8 : 17.528329652478550 Change is -0.000000423651835
Root 9 : 17.620524131097080 Change is 0.000000000000036
Root 10 : 17.620524131111420 Change is -0.000000000000033
Root 11 : 21.433573351940680 Change is -0.000000000000088
Root 12 : 22.621114961364780 Change is -0.000000000000024
Root 13 : 22.621114961383760 Change is 0.000000000000073
Root 14 : 23.520427745541060 Change is 0.000000000000006
Root 15 : 23.520427745565370 Change is -0.000000000000039
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.7169 2.9478 0.7323
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.7104 0.5047 0.2167
9 1.3369 -0.0317 0.0000 1.7883 0.7720
10 0.0317 1.3369 0.0000 1.7883 0.7720
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4565 0.2084 0.3728
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.2538 0.0644 0.0667
9 -0.6780 0.0161 0.0000 0.4599 0.4735
10 -0.0161 -0.6780 0.0000 0.4599 0.4735
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.0174 -0.7367 0.0000
10 0.7367 -0.0174 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -0.0356 -0.3768 0.0000
15 -0.3768 0.0356 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.9920 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7843 -0.7843 -0.6365 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.5516 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.7367 0.0174
10 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.7367
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.2732 0.1202
15 0.0000 0.0000 0.0000 0.0000 0.1202 1.2732
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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 16.4914 -16.4914 0.0000 0.0000
10 -16.4914 16.4914 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7837 0.7837 0.5225
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1803 0.1803 0.1202
9 -0.9064 -0.0005 0.0000 0.9069 0.6046
10 -0.0005 -0.9064 0.0000 0.9069 0.6046
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 5.3792 eV 230.49 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.68391
1A -> 4A -0.17583
1B -> 2B -0.68391
1B -> 4B 0.17583
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.921221285347
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 10.1396 eV 122.28 nm f=0.7323 <S**2>=0.000
1A -> 2A 0.69135
1A -> 4A 0.14507
1B -> 2B 0.69135
1B -> 4B 0.14507
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.8494 eV 104.63 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70486
1B -> 3B -0.70486
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.7641 eV 90.08 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70627
1B -> 3B 0.70627
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.6305 eV 84.74 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.17849
1A -> 4A -0.68144
1B -> 2B 0.17849
1B -> 4B 0.68144
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.9243 eV 83.08 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.49436
1A -> 6A 0.50449
1B -> 5B 0.60044
1B -> 6B 0.37200
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.9243 eV 83.08 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.50449
1A -> 6A -0.49436
1B -> 5B -0.37200
1B -> 6B 0.60044
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 17.5283 eV 70.73 nm f=0.2167 <S**2>=0.000
1A -> 2A 0.14384
1A -> 4A -0.69171
1B -> 2B 0.14384
1B -> 4B -0.69171
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.6205 eV 70.36 nm f=0.7720 <S**2>=0.000
1A -> 5A 0.49685
1A -> 6A -0.50303
1B -> 5B 0.59955
1B -> 6B 0.37475
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.6205 eV 70.36 nm f=0.7720 <S**2>=0.000
1A -> 5A 0.50303
1A -> 6A 0.49685
1B -> 5B -0.37475
1B -> 6B 0.59955
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 21.4336 eV 57.85 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70499
1B -> 7B 0.70499
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 22.6211 eV 54.81 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.62332
1A -> 9A -0.33266
1B -> 8B 0.70552
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 22.6211 eV 54.81 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.33266
1A -> 9A -0.62332
1B -> 9B 0.70552
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 23.5204 eV 52.71 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.64676
1A -> 9A -0.28569
1B -> 8B -0.70127
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 23.5204 eV 52.71 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.28569
1A -> 9A 0.64676
1B -> 9B 0.70127
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 14 2.267671
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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 1.200000( 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
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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 0.4409810072 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 4.20D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:58:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:58:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.867933481624643
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338484.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.10963074154526
DIIS: error= 3.36D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10963074154526 IErMin= 1 ErrMin= 3.36D-03
ErrMax= 3.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-04 BMatP= 4.03D-04
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.36D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.778 Goal= None Shift= 0.000
Gap= 1.778 Goal= None Shift= 0.000
GapD= 1.778 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=8.46D-05 MaxDP=1.51D-03 OVMax= 7.47D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.10973948212815 Delta-E= -0.000108740583 Rises=F Damp=F
DIIS: error= 1.93D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10973948212815 IErMin= 2 ErrMin= 1.93D-04
ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 4.03D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03
Coeff-Com: -0.138D-01 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.137D-01 0.101D+01
Gap= 0.430 Goal= None Shift= 0.000
Gap= 0.430 Goal= None Shift= 0.000
RMSDP=7.43D-06 MaxDP=1.94D-04 DE=-1.09D-04 OVMax= 3.36D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.10973961717362 Delta-E= -0.000000135045 Rises=F Damp=F
DIIS: error= 1.50D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10973961717362 IErMin= 1 ErrMin= 1.50D-05
ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-09 BMatP= 8.84D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.430 Goal= None Shift= 0.000
Gap= 0.430 Goal= None Shift= 0.000
RMSDP=7.43D-06 MaxDP=1.94D-04 DE=-1.35D-07 OVMax= 4.77D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.10973962192784 Delta-E= -0.000000004754 Rises=F Damp=F
DIIS: error= 2.17D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10973962192784 IErMin= 2 ErrMin= 2.17D-06
ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 8.84D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.157D+00 0.116D+01
Coeff: -0.157D+00 0.116D+01
Gap= 0.430 Goal= None Shift= 0.000
Gap= 0.430 Goal= None Shift= 0.000
RMSDP=2.86D-07 MaxDP=6.68D-06 DE=-4.75D-09 OVMax= 8.85D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.10973962205684 Delta-E= -0.000000000129 Rises=F Damp=F
DIIS: error= 7.90D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.10973962205684 IErMin= 3 ErrMin= 7.90D-08
ErrMax= 7.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-13 BMatP= 1.94D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.160D-01-0.133D+00 0.112D+01
Coeff: 0.160D-01-0.133D+00 0.112D+01
Gap= 0.430 Goal= None Shift= 0.000
Gap= 0.430 Goal= None Shift= 0.000
RMSDP=1.55D-08 MaxDP=3.33D-07 DE=-1.29D-10 OVMax= 3.52D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.10973962205738 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.36D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.10973962205738 IErMin= 4 ErrMin= 2.36D-09
ErrMax= 2.36D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-16 BMatP= 4.10D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.167D-04 0.131D-03-0.241D-01 0.102D+01
Coeff: -0.167D-04 0.131D-03-0.241D-01 0.102D+01
Gap= 0.430 Goal= None Shift= 0.000
Gap= 0.430 Goal= None Shift= 0.000
RMSDP=4.73D-10 MaxDP=1.17D-08 DE=-5.40D-13 OVMax= 8.90D-09
SCF Done: E(UCAM-B3LYP) = -1.10973962206 A.U. after 6 cycles
NFock= 6 Conv=0.47D-09 -V/T= 2.2984
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.547053387419D-01 PE=-2.890822423863D+00 EE= 4.853964559054D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.18145384D+02
**** Warning!!: The largest beta MO coefficient is 0.18145384D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 4.880642215968886
Root 2 : 9.896422996604382
Root 3 : 11.748501264667280
Root 4 : 13.648216407128660
Root 5 : 14.342368395042650
Root 6 : 14.763622868696820
Root 7 : 14.763622868704650
Root 8 : 17.151034560494110
Root 9 : 17.433363271374570
Root 10 : 17.433363271390880
Root 11 : 20.959027872027410
Root 12 : 22.244467377958270
Root 13 : 22.244467377972900
Root 14 : 23.169441444298810
Root 15 : 23.169441444320770
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.004044250038728
Root 2 not converged, maximum delta is 0.003854827422086
Root 3 not converged, maximum delta is 0.003462752648969
Root 4 not converged, maximum delta is 0.002695159397846
Root 5 not converged, maximum delta is 0.003268892411578
Root 6 not converged, maximum delta is 0.001661324855137
Root 7 not converged, maximum delta is 0.001661324855136
Root 8 not converged, maximum delta is 0.006813001862973
Root 9 not converged, maximum delta is 0.001392355431119
Root 10 not converged, maximum delta is 0.001392355431111
Root 11 not converged, maximum delta is 0.003631135246523
Root 12 not converged, maximum delta is 0.001676696193658
Root 13 not converged, maximum delta is 0.001676696193677
Root 14 not converged, maximum delta is 0.002281114466510
Root 15 not converged, maximum delta is 0.002281114466542
Excitation Energies [eV] at current iteration:
Root 1 : 4.878171794181155 Change is -0.002470421787731
Root 2 : 9.894607960438176 Change is -0.001815036166206
Root 3 : 11.746461067125000 Change is -0.002040197542280
Root 4 : 13.646537691096840 Change is -0.001678716031828
Root 5 : 14.337482323316890 Change is -0.004886071725758
Root 6 : 14.763382354429390 Change is -0.000240514267430
Root 7 : 14.763382354437260 Change is -0.000240514267399
Root 8 : 17.141922443113580 Change is -0.009112117380537
Root 9 : 17.433013265504050 Change is -0.000350005870521
Root 10 : 17.433013265520430 Change is -0.000350005870454
Root 11 : 20.952990727161980 Change is -0.006037144865431
Root 12 : 22.243383482455970 Change is -0.001083895502300
Root 13 : 22.243383482470510 Change is -0.001083895502384
Root 14 : 23.168142013892470 Change is -0.001299430406342
Root 15 : 23.168142013914520 Change is -0.001299430406252
Iteration 3 Dimension 45 NMult 30 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.001314206750051
Root 13 not converged, maximum delta is 0.001314206750044
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.878164271781610 Change is -0.000007522399544
Root 2 : 9.894606913562523 Change is -0.000001046875654
Root 3 : 11.746450621734060 Change is -0.000010445390944
Root 4 : 13.646521725179740 Change is -0.000015965917095
Root 5 : 14.337457797319780 Change is -0.000024525997115
Root 6 : 14.763381184418110 Change is -0.000001170011285
Root 7 : 14.763381184425970 Change is -0.000001170011285
Root 8 : 17.141882754650350 Change is -0.000039688463232
Root 9 : 17.433012643712710 Change is -0.000000621791332
Root 10 : 17.433012643729070 Change is -0.000000621791363
Root 11 : 20.952975123000240 Change is -0.000015604161746
Root 12 : 22.243382183831920 Change is -0.000001298624050
Root 13 : 22.243382183846460 Change is -0.000001298624056
Root 14 : 23.168139679195910 Change is -0.000002334696561
Root 15 : 23.168139679217960 Change is -0.000002334696561
Iteration 4 Dimension 47 NMult 45 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.878164271781622 Change is 0.000000000000012
Root 2 : 9.894606913562523 Change is 0.000000000000000
Root 3 : 11.746450621734090 Change is 0.000000000000036
Root 4 : 13.646521725179760 Change is 0.000000000000018
Root 5 : 14.337457797319820 Change is 0.000000000000042
Root 6 : 14.763381184418150 Change is 0.000000000000036
Root 7 : 14.763381184425980 Change is 0.000000000000012
Root 8 : 17.141882754650340 Change is -0.000000000000006
Root 9 : 17.433012643712710 Change is -0.000000000000006
Root 10 : 17.433012643729050 Change is -0.000000000000012
Root 11 : 20.952975123000230 Change is -0.000000000000012
Root 12 : 22.243382181345140 Change is -0.000000002486776
Root 13 : 22.243382181359670 Change is -0.000000002486788
Root 14 : 23.168139679176800 Change is -0.000000000019111
Root 15 : 23.168139679198870 Change is -0.000000000019093
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.44D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.7798 3.1678 0.7679
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.6937 0.4812 0.2021
9 1.3325 -0.2136 0.0000 1.8212 0.7779
10 0.2136 1.3325 0.0000 1.8212 0.7779
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4506 0.2031 0.3723
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.2267 0.0514 0.0544
9 -0.6656 0.1067 0.0000 0.4544 0.4729
10 -0.1067 -0.6656 0.0000 0.4544 0.4729
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.1210 -0.7547 0.0000
10 0.7547 -0.1210 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -0.0797 -0.4004 0.0000
15 -0.4004 0.0797 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0219 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7953 -0.7953 -0.6405 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.5140 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.7547 0.1210
10 0.0000 0.0000 0.0000 0.0000 -0.1210 -0.7547
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.2657 0.2519
15 0.0000 0.0000 0.0000 0.0000 0.2519 1.2657
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
9 113.9973 -113.9973 0.0000 0.0000
10 -113.9973 113.9973 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8020 0.8020 0.5347
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1572 0.1572 0.1048
9 -0.8870 -0.0228 0.0000 0.9098 0.6065
10 -0.0228 -0.8870 0.0000 0.9098 0.6065
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 4.8782 eV 254.16 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.68544
1A -> 4A -0.16987
1B -> 2B -0.68544
1B -> 4B 0.16987
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.930470375892
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 9.8946 eV 125.30 nm f=0.7679 <S**2>=0.000
1A -> 2A 0.68971
1A -> 4A 0.15265
1B -> 2B 0.68971
1B -> 4B 0.15265
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.7465 eV 105.55 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70492
1B -> 3B -0.70492
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.6465 eV 90.85 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70626
1B -> 3B 0.70626
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.3375 eV 86.48 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.17247
1A -> 4A -0.68310
1B -> 2B 0.17247
1B -> 4B 0.68310
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.7634 eV 83.98 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70569
1B -> 5B 0.68852
1B -> 6B 0.15778
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.7634 eV 83.98 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70569
1B -> 5B -0.15778
1B -> 6B 0.68852
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 17.1419 eV 72.33 nm f=0.2021 <S**2>=0.000
1A -> 2A 0.15149
1A -> 4A -0.69013
1B -> 2B 0.15149
1B -> 4B -0.69013
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.4330 eV 71.12 nm f=0.7779 <S**2>=0.000
1A -> 5A 0.70657
1B -> 5B 0.68805
1B -> 6B 0.16281
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.4330 eV 71.12 nm f=0.7779 <S**2>=0.000
1A -> 6A 0.70657
1B -> 5B -0.16281
1B -> 6B 0.68805
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 20.9530 eV 59.17 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70493
1B -> 7B 0.70493
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 22.2434 eV 55.74 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.55044
1A -> 9A -0.44295
1B -> 8B -0.53953
1B -> 9B 0.45618
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 22.2434 eV 55.74 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.44295
1A -> 9A -0.55044
1B -> 8B 0.45618
1B -> 9B 0.53953
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 23.1681 eV 53.51 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.57284
1A -> 9A -0.41446
1B -> 8B 0.56262
1B -> 9B -0.42823
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 23.1681 eV 53.51 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.41446
1A -> 9A 0.57284
1B -> 8B 0.42823
1B -> 9B 0.56262
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 15 2.362158
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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 1.250000( 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
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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 0.4233417669 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 4.93D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:59:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:59:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.861605221098375
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338470.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.10048823875753
DIIS: error= 3.17D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10048823875753 IErMin= 1 ErrMin= 3.17D-03
ErrMax= 3.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 3.41D-04
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.725 Goal= None Shift= 0.000
Gap= 1.725 Goal= None Shift= 0.000
GapD= 1.725 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=8.18D-05 MaxDP=1.51D-03 OVMax= 7.03D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.10058328306713 Delta-E= -0.000095044310 Rises=F Damp=F
DIIS: error= 1.66D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10058328306713 IErMin= 2 ErrMin= 1.66D-04
ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-07 BMatP= 3.41D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03
Coeff-Com: -0.172D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.172D-01 0.102D+01
Gap= 0.415 Goal= None Shift= 0.000
Gap= 0.415 Goal= None Shift= 0.000
RMSDP=7.56D-06 MaxDP=1.96D-04 DE=-9.50D-05 OVMax= 3.29D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.10058331837960 Delta-E= -0.000000035312 Rises=F Damp=F
DIIS: error= 1.40D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10058331837960 IErMin= 1 ErrMin= 1.40D-05
ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-09 BMatP= 7.69D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.415 Goal= None Shift= 0.000
Gap= 0.415 Goal= None Shift= 0.000
RMSDP=7.56D-06 MaxDP=1.96D-04 DE=-3.53D-08 OVMax= 4.60D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.10058332270569 Delta-E= -0.000000004326 Rises=F Damp=F
DIIS: error= 2.00D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10058332270569 IErMin= 2 ErrMin= 2.00D-06
ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 7.69D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.163D+00 0.116D+01
Coeff: -0.163D+00 0.116D+01
Gap= 0.415 Goal= None Shift= 0.000
Gap= 0.415 Goal= None Shift= 0.000
RMSDP=2.86D-07 MaxDP=6.74D-06 DE=-4.33D-09 OVMax= 8.67D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.10058332282519 Delta-E= -0.000000000120 Rises=F Damp=F
DIIS: error= 7.25D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.10058332282519 IErMin= 3 ErrMin= 7.25D-08
ErrMax= 7.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-13 BMatP= 1.75D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.170D-01-0.135D+00 0.112D+01
Coeff: 0.170D-01-0.135D+00 0.112D+01
Gap= 0.415 Goal= None Shift= 0.000
Gap= 0.415 Goal= None Shift= 0.000
RMSDP=1.41D-08 MaxDP=3.05D-07 DE=-1.20D-10 OVMax= 3.08D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.10058332282561 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.73D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.10058332282561 IErMin= 4 ErrMin= 1.73D-09
ErrMax= 1.73D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-16 BMatP= 3.27D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.313D-03 0.250D-02-0.377D-01 0.104D+01
Coeff: -0.313D-03 0.250D-02-0.377D-01 0.104D+01
Gap= 0.415 Goal= None Shift= 0.000
Gap= 0.415 Goal= None Shift= 0.000
RMSDP=3.61D-10 MaxDP=9.24D-09 DE=-4.20D-13 OVMax= 6.44D-09
SCF Done: E(UCAM-B3LYP) = -1.10058332283 A.U. after 6 cycles
NFock= 6 Conv=0.36D-09 -V/T= 2.3125
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.385122705051D-01 PE=-2.836967885455D+00 EE= 4.745305252521D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.17230801D+02
**** Warning!!: The largest beta MO coefficient is 0.17230801D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 4.404226141797027
Root 2 : 9.663460048844700
Root 3 : 11.653807332479500
Root 4 : 13.538024689823770
Root 5 : 14.070754004285880
Root 6 : 14.618722090965720
Root 7 : 14.618722090974120
Root 8 : 16.786361496588060
Root 9 : 17.259699013631820
Root 10 : 17.259699013649580
Root 11 : 20.482637876702660
Root 12 : 21.881364068007450
Root 13 : 21.881364068020740
Root 14 : 22.831238985432370
Root 15 : 22.831238985454290
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.003684541132525
Root 2 not converged, maximum delta is 0.003923083958431
Root 3 not converged, maximum delta is 0.003160015094802
Root 4 not converged, maximum delta is 0.002592956270759
Root 5 not converged, maximum delta is 0.002198143686037
Root 6 not converged, maximum delta is 0.001214392975103
Root 7 not converged, maximum delta is 0.001214392975098
Root 8 not converged, maximum delta is 0.005021617660850
Root 9 has converged.
Root 10 has converged.
Root 11 not converged, maximum delta is 0.003493666875008
Root 12 not converged, maximum delta is 0.001012978398536
Root 13 not converged, maximum delta is 0.001012978398511
Root 14 not converged, maximum delta is 0.001544145375372
Root 15 not converged, maximum delta is 0.001544145375448
Excitation Energies [eV] at current iteration:
Root 1 : 4.402082165852788 Change is -0.002143975944239
Root 2 : 9.661824449590823 Change is -0.001635599253878
Root 3 : 11.651969710696140 Change is -0.001837621783351
Root 4 : 13.536292399039910 Change is -0.001732290783862
Root 5 : 14.068146345099740 Change is -0.002607659186141
Root 6 : 14.618546452329190 Change is -0.000175638636532
Root 7 : 14.618546452337600 Change is -0.000175638636520
Root 8 : 16.781668829676120 Change is -0.004692666911937
Root 9 : 17.259332351609660 Change is -0.000366662022158
Root 10 : 17.259332351627530 Change is -0.000366662022049
Root 11 : 20.476498196009960 Change is -0.006139680692705
Root 12 : 21.880671404325650 Change is -0.000692663681801
Root 13 : 21.880671404338950 Change is -0.000692663681789
Root 14 : 22.830212060853150 Change is -0.001026924579224
Root 15 : 22.830212060875090 Change is -0.001026924579199
Iteration 3 Dimension 43 NMult 30 NNew 13
CISAX will form 13 AO SS matrices at one time.
NMat= 13 NSing= 13 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.001057581150067
Root 13 not converged, maximum delta is 0.001057581150069
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.402074345613336 Change is -0.000007820239452
Root 2 : 9.661823792967605 Change is -0.000000656623218
Root 3 : 11.651962320046100 Change is -0.000007390650044
Root 4 : 13.536273134883570 Change is -0.000019264156336
Root 5 : 14.068133150738130 Change is -0.000013194361608
Root 6 : 14.618545751079020 Change is -0.000000701250169
Root 7 : 14.618545751087400 Change is -0.000000701250193
Root 8 : 16.781643818127120 Change is -0.000025011549002
Root 9 : 17.259332350783000 Change is -0.000000000826656
Root 10 : 17.259332350800850 Change is -0.000000000826680
Root 11 : 20.476476996859110 Change is -0.000021199150849
Root 12 : 21.880670247066350 Change is -0.000001157259304
Root 13 : 21.880670247079570 Change is -0.000001157259382
Root 14 : 22.830210212083600 Change is -0.000001848769554
Root 15 : 22.830210212105610 Change is -0.000001848769481
Iteration 4 Dimension 45 NMult 43 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.402074345613312 Change is -0.000000000000024
Root 2 : 9.661823792967640 Change is 0.000000000000036
Root 3 : 11.651962320046120 Change is 0.000000000000018
Root 4 : 13.536273134883580 Change is 0.000000000000012
Root 5 : 14.068133150738130 Change is 0.000000000000000
Root 6 : 14.618545751079030 Change is 0.000000000000012
Root 7 : 14.618545751087470 Change is 0.000000000000060
Root 8 : 16.781643818127180 Change is 0.000000000000054
Root 9 : 17.259332350782970 Change is -0.000000000000030
Root 10 : 17.259332350800810 Change is -0.000000000000036
Root 11 : 20.476476996859160 Change is 0.000000000000042
Root 12 : 21.880670244990510 Change is -0.000000002075838
Root 13 : 21.880670245003830 Change is -0.000000002075735
Root 14 : 22.830210212083680 Change is 0.000000000000085
Root 15 : 22.830210212105560 Change is -0.000000000000048
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.89D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.8425 3.3947 0.8036
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.6764 0.4576 0.1881
9 1.3571 -0.1021 0.0000 1.8521 0.7832
10 0.1021 1.3571 0.0000 1.8521 0.7832
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4440 0.1971 0.3702
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.2005 0.0402 0.0435
9 -0.6683 0.0503 0.0000 0.4491 0.4720
10 -0.0503 -0.6683 0.0000 0.4491 0.4720
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.0594 -0.7893 0.0000
10 0.7893 -0.0594 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -0.0590 -0.4347 0.0000
15 -0.4347 0.0590 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0488 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8056 -0.8056 -0.6444 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.4736 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.7893 0.0594
10 0.0000 0.0000 0.0000 0.0000 -0.0594 -0.7893
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.2901 0.1752
15 0.0000 0.0000 0.0000 0.0000 0.1752 1.2901
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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 57.0116 -57.0110 0.0000 0.0002
10 -57.0110 57.0116 0.0000 0.0002
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8181 0.8181 0.5454
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1356 0.1356 0.0904
9 -0.9069 -0.0051 0.0000 0.9120 0.6080
10 -0.0051 -0.9069 0.0000 0.9120 0.6080
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 4.4021 eV 281.65 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.68696
1A -> 4A -0.16377
1B -> 2B -0.68696
1B -> 4B 0.16377
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.938810060276
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 9.6618 eV 128.32 nm f=0.8036 <S**2>=0.000
1A -> 2A 0.68821
1A -> 4A 0.15928
1B -> 2B 0.68821
1B -> 4B 0.15928
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.6520 eV 106.41 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70498
1B -> 3B -0.70498
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.5363 eV 91.59 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70625
1B -> 3B 0.70625
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.0681 eV 88.13 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.16629
1A -> 4A -0.68472
1B -> 2B 0.16629
1B -> 4B 0.68472
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.6185 eV 84.81 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.60999
1A -> 6A -0.35625
1B -> 5B 0.35625
1B -> 6B 0.60999
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.6185 eV 84.81 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.35625
1A -> 6A -0.60999
1B -> 5B 0.60999
1B -> 6B -0.35625
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.7816 eV 73.88 nm f=0.1881 <S**2>=0.000
1A -> 2A 0.15819
1A -> 4A -0.68867
1B -> 2B 0.15819
1B -> 4B -0.68867
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.2593 eV 71.84 nm f=0.7832 <S**2>=0.000
1A -> 5A 0.57543
1A -> 6A 0.41087
1B -> 5B 0.41087
1B -> 6B 0.57543
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.2593 eV 71.84 nm f=0.7832 <S**2>=0.000
1A -> 5A -0.41087
1A -> 6A 0.57543
1B -> 5B 0.57543
1B -> 6B -0.41087
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 20.4765 eV 60.55 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70488
1B -> 7B 0.70488
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 21.8807 eV 56.66 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.43272
1A -> 9A -0.55852
1B -> 8B 0.55852
1B -> 9B 0.43272
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 21.8807 eV 56.66 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.55852
1A -> 9A 0.43272
1B -> 8B -0.43272
1B -> 9B 0.55852
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 22.8302 eV 54.31 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.42028
1A -> 9A -0.56858
1B -> 8B -0.56858
1B -> 9B -0.42028
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 22.8302 eV 54.31 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.56858
1A -> 9A -0.42028
1B -> 8B -0.42028
1B -> 9B 0.56858
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 09:59:15 2021, MaxMem= 33554432 cpu: 8.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 16 2.456644
Leave Link 108 at Tue Feb 23 09:59:15 2021, 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 Tue Feb 23 09:59:15 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 09:59:15 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 09:59:15 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:59:15 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:59:15 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.855331202622708
Leave Link 401 at Tue Feb 23 09:59:16 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338470.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.09142166806601
DIIS: error= 3.01D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.09142166806601 IErMin= 1 ErrMin= 3.01D-03
ErrMax= 3.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 2.90D-04
IDIUse=3 WtCom= 9.70D-01 WtEn= 3.01D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.681 Goal= None Shift= 0.000
Gap= 1.681 Goal= None Shift= 0.000
GapD= 1.681 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.91D-05 MaxDP=1.51D-03 OVMax= 6.61D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.09150479099342 Delta-E= -0.000083122927 Rises=F Damp=F
DIIS: error= 1.43D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.09150479099342 IErMin= 2 ErrMin= 1.43D-04
ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-07 BMatP= 2.90D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03
Coeff-Com: -0.204D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.203D-01 0.102D+01
Gap= 0.400 Goal= None Shift= 0.000
Gap= 0.400 Goal= None Shift= 0.000
RMSDP=7.69D-06 MaxDP=1.98D-04 DE=-8.31D-05 OVMax= 3.26D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.09150517968575 Delta-E= -0.000000388692 Rises=F Damp=F
DIIS: error= 1.32D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.09150517968575 IErMin= 1 ErrMin= 1.32D-05
ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 6.63D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.400 Goal= None Shift= 0.000
Gap= 0.400 Goal= None Shift= 0.000
RMSDP=7.69D-06 MaxDP=1.98D-04 DE=-3.89D-07 OVMax= 4.42D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.09150518360433 Delta-E= -0.000000003919 Rises=F Damp=F
DIIS: error= 1.84D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.09150518360433 IErMin= 2 ErrMin= 1.84D-06
ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 6.63D-09
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= 0.400 Goal= None Shift= 0.000
Gap= 0.400 Goal= None Shift= 0.000
RMSDP=2.85D-07 MaxDP=6.71D-06 DE=-3.92D-09 OVMax= 8.48D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.09150518371428 Delta-E= -0.000000000110 Rises=F Damp=F
DIIS: error= 6.56D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.09150518371428 IErMin= 3 ErrMin= 6.56D-08
ErrMax= 6.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-13 BMatP= 1.57D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.180D-01-0.137D+00 0.112D+01
Coeff: 0.180D-01-0.137D+00 0.112D+01
Gap= 0.400 Goal= None Shift= 0.000
Gap= 0.400 Goal= None Shift= 0.000
RMSDP=1.25D-08 MaxDP=2.72D-07 DE=-1.10D-10 OVMax= 2.59D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.09150518371458 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.30D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.09150518371458 IErMin= 4 ErrMin= 1.30D-09
ErrMax= 1.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-17 BMatP= 2.47D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.668D-03 0.511D-02-0.530D-01 0.105D+01
Coeff: -0.668D-03 0.511D-02-0.530D-01 0.105D+01
Gap= 0.400 Goal= None Shift= 0.000
Gap= 0.400 Goal= None Shift= 0.000
RMSDP=2.52D-10 MaxDP=6.79D-09 DE=-3.00D-13 OVMax= 4.23D-09
SCF Done: E(UCAM-B3LYP) = -1.09150518371 A.U. after 6 cycles
NFock= 6 Conv=0.25D-09 -V/T= 2.3244
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.241246718541D-01 PE=-2.786851862920D+00 EE= 4.641626161287D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 09:59:17 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.16364077D+02
**** Warning!!: The largest beta MO coefficient is 0.16364077D+02
Leave Link 801 at Tue Feb 23 09:59:17 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 3.952683054836157
Root 2 : 9.442475835568922
Root 3 : 11.566774088844030
Root 4 : 13.434035353045440
Root 5 : 13.821377111392820
Root 6 : 14.489065304634010
Root 7 : 14.489065304642330
Root 8 : 16.448488648900190
Root 9 : 17.099212088827050
Root 10 : 17.099212088844390
Root 11 : 20.010064785414090
Root 12 : 21.532821526464660
Root 13 : 21.532821526477830
Root 14 : 22.506609795576130
Root 15 : 22.506609795596620
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.003358526699633
Root 2 not converged, maximum delta is 0.003888800556633
Root 3 not converged, maximum delta is 0.002803297233017
Root 4 not converged, maximum delta is 0.002910423228142
Root 5 not converged, maximum delta is 0.002150661202867
Root 6 not converged, maximum delta is 0.001362772634256
Root 7 not converged, maximum delta is 0.001362772634260
Root 8 not converged, maximum delta is 0.003599086214033
Root 9 has converged.
Root 10 has converged.
Root 11 not converged, maximum delta is 0.003085348387671
Root 12 not converged, maximum delta is 0.001291241972793
Root 13 not converged, maximum delta is 0.001291241972787
Root 14 not converged, maximum delta is 0.001789432982279
Root 15 not converged, maximum delta is 0.001789432982346
Excitation Energies [eV] at current iteration:
Root 1 : 3.950775115660110 Change is -0.001907939176047
Root 2 : 9.441058768715088 Change is -0.001417066853834
Root 3 : 11.565126882047480 Change is -0.001647206796544
Root 4 : 13.432758452400080 Change is -0.001276900645358
Root 5 : 13.820048925917390 Change is -0.001328185475434
Root 6 : 14.488862397667440 Change is -0.000202906966572
Root 7 : 14.488862397675720 Change is -0.000202906966614
Root 8 : 16.446387153382710 Change is -0.002101495517477
Root 9 : 17.098881262673680 Change is -0.000330826153370
Root 10 : 17.098881262691090 Change is -0.000330826153298
Root 11 : 20.004622263978780 Change is -0.005442521435303
Root 12 : 21.532200255842800 Change is -0.000621270621865
Root 13 : 21.532200255856000 Change is -0.000621270621829
Root 14 : 22.505794434354460 Change is -0.000815361221659
Root 15 : 22.505794434374980 Change is -0.000815361221641
Iteration 3 Dimension 43 NMult 30 NNew 13
CISAX will form 13 AO SS matrices at one time.
NMat= 13 NSing= 13 JSym2X= 0.
DSYEVD-2 returned Info= 87 IAlg= 4 N= 43 NDim= 43 NE2= 346606 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.001908331439994
Root 13 not converged, maximum delta is 0.001908331439991
No map to state 14
New state 15 was old state 14
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.950767426635517 Change is -0.000007689024593
Root 2 : 9.441058347244260 Change is -0.000000421470828
Root 3 : 11.565119691617430 Change is -0.000007190430051
Root 4 : 13.432737753175420 Change is -0.000020699224659
Root 5 : 13.820041304194580 Change is -0.000007621722811
Root 6 : 14.488861761502030 Change is -0.000000636165411
Root 7 : 14.488861761510330 Change is -0.000000636165390
Root 8 : 16.446370293313190 Change is -0.000016860069523
Root 9 : 17.098881259197300 Change is -0.000000003476379
Root 10 : 17.098881259214690 Change is -0.000000003476406
Root 11 : 20.004596461295430 Change is -0.000025802683353
Root 12 : 21.532199318569410 Change is -0.000000937273389
Root 13 : 21.532199318582550 Change is -0.000000937273443
Root 14 : 22.345346096421090
Root 15 : 22.505792929290300 Change is -0.000001505064168
Iteration 4 Dimension 46 NMult 43 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.093743900075439
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.950767426635507 Change is -0.000000000000010
Root 2 : 9.441058347244294 Change is 0.000000000000033
Root 3 : 11.565119691617430 Change is -0.000000000000003
Root 4 : 13.432737677583950 Change is -0.000000075591475
Root 5 : 13.820041304194600 Change is 0.000000000000027
Root 6 : 14.488861761502050 Change is 0.000000000000018
Root 7 : 14.488861761510330 Change is 0.000000000000003
Root 8 : 16.446370293313170 Change is -0.000000000000015
Root 9 : 17.098881259197270 Change is -0.000000000000027
Root 10 : 17.098881259214670 Change is -0.000000000000018
Root 11 : 20.004596461295390 Change is -0.000000000000042
Root 12 : 21.532199316784300 Change is -0.000000001785105
Root 13 : 21.532199316797440 Change is -0.000000001785111
Root 14 : 21.696483099862760 Change is -0.648862996558324
Root 15 : 22.505792929288900 Change is -0.000000000001399
Iteration 5 Dimension 47 NMult 46 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.005181284063988
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.950767426635489 Change is -0.000000000000018
Root 2 : 9.441058347244246 Change is -0.000000000000048
Root 3 : 11.565119691617460 Change is 0.000000000000030
Root 4 : 13.432737666044800 Change is -0.000000011539142
Root 5 : 13.820041304194560 Change is -0.000000000000048
Root 6 : 14.488861761502060 Change is 0.000000000000012
Root 7 : 14.488861761510320 Change is -0.000000000000012
Root 8 : 16.446370293313180 Change is 0.000000000000006
Root 9 : 17.098881259197280 Change is 0.000000000000006
Root 10 : 17.098881259214690 Change is 0.000000000000024
Root 11 : 20.004596461295440 Change is 0.000000000000054
Root 12 : 21.532199316784260 Change is -0.000000000000042
Root 13 : 21.532199316797410 Change is -0.000000000000030
Root 14 : 21.694713974284270 Change is -0.001769125578495
Root 15 : 22.505792929288890 Change is -0.000000000000012
Iteration 6 Dimension 48 NMult 47 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.002204419316641
Root 13 not converged, maximum delta is 0.002204419316645
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.950767426635514 Change is 0.000000000000024
Root 2 : 9.441058347244287 Change is 0.000000000000042
Root 3 : 11.565119691617470 Change is 0.000000000000012
Root 4 : 13.432737662217720 Change is -0.000000003827086
Root 5 : 13.820041304194540 Change is -0.000000000000018
Root 6 : 14.488861761502040 Change is -0.000000000000024
Root 7 : 14.488861761510320 Change is 0.000000000000000
Root 8 : 16.446370293313190 Change is 0.000000000000012
Root 9 : 17.098881259197280 Change is 0.000000000000000
Root 10 : 17.098881259214710 Change is 0.000000000000018
Root 11 : 20.004596461295480 Change is 0.000000000000036
Root 12 : 21.532199316784360 Change is 0.000000000000103
Root 13 : 21.532199316797480 Change is 0.000000000000066
Root 14 : 21.694699504188320 Change is -0.000014470095949
Root 15 : 22.505792929288920 Change is 0.000000000000036
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.89D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.9048 3.6284 0.8392
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.6590 0.4343 0.1750
9 1.3621 -0.1600 0.0000 1.8810 0.7880
10 0.1600 1.3621 0.0000 1.8810 0.7880
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4367 0.1907 0.3664
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1754 0.0308 0.0339
9 -0.6617 0.0777 0.0000 0.4439 0.4710
10 -0.0777 -0.6617 0.0000 0.4439 0.4710
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.0954 -0.8128 0.0000
10 0.8128 -0.0954 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.0785 -0.4631 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0728 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8152 -0.8152 -0.6484 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.4310 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.8128 0.0954
10 0.0000 0.0000 0.0000 0.0000 -0.0954 -0.8128
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.3437 0.3437 -1.9197 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.2947 0.2194
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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 91.9397 -91.9385 0.0000 0.0004
10 -91.9385 91.9397 0.0000 0.0004
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8318 0.8318 0.5545
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1156 0.1156 0.0771
9 -0.9014 -0.0124 0.0000 0.9138 0.6092
10 -0.0124 -0.9014 0.0000 0.9138 0.6092
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 3.9508 eV 313.82 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.68842
1A -> 4A -0.15768
1B -> 2B -0.68842
1B -> 4B 0.15768
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.946317145984
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 9.4411 eV 131.32 nm f=0.8392 <S**2>=0.000
1A -> 2A 0.68686
1A -> 4A 0.16501
1B -> 2B 0.68686
1B -> 4B 0.16501
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.5651 eV 107.21 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70504
1B -> 3B -0.70504
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.4327 eV 92.30 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70623
1B -> 3B 0.70623
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.8200 eV 89.71 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.16013
1A -> 4A -0.68628
1B -> 2B 0.16013
1B -> 4B 0.68628
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.4889 eV 85.57 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.68084
1A -> 6A 0.18842
1B -> 5B 0.68084
1B -> 6B -0.18842
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.4889 eV 85.57 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.18842
1A -> 6A -0.68084
1B -> 5B 0.18842
1B -> 6B 0.68084
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.4464 eV 75.39 nm f=0.1750 <S**2>=0.000
1A -> 2A 0.16398
1A -> 4A -0.68736
1B -> 2B 0.16398
1B -> 4B -0.68736
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.0989 eV 72.51 nm f=0.7880 <S**2>=0.000
1A -> 5A 0.68502
1A -> 6A -0.17516
1B -> 5B 0.68502
1B -> 6B -0.17516
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.0989 eV 72.51 nm f=0.7880 <S**2>=0.000
1A -> 5A 0.17516
1A -> 6A 0.68502
1B -> 5B 0.17516
1B -> 6B 0.68502
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 20.0046 eV 61.98 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70483
1B -> 7B 0.70483
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 21.5322 eV 57.58 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.60516
1A -> 9A -0.36466
1B -> 8B 0.60516
1B -> 9B 0.36467
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 21.5322 eV 57.58 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.36466
1A -> 9A -0.60516
1B -> 8B -0.36467
1B -> 9B 0.60516
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 21.6947 eV 57.15 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70568
1B -> 7B -0.70568
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 22.5058 eV 55.09 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.61800
1A -> 9A -0.34352
1B -> 8B -0.61800
1B -> 9B -0.34352
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 17 2.551130
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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 1.350000( 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
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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 0.3919831175 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 6.51D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:59:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:59:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.849154530689927
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338470.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.08248656291079
DIIS: error= 2.85D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.08248656291079 IErMin= 1 ErrMin= 2.85D-03
ErrMax= 2.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-04 BMatP= 2.46D-04
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.85D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.646 Goal= None Shift= 0.000
Gap= 1.646 Goal= None Shift= 0.000
GapD= 1.646 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.65D-05 MaxDP=1.50D-03 OVMax= 6.22D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.08255928398417 Delta-E= -0.000072721073 Rises=F Damp=F
DIIS: error= 1.22D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.08255928398417 IErMin= 2 ErrMin= 1.22D-04
ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 2.46D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
Coeff-Com: -0.233D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.233D-01 0.102D+01
Gap= 0.385 Goal= None Shift= 0.000
Gap= 0.385 Goal= None Shift= 0.000
RMSDP=7.80D-06 MaxDP=1.98D-04 DE=-7.27D-05 OVMax= 3.26D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.08255979548636 Delta-E= -0.000000511502 Rises=F Damp=F
DIIS: error= 1.25D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.08255979548636 IErMin= 1 ErrMin= 1.25D-05
ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-09 BMatP= 6.14D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.385 Goal= None Shift= 0.000
Gap= 0.385 Goal= None Shift= 0.000
RMSDP=7.80D-06 MaxDP=1.98D-04 DE=-5.12D-07 OVMax= 4.27D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.08255979909340 Delta-E= -0.000000003607 Rises=F Damp=F
DIIS: error= 1.71D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.08255979909340 IErMin= 2 ErrMin= 1.71D-06
ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 6.14D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.164D+00 0.116D+01
Coeff: -0.164D+00 0.116D+01
Gap= 0.385 Goal= None Shift= 0.000
Gap= 0.385 Goal= None Shift= 0.000
RMSDP=2.80D-07 MaxDP=6.65D-06 DE=-3.61D-09 OVMax= 8.21D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.08255979919582 Delta-E= -0.000000000102 Rises=F Damp=F
DIIS: error= 6.27D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.08255979919582 IErMin= 3 ErrMin= 6.27D-08
ErrMax= 6.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-13 BMatP= 1.42D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.142D-01-0.118D+00 0.110D+01
Coeff: 0.142D-01-0.118D+00 0.110D+01
Gap= 0.385 Goal= None Shift= 0.000
Gap= 0.385 Goal= None Shift= 0.000
RMSDP=1.34D-08 MaxDP=2.96D-07 DE=-1.02D-10 OVMax= 2.82D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.08255979919616 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.06D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.08255979919616 IErMin= 4 ErrMin= 2.06D-09
ErrMax= 2.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-16 BMatP= 2.52D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.582D-03 0.533D-02-0.680D-01 0.106D+01
Coeff: -0.582D-03 0.533D-02-0.680D-01 0.106D+01
Gap= 0.385 Goal= None Shift= 0.000
Gap= 0.385 Goal= None Shift= 0.000
RMSDP=2.99D-10 MaxDP=7.73D-09 DE=-3.44D-13 OVMax= 4.98D-09
SCF Done: E(UCAM-B3LYP) = -1.08255979920 A.U. after 6 cycles
NFock= 6 Conv=0.30D-09 -V/T= 2.3342
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.113721264900D-01 PE=-2.740177818293D+00 EE= 4.542627751324D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.15530200D+02
**** Warning!!: The largest beta MO coefficient is 0.15530200D+02
Leave Link 801 at Tue Feb 23 09:59:29 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 12 was old state 13
New state 13 was old state 12
Excitation Energies [eV] at current iteration:
Root 1 : 3.525505139738013
Root 2 : 9.233433442908966
Root 3 : 11.486679320645410
Root 4 : 13.336444974667160
Root 5 : 13.591977102385750
Root 6 : 14.373546923869150
Root 7 : 14.373546923877730
Root 8 : 16.136011862264760
Root 9 : 16.951195421221640
Root 10 : 16.951195421238630
Root 11 : 19.544700118623800
Root 12 : 21.197793388788590
Root 13 : 21.197793390334900
Root 14 : 21.292866796836510
Root 15 : 22.194721450410420
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.003078322040292
Root 2 not converged, maximum delta is 0.003775000530731
Root 3 not converged, maximum delta is 0.002442796452540
Root 4 not converged, maximum delta is 0.002254595213353
Root 5 not converged, maximum delta is 0.002511944984885
Root 6 not converged, maximum delta is 0.002022662221083
Root 7 not converged, maximum delta is 0.002022662221076
Root 8 not converged, maximum delta is 0.002663943051110
Root 9 has converged.
Root 10 has converged.
Root 11 not converged, maximum delta is 0.002806994344995
Root 12 not converged, maximum delta is 0.035792934873159
Root 13 not converged, maximum delta is 0.035765345614043
Root 14 not converged, maximum delta is 0.005029303286443
Root 15 not converged, maximum delta is 0.001578972142404
Excitation Energies [eV] at current iteration:
Root 1 : 3.523804305528490 Change is -0.001700834209522
Root 2 : 9.232115150855490 Change is -0.001318292053476
Root 3 : 11.485233177923510 Change is -0.001446142721900
Root 4 : 13.335352220458080 Change is -0.001092754209078
Root 5 : 13.591136286498090 Change is -0.000840815887662
Root 6 : 14.373371042069970 Change is -0.000175881799184
Root 7 : 14.373371042078530 Change is -0.000175881799196
Root 8 : 16.134961236581990 Change is -0.001050625682775
Root 9 : 16.950915237877720 Change is -0.000280183343920
Root 10 : 16.950915237894730 Change is -0.000280183343896
Root 11 : 19.539982815470570 Change is -0.004717303153232
Root 12 : 21.197128919063420 Change is -0.000664469725170
Root 13 : 21.197128919446910 Change is -0.000664470887986
Root 14 : 21.286322174915080 Change is -0.006544621921428
Root 15 : 22.193963493054150 Change is -0.000757957356270
Iteration 3 Dimension 43 NMult 30 NNew 13
CISAX will form 13 AO SS matrices at one time.
NMat= 13 NSing= 13 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.198083708993792
New state 13 was old state 12
Root 13 not converged, maximum delta is 0.198083722382318
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.523797520862372 Change is -0.000006784666119
Root 2 : 9.232114758314069 Change is -0.000000392541422
Root 3 : 11.485225718703940 Change is -0.000007459219571
Root 4 : 13.335351352549590 Change is -0.000000867908495
Root 5 : 13.591131239631170 Change is -0.000005046866919
Root 6 : 14.373370741274910 Change is -0.000000300795058
Root 7 : 14.373370741283550 Change is -0.000000300794986
Root 8 : 16.134951038409700 Change is -0.000010198172293
Root 9 : 16.950915235598200 Change is -0.000000002279525
Root 10 : 16.950915235615220 Change is -0.000000002279512
Root 11 : 19.539953968098330 Change is -0.000028847372239
Root 12 : 21.197128058810510 Change is -0.000000860636404
Root 13 : 21.197128058818570 Change is -0.000000860244849
Root 14 : 21.286316149814820 Change is -0.000006025100262
Root 15 : 22.193962189533990 Change is -0.000001303520160
Iteration 4 Dimension 45 NMult 43 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
DSYEVD-2 returned Info= 91 IAlg= 4 N= 45 NDim= 45 NE2= 331202 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.046111339584310
Root 13 not converged, maximum delta is 0.046111340876995
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.523797520862365 Change is -0.000000000000007
Root 2 : 9.232114758314086 Change is 0.000000000000018
Root 3 : 11.485225718703920 Change is -0.000000000000023
Root 4 : 13.335351352549600 Change is 0.000000000000011
Root 5 : 13.591131239631220 Change is 0.000000000000054
Root 6 : 14.373370741274950 Change is 0.000000000000042
Root 7 : 14.373370741283550 Change is 0.000000000000003
Root 8 : 16.134951038409730 Change is 0.000000000000033
Root 9 : 16.950915235598180 Change is -0.000000000000015
Root 10 : 16.950915235615220 Change is -0.000000000000006
Root 11 : 19.539953968098350 Change is 0.000000000000021
Root 12 : 21.197128057042230 Change is -0.000000001768281
Root 13 : 21.197128057054270 Change is -0.000000001764302
Root 14 : 21.286316149814810 Change is -0.000000000000009
Root 15 : 22.193962189529840 Change is -0.000000000004154
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.9668 3.8684 0.8750
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.6417 0.4118 0.1628
9 1.3475 -0.3034 0.0000 1.9079 0.7923
10 0.3034 1.3475 0.0000 1.9079 0.7923
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4288 0.1838 0.3612
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1515 0.0229 0.0258
9 -0.6463 0.1455 0.0000 0.4389 0.4697
10 -0.1455 -0.6463 0.0000 0.4389 0.4697
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.1857 -0.8244 0.0000
10 0.8244 -0.1857 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.0838 -0.4942 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0938 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8242 -0.8242 -0.6524 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.3865 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.8244 0.1857
10 0.0000 0.0000 0.0000 0.0000 -0.1857 -0.8244
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.3334 0.3334 -1.9494 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.3057 0.2213
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
9 176.9122 -176.9060 0.0000 0.0021
10 -176.9060 176.9122 0.0000 0.0021
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8433 0.8433 0.5622
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0972 0.0972 0.0648
9 -0.8709 -0.0442 0.0000 0.9151 0.6100
10 -0.0442 -0.8709 0.0000 0.9151 0.6100
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 3.5238 eV 351.85 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.68979
1A -> 4A -0.15172
1B -> 2B -0.68979
1B -> 4B 0.15172
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.953062617468
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 9.2321 eV 134.30 nm f=0.8750 <S**2>=0.000
1A -> 2A 0.68567
1A -> 4A 0.16992
1B -> 2B 0.68567
1B -> 4B 0.16992
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.4852 eV 107.95 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70509
1B -> 3B -0.70509
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.3354 eV 92.97 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70622
1B -> 3B 0.70622
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.5911 eV 91.22 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.15410
1A -> 4A -0.68773
1B -> 2B 0.15410
1B -> 4B 0.68773
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.3734 eV 86.26 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.33523
1A -> 6A -0.62186
1B -> 5B -0.33524
1B -> 6B 0.62185
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.3734 eV 86.26 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.62186
1A -> 6A -0.33523
1B -> 5B 0.62185
1B -> 6B 0.33524
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.1350 eV 76.84 nm f=0.1628 <S**2>=0.000
1A -> 2A 0.16896
1A -> 4A -0.68619
1B -> 2B 0.16896
1B -> 4B -0.68619
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.9509 eV 73.14 nm f=0.7923 <S**2>=0.000
1A -> 5A -0.38531
1A -> 6A 0.59286
1B -> 5B -0.38532
1B -> 6B 0.59286
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.9509 eV 73.14 nm f=0.7923 <S**2>=0.000
1A -> 5A 0.59286
1A -> 6A 0.38531
1B -> 5B 0.59286
1B -> 6B 0.38532
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 19.5400 eV 63.45 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70479
1B -> 7B 0.70479
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 21.1971 eV 58.49 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.70156
1B -> 9B 0.70156
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 21.1971 eV 58.49 nm f=0.0000 <S**2>=2.000
1A -> 9A -0.70156
1B -> 8B 0.70156
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 21.2863 eV 58.25 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70574
1B -> 7B -0.70574
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 22.1940 eV 55.86 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.69752
1A -> 9A 0.11577
1B -> 8B 0.11577
1B -> 9B -0.69752
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 09:59:38 2021, MaxMem= 33554432 cpu: 8.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 18 2.645617
Leave Link 108 at Tue Feb 23 09:59:38 2021, 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 Tue Feb 23 09:59:38 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 09:59:38 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 09:59:38 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:59:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:59:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.843107344828985
Leave Link 401 at Tue Feb 23 09:59:39 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338470.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.07372446779453
DIIS: error= 2.70D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.07372446779453 IErMin= 1 ErrMin= 2.70D-03
ErrMax= 2.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 2.09D-04
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.70D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.621 Goal= None Shift= 0.000
Gap= 1.621 Goal= None Shift= 0.000
GapD= 1.621 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.38D-05 MaxDP=1.49D-03 OVMax= 5.85D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.07378811177087 Delta-E= -0.000063643976 Rises=F Damp=F
DIIS: error= 1.04D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.07378811177087 IErMin= 2 ErrMin= 1.04D-04
ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-07 BMatP= 2.09D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
Coeff-Com: -0.260D-01 0.103D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.260D-01 0.103D+01
Gap= 0.371 Goal= None Shift= 0.000
Gap= 0.371 Goal= None Shift= 0.000
RMSDP=7.90D-06 MaxDP=1.98D-04 DE=-6.36D-05 OVMax= 3.25D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.07378826200968 Delta-E= -0.000000150239 Rises=F Damp=F
DIIS: error= 1.15D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.07378826200968 IErMin= 1 ErrMin= 1.15D-05
ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-09 BMatP= 5.86D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.371 Goal= None Shift= 0.000
Gap= 0.371 Goal= None Shift= 0.000
RMSDP=7.90D-06 MaxDP=1.98D-04 DE=-1.50D-07 OVMax= 4.14D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.07378826534430 Delta-E= -0.000000003335 Rises=F Damp=F
DIIS: error= 1.58D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.07378826534430 IErMin= 2 ErrMin= 1.58D-06
ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 5.86D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.156D+00 0.116D+01
Coeff: -0.156D+00 0.116D+01
Gap= 0.371 Goal= None Shift= 0.000
Gap= 0.371 Goal= None Shift= 0.000
RMSDP=2.74D-07 MaxDP=6.60D-06 DE=-3.33D-09 OVMax= 7.91D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.07378826543960 Delta-E= -0.000000000095 Rises=F Damp=F
DIIS: error= 5.89D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.07378826543960 IErMin= 3 ErrMin= 5.89D-08
ErrMax= 5.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-13 BMatP= 1.30D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.110D-01-0.107D+00 0.110D+01
Coeff: 0.110D-01-0.107D+00 0.110D+01
Gap= 0.371 Goal= None Shift= 0.000
Gap= 0.371 Goal= None Shift= 0.000
RMSDP=1.52D-08 MaxDP=3.39D-07 DE=-9.53D-11 OVMax= 3.30D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.07378826544002 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.82D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.07378826544002 IErMin= 4 ErrMin= 2.82D-09
ErrMax= 2.82D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-16 BMatP= 2.90D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.516D-03 0.592D-02-0.817D-01 0.108D+01
Coeff: -0.516D-03 0.592D-02-0.817D-01 0.108D+01
Gap= 0.371 Goal= None Shift= 0.000
Gap= 0.371 Goal= None Shift= 0.000
RMSDP=3.57D-10 MaxDP=8.68D-09 DE=-4.26D-13 OVMax= 5.98D-09
SCF Done: E(UCAM-B3LYP) = -1.07378826544 A.U. after 6 cycles
NFock= 6 Conv=0.36D-09 -V/T= 2.3421
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.001023004821D-01 PE=-2.696677769553D+00 EE= 4.448034832094D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 09:59:40 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.14730006D+02
**** Warning!!: The largest beta MO coefficient is 0.14730006D+02
Leave Link 801 at Tue Feb 23 09:59:40 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 3.122015423145149
Root 2 : 9.035989025949787
Root 3 : 11.412913398849460
Root 4 : 13.244548706987000
Root 5 : 13.380240878350970
Root 6 : 14.271389472768560
Root 7 : 14.271389472776400
Root 8 : 15.846892181519340
Root 9 : 16.814933053174060
Root 10 : 16.814933053187140
Root 11 : 19.089917926162330
Root 12 : 20.875434817441500
Root 13 : 20.875434817552020
Root 14 : 20.892879960204530
Root 15 : 21.894635248916490
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.002825031289667
Root 2 not converged, maximum delta is 0.003621718341607
Root 3 not converged, maximum delta is 0.002186715138969
Root 4 not converged, maximum delta is 0.002023901009066
Root 5 not converged, maximum delta is 0.002781895945801
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.002047986877121
Root 9 not converged, maximum delta is 0.003773279310554
Root 10 not converged, maximum delta is 0.003773279310555
Root 11 not converged, maximum delta is 0.002713772730950
Root 12 not converged, maximum delta is 0.155676495913003
Root 13 not converged, maximum delta is 0.155676503826386
Root 14 not converged, maximum delta is 0.004749536705429
Root 15 not converged, maximum delta is 0.001497215621415
Excitation Energies [eV] at current iteration:
Root 1 : 3.120494798557166 Change is -0.001520624587983
Root 2 : 9.034795434318541 Change is -0.001193591631246
Root 3 : 11.411633120556100 Change is -0.001280278293360
Root 4 : 13.243582776113500 Change is -0.000965930873498
Root 5 : 13.379660089493210 Change is -0.000580788857763
Root 6 : 14.271089631387250 Change is -0.000299841381318
Root 7 : 14.271089631395100 Change is -0.000299841381300
Root 8 : 15.846265720287420 Change is -0.000626461231922
Root 9 : 16.814640073443960 Change is -0.000292979730101
Root 10 : 16.814640073457090 Change is -0.000292979730046
Root 11 : 19.086183678517990 Change is -0.003734247644340
Root 12 : 20.874728428749040 Change is -0.000706388692465
Root 13 : 20.874728428758780 Change is -0.000706388793236
Root 14 : 20.887511648479070 Change is -0.005368311725460
Root 15 : 21.893917711100790 Change is -0.000717537815708
Iteration 3 Dimension 43 NMult 30 NNew 13
CISAX will form 13 AO SS matrices at one time.
NMat= 13 NSing= 13 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001198804957692
Root 7 not converged, maximum delta is 0.001198804957692
Root 8 has converged.
Root 9 not converged, maximum delta is 0.002503879085974
Root 10 not converged, maximum delta is 0.002503879085975
Root 11 has converged.
Root 12 not converged, maximum delta is 0.011900677912143
Root 13 not converged, maximum delta is 0.011900677964469
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.120489104696861 Change is -0.000005693860305
Root 2 : 9.034795029327148 Change is -0.000000404991393
Root 3 : 11.411627057376100 Change is -0.000006063179998
Root 4 : 13.243581947374240 Change is -0.000000828739265
Root 5 : 13.379656647774430 Change is -0.000003441718780
Root 6 : 14.271089627169210 Change is -0.000000004218037
Root 7 : 14.271089627177060 Change is -0.000000004218043
Root 8 : 15.846258980413100 Change is -0.000006739874320
Root 9 : 16.814639679848240 Change is -0.000000393595722
Root 10 : 16.814639679861390 Change is -0.000000393595698
Root 11 : 19.086153180319850 Change is -0.000030498198143
Root 12 : 20.874727574176160 Change is -0.000000854572874
Root 13 : 20.874727574186040 Change is -0.000000854572741
Root 14 : 20.887504914611230 Change is -0.000006733867839
Root 15 : 21.893916472465510 Change is -0.000001238635281
Iteration 4 Dimension 47 NMult 43 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001754605980597
Root 7 not converged, maximum delta is 0.001754605980590
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.003494684850342
Root 13 not converged, maximum delta is 0.003494684830450
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.120489104696861 Change is 0.000000000000000
Root 2 : 9.034795029327100 Change is -0.000000000000048
Root 3 : 11.411627057376090 Change is -0.000000000000012
Root 4 : 13.243581947374240 Change is 0.000000000000000
Root 5 : 13.379656647774430 Change is 0.000000000000006
Root 6 : 14.271089417176930 Change is -0.000000209992283
Root 7 : 14.271089417184790 Change is -0.000000209992265
Root 8 : 15.846258980413140 Change is 0.000000000000036
Root 9 : 16.814639679834540 Change is -0.000000000013698
Root 10 : 16.814639679847630 Change is -0.000000000013758
Root 11 : 19.086153180319940 Change is 0.000000000000085
Root 12 : 20.874727572479710 Change is -0.000000001696458
Root 13 : 20.874727572489480 Change is -0.000000001696567
Root 14 : 20.887504914611210 Change is -0.000000000000018
Root 15 : 21.893916472465250 Change is -0.000000000000260
Convergence on energies, max DE= 2.10D-07.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0285 4.1149 0.9108
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.6247 0.3903 0.1515
9 1.2954 -0.5047 0.0000 1.9329 0.7963
10 0.5047 1.2954 0.0000 1.9329 0.7963
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4203 0.1767 0.3548
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1288 0.0166 0.0190
9 -0.6139 0.2392 0.0000 0.4341 0.4683
10 -0.2392 -0.6139 0.0000 0.4341 0.4683
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.3164 -0.8121 0.0000
10 0.8121 -0.3164 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.0891 -0.5258 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1120 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8324 -0.8324 -0.6564 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.3406 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.8121 0.3164
10 0.0000 0.0000 0.0000 0.0000 -0.3164 -0.8121
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.3227 0.3227 -1.9787 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.3166 0.2231
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
9 289.8232 -289.8232 0.0000 0.0000
10 -289.8232 289.8232 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8527 0.8527 0.5684
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0804 0.0804 0.0536
9 -0.7953 -0.1207 0.0000 0.9160 0.6106
10 -0.1207 -0.7953 0.0000 0.9160 0.6106
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 3.1205 eV 397.32 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.69106
1A -> 4A -0.14599
1B -> 2B -0.69106
1B -> 4B 0.14599
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.959112395933
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 9.0348 eV 137.23 nm f=0.9108 <S**2>=0.000
1A -> 2A 0.68463
1A -> 4A 0.17410
1B -> 2B 0.68463
1B -> 4B 0.17410
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.4116 eV 108.65 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70515
1B -> 3B -0.70515
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.2436 eV 93.62 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70620
1B -> 3B 0.70620
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.3797 eV 92.67 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.14830
1A -> 4A -0.68907
1B -> 2B 0.14830
1B -> 4B 0.68907
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.2711 eV 86.88 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.12835
1A -> 6A -0.69473
1B -> 5B 0.69473
1B -> 6B 0.12834
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.2711 eV 86.88 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.69473
1A -> 6A 0.12835
1B -> 5B -0.12834
1B -> 6B 0.69473
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.8463 eV 78.24 nm f=0.1515 <S**2>=0.000
1A -> 2A 0.17319
1A -> 4A -0.68517
1B -> 2B 0.17319
1B -> 4B -0.68517
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.8146 eV 73.74 nm f=0.7963 <S**2>=0.000
1A -> 6A 0.70613
1B -> 5B 0.70613
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.8146 eV 73.74 nm f=0.7963 <S**2>=0.000
1A -> 5A 0.70613
1B -> 6B 0.70613
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 19.0862 eV 64.96 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70477
1B -> 7B 0.70477
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 20.8747 eV 59.39 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.68697
1A -> 9A -0.16515
1B -> 8B 0.68697
1B -> 9B 0.16515
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 20.8747 eV 59.39 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.16515
1A -> 9A -0.68697
1B -> 8B -0.16515
1B -> 9B 0.68697
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 20.8875 eV 59.36 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70579
1B -> 7B -0.70579
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 21.8939 eV 56.63 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.69070
1A -> 9A -0.15122
1B -> 8B -0.69070
1B -> 9B -0.15122
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 09:59:49 2021, MaxMem= 33554432 cpu: 8.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 19 2.740103
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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 1.450000( 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
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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 0.3649497990 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 8.19D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 09:59:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 09:59:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.837213051648189
Leave Link 401 at Tue Feb 23 09:59:50 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338470.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.06516530237606
DIIS: error= 2.55D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.06516530237606 IErMin= 1 ErrMin= 2.55D-03
ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.78D-04
IDIUse=3 WtCom= 9.74D-01 WtEn= 2.55D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.605 Goal= None Shift= 0.000
Gap= 1.605 Goal= None Shift= 0.000
GapD= 1.605 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.12D-05 MaxDP=1.48D-03 OVMax= 5.51D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.06522104585703 Delta-E= -0.000055743481 Rises=F Damp=F
DIIS: error= 8.80D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.06522104585703 IErMin= 2 ErrMin= 8.80D-05
ErrMax= 8.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 1.78D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.285D-01 0.103D+01
Coeff: -0.285D-01 0.103D+01
Gap= 0.358 Goal= None Shift= 0.000
Gap= 0.358 Goal= None Shift= 0.000
RMSDP=7.96D-06 MaxDP=1.98D-04 DE=-5.57D-05 OVMax= 3.25D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.06522098783228 Delta-E= 0.000000058025 Rises=F Damp=F
DIIS: error= 1.03D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.06522098783228 IErMin= 1 ErrMin= 1.03D-05
ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 5.02D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.358 Goal= None Shift= 0.000
Gap= 0.358 Goal= None Shift= 0.000
RMSDP=7.96D-06 MaxDP=1.98D-04 DE= 5.80D-08 OVMax= 4.00D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.06522099087146 Delta-E= -0.000000003039 Rises=F Damp=F
DIIS: error= 1.44D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.06522099087146 IErMin= 2 ErrMin= 1.44D-06
ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 5.02D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.166D+00 0.117D+01
Coeff: -0.166D+00 0.117D+01
Gap= 0.358 Goal= None Shift= 0.000
Gap= 0.358 Goal= None Shift= 0.000
RMSDP=2.74D-07 MaxDP=6.60D-06 DE=-3.04D-09 OVMax= 7.72D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.06522099095996 Delta-E= -0.000000000089 Rises=F Damp=F
DIIS: error= 4.89D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.06522099095996 IErMin= 3 ErrMin= 4.89D-08
ErrMax= 4.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 1.18D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.126D-01-0.108D+00 0.110D+01
Coeff: 0.126D-01-0.108D+00 0.110D+01
Gap= 0.358 Goal= None Shift= 0.000
Gap= 0.358 Goal= None Shift= 0.000
RMSDP=1.26D-08 MaxDP=2.78D-07 DE=-8.85D-11 OVMax= 2.56D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.06522099096028 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.27D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.06522099096028 IErMin= 4 ErrMin= 2.27D-09
ErrMax= 2.27D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-16 BMatP= 1.95D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.522D-03 0.513D-02-0.737D-01 0.107D+01
Coeff: -0.522D-03 0.513D-02-0.737D-01 0.107D+01
Gap= 0.358 Goal= None Shift= 0.000
Gap= 0.358 Goal= None Shift= 0.000
RMSDP=2.75D-10 MaxDP=6.85D-09 DE=-3.18D-13 OVMax= 4.62D-09
SCF Done: E(UCAM-B3LYP) = -1.06522099096 A.U. after 6 cycles
NFock= 6 Conv=0.27D-09 -V/T= 2.3481
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.901785211681D-01 PE=-2.656108772682D+00 EE= 4.357594615258D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.13981952D+02
**** Warning!!: The largest beta MO coefficient is 0.13981952D+02
Leave Link 801 at Tue Feb 23 09:59:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 12 was old state 14
New state 14 was old state 12
Excitation Energies [eV] at current iteration:
Root 1 : 2.741372900794510
Root 2 : 8.849983586983914
Root 3 : 11.344900919165620
Root 4 : 13.157814825980370
Root 5 : 13.184678143847050
Root 6 : 14.181403574358150
Root 7 : 14.181403574365190
Root 8 : 15.579513013972070
Root 9 : 16.689817384644050
Root 10 : 16.689817384653680
Root 11 : 18.649623396747980
Root 12 : 20.506623597668050
Root 13 : 20.565141344353360
Root 14 : 20.565141344507310
Root 15 : 21.605705010041790
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 496803 trying DSYEV.
Root 1 not converged, maximum delta is 0.002581943957028
Root 2 not converged, maximum delta is 0.003442032978020
Root 3 not converged, maximum delta is 0.002029270063283
Root 4 not converged, maximum delta is 0.001818320827850
Root 5 not converged, maximum delta is 0.002928453494757
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001710843658006
Root 9 not converged, maximum delta is 0.001566538577060
Root 10 not converged, maximum delta is 0.001566538577062
Root 11 not converged, maximum delta is 0.002593749962001
Root 12 not converged, maximum delta is 0.004159402436086
Root 13 not converged, maximum delta is 0.091025431437263
Root 14 not converged, maximum delta is 0.091017685384077
Root 15 not converged, maximum delta is 0.001323583257252
Excitation Energies [eV] at current iteration:
Root 1 : 2.740004955987872 Change is -0.001367944806638
Root 2 : 8.848881552684061 Change is -0.001102034299852
Root 3 : 11.343753506518490 Change is -0.001147412647133
Root 4 : 13.156977691116040 Change is -0.000837134864331
Root 5 : 13.184085774334270 Change is -0.000592369512781
Root 6 : 14.181079876698990 Change is -0.000323697659162
Root 7 : 14.181079876706010 Change is -0.000323697659183
Root 8 : 15.579097186949080 Change is -0.000415827022988
Root 9 : 16.689321995879930 Change is -0.000495388764121
Root 10 : 16.689321995889560 Change is -0.000495388764121
Root 11 : 18.646681280649060 Change is -0.002942116098916
Root 12 : 20.502433082887850 Change is -0.004190514780193
Root 13 : 20.564464251572910 Change is -0.000677092780443
Root 14 : 20.564464251627380 Change is -0.000677092879927
Root 15 : 21.605080543397300 Change is -0.000624466644492
Iteration 3 Dimension 43 NMult 30 NNew 13
CISAX will form 13 AO SS matrices at one time.
NMat= 13 NSing= 13 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001153182979768
Root 7 not converged, maximum delta is 0.001153182979775
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.347392782314007
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.347392781351619
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.740000324318564 Change is -0.000004631669308
Root 2 : 8.848881106128289 Change is -0.000000446555773
Root 3 : 11.343747839987260 Change is -0.000005666531223
Root 4 : 13.156976899847370 Change is -0.000000791268667
Root 5 : 13.184082697670310 Change is -0.000003076663957
Root 6 : 14.181079875280310 Change is -0.000000001418686
Root 7 : 14.181079875287330 Change is -0.000000001418677
Root 8 : 15.579092926646460 Change is -0.000004260302623
Root 9 : 16.689321567233310 Change is -0.000000428646626
Root 10 : 16.689321567242880 Change is -0.000000428646680
Root 11 : 18.646648651350920 Change is -0.000032629298150
Root 12 : 20.502426137747810 Change is -0.000006945140036
Root 13 : 20.564463359525700 Change is -0.000000892101684
Root 14 : 20.564463359537570 Change is -0.000000892035341
Root 15 : 21.605079409226320 Change is -0.000001134170978
Iteration 4 Dimension 47 NMult 43 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.740000324318558 Change is -0.000000000000006
Root 2 : 8.848881106128312 Change is 0.000000000000024
Root 3 : 11.343747839987260 Change is 0.000000000000000
Root 4 : 13.156976899847390 Change is 0.000000000000012
Root 5 : 13.184082697670340 Change is 0.000000000000030
Root 6 : 14.181079753693780 Change is -0.000000121586529
Root 7 : 14.181079753700790 Change is -0.000000121586547
Root 8 : 15.579092926646420 Change is -0.000000000000042
Root 9 : 16.689321567232020 Change is -0.000000000001287
Root 10 : 16.689321567241600 Change is -0.000000000001275
Root 11 : 18.646648651350910 Change is -0.000000000000006
Root 12 : 20.502426137747830 Change is 0.000000000000012
Root 13 : 20.564463357963480 Change is -0.000000001562214
Root 14 : 20.564463357975650 Change is -0.000000001561924
Root 15 : 21.605079409225830 Change is -0.000000000000489
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.66D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0899 4.3676 0.9469
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.6084 0.3702 0.1413
9 1.2628 -0.6012 0.0000 1.9560 0.7998
10 0.6012 1.2628 0.0000 1.9560 0.7998
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4115 0.1693 0.3471
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1072 0.0115 0.0134
9 -0.5917 0.2817 0.0000 0.4294 0.4667
10 -0.2817 -0.5917 0.0000 0.4294 0.4667
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.3859 -0.8106 0.0000
10 0.8106 -0.3859 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.0945 -0.5578 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1275 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8399 -0.8399 -0.6603 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.2938 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.8106 0.3859
10 0.0000 0.0000 0.0000 0.0000 -0.3859 -0.8106
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.3114 0.3114 -2.0075 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.3275 0.2249
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
9 344.6078 -344.6077 0.0000 0.0000
10 -344.6077 344.6078 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8599 0.8599 0.5733
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0652 0.0652 0.0435
9 -0.7471 -0.1693 0.0000 0.9165 0.6110
10 -0.1693 -0.7471 0.0000 0.9165 0.6110
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 2.7400 eV 452.50 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.69222
1A -> 4A -0.14054
1B -> 2B -0.69222
1B -> 4B 0.14054
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.964527827453
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 8.8489 eV 140.11 nm f=0.9469 <S**2>=0.000
1A -> 2A 0.68373
1A -> 4A 0.17764
1B -> 2B 0.68373
1B -> 4B 0.17764
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.3437 eV 109.30 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70521
1B -> 3B -0.70521
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.1570 eV 94.23 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70617
1B -> 3B 0.70617
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.1841 eV 94.04 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.14278
1A -> 4A -0.69029
1B -> 2B 0.14278
1B -> 4B 0.69029
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.1811 eV 87.43 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70613
1B -> 6B 0.70613
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1811 eV 87.43 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70613
1B -> 5B 0.70613
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.5791 eV 79.58 nm f=0.1413 <S**2>=0.000
1A -> 2A 0.17679
1A -> 4A -0.68429
1B -> 2B 0.17679
1B -> 4B -0.68429
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.6893 eV 74.29 nm f=0.7998 <S**2>=0.000
1A -> 5A 0.69110
1A -> 6A -0.14949
1B -> 5B -0.14949
1B -> 6B 0.69110
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.6893 eV 74.29 nm f=0.7998 <S**2>=0.000
1A -> 5A 0.14949
1A -> 6A 0.69110
1B -> 5B 0.69110
1B -> 6B 0.14949
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 18.6466 eV 66.49 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70476
1B -> 7B 0.70476
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 20.5024 eV 60.47 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70582
1B -> 7B -0.70582
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 20.5645 eV 60.29 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.15462
1A -> 9A -0.68942
1B -> 8B 0.15462
1B -> 9B 0.68942
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 20.5645 eV 60.29 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.68942
1A -> 9A 0.15462
1B -> 8B 0.68942
1B -> 9B -0.15462
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 21.6051 eV 57.39 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.29928
1A -> 9A -0.64060
1B -> 8B -0.29928
1B -> 9B -0.64060
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 20 2.834589
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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 1.500000( 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
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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 0.3527848057 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 9.05D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:00:00 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:00:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.831488431700384
Leave Link 401 at Tue Feb 23 10:00:01 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338470.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.05683085393285
DIIS: error= 2.40D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.05683085393285 IErMin= 1 ErrMin= 2.40D-03
ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 1.51D-04
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.599 Goal= None Shift= 0.000
Gap= 1.599 Goal= None Shift= 0.000
GapD= 1.599 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.86D-05 MaxDP=1.46D-03 OVMax= 5.19D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.05687973339182 Delta-E= -0.000048879459 Rises=F Damp=F
DIIS: error= 8.88D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.05687973339182 IErMin= 2 ErrMin= 8.88D-05
ErrMax= 8.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-07 BMatP= 1.51D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.308D-01 0.103D+01
Coeff: -0.308D-01 0.103D+01
Gap= 0.345 Goal= None Shift= 0.000
Gap= 0.345 Goal= None Shift= 0.000
RMSDP=7.97D-06 MaxDP=1.97D-04 DE=-4.89D-05 OVMax= 3.23D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.05688007766985 Delta-E= -0.000000344278 Rises=F Damp=F
DIIS: error= 9.43D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.05688007766985 IErMin= 1 ErrMin= 9.43D-06
ErrMax= 9.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-09 BMatP= 4.16D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.345 Goal= None Shift= 0.000
Gap= 0.345 Goal= None Shift= 0.000
RMSDP=7.97D-06 MaxDP=1.97D-04 DE=-3.44D-07 OVMax= 3.84D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.05688008041761 Delta-E= -0.000000002748 Rises=F Damp=F
DIIS: error= 1.31D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.05688008041761 IErMin= 2 ErrMin= 1.31D-06
ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 4.16D-09
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= 0.345 Goal= None Shift= 0.000
Gap= 0.345 Goal= None Shift= 0.000
RMSDP=2.76D-07 MaxDP=6.59D-06 DE=-2.75D-09 OVMax= 7.56D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.05688008049964 Delta-E= -0.000000000082 Rises=F Damp=F
DIIS: error= 3.77D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.05688008049964 IErMin= 3 ErrMin= 3.77D-08
ErrMax= 3.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-14 BMatP= 1.07D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.183D-01-0.128D+00 0.111D+01
Coeff: 0.183D-01-0.128D+00 0.111D+01
Gap= 0.345 Goal= None Shift= 0.000
Gap= 0.345 Goal= None Shift= 0.000
RMSDP=8.33D-09 MaxDP=1.84D-07 DE=-8.20D-11 OVMax= 1.51D-07
SCF Done: E(UCAM-B3LYP) = -1.05688008050 A.U. after 5 cycles
NFock= 5 Conv=0.83D-08 -V/T= 2.3524
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.814778958604D-01 PE=-2.618250176477D+00 EE= 4.271073943906D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.13309483D+02
**** Warning!!: The largest beta MO coefficient is 0.13309483D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 4 was old state 5
New state 5 was old state 4
Excitation Energies [eV] at current iteration:
Root 1 : 2.382621208204444
Root 2 : 8.675114867074289
Root 3 : 11.281868536558140
Root 4 : 13.003837778686560
Root 5 : 13.075829268819520
Root 6 : 14.102817498859800
Root 7 : 14.102817498868800
Root 8 : 15.332600882287870
Root 9 : 16.574772586314160
Root 10 : 16.574772586325060
Root 11 : 18.226114674348350
Root 12 : 20.137182956879850
Root 13 : 20.266670521217610
Root 14 : 20.266670521233730
Root 15 : 21.327692560080670
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.002364421463440
Root 2 not converged, maximum delta is 0.003255050850472
Root 3 not converged, maximum delta is 0.001874562088566
Root 4 not converged, maximum delta is 0.003006427924031
Root 5 not converged, maximum delta is 0.001778902969356
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001470556653221
Root 9 not converged, maximum delta is 0.001153656653713
Root 10 not converged, maximum delta is 0.001153656653806
Root 11 not converged, maximum delta is 0.002622071078896
Root 12 not converged, maximum delta is 0.003724008824471
Root 13 not converged, maximum delta is 0.155383557409909
Root 14 not converged, maximum delta is 0.155383559969975
Root 15 not converged, maximum delta is 0.001279860866510
Excitation Energies [eV] at current iteration:
Root 1 : 2.381378596768184 Change is -0.001242611436260
Root 2 : 8.674125689248566 Change is -0.000989177825722
Root 3 : 11.281041944948370 Change is -0.000826591609765
Root 4 : 13.003038699068320 Change is -0.000799079618239
Root 5 : 13.075121624593490 Change is -0.000707644226032
Root 6 : 14.102505537583220 Change is -0.000311961276573
Root 7 : 14.102505537592230 Change is -0.000311961276567
Root 8 : 15.332190971124760 Change is -0.000409911163109
Root 9 : 16.574361647841510 Change is -0.000410938472655
Root 10 : 16.574361647852410 Change is -0.000410938472661
Root 11 : 18.223637875829180 Change is -0.002476798519167
Root 12 : 20.133593298058030 Change is -0.003589658821816
Root 13 : 20.265993486361210 Change is -0.000677034856404
Root 14 : 20.265993486370630 Change is -0.000677034863099
Root 15 : 21.327103354624350 Change is -0.000589205456319
Iteration 3 Dimension 43 NMult 30 NNew 13
CISAX will form 13 AO SS matrices at one time.
NMat= 13 NSing= 13 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.004345281480474
Root 14 not converged, maximum delta is 0.004345281489320
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.381375295811845 Change is -0.000003300956338
Root 2 : 8.674125069144919 Change is -0.000000620103648
Root 3 : 11.281037760228570 Change is -0.000004184719798
Root 4 : 13.003035797118740 Change is -0.000002901949577
Root 5 : 13.075120877888230 Change is -0.000000746705256
Root 6 : 14.102505537580430 Change is -0.000000000002791
Root 7 : 14.102505537589410 Change is -0.000000000002822
Root 8 : 15.332187262878030 Change is -0.000003708246730
Root 9 : 16.574361105464090 Change is -0.000000542377425
Root 10 : 16.574361105474990 Change is -0.000000542377413
Root 11 : 18.223607622083430 Change is -0.000030253745753
Root 12 : 20.133586710574520 Change is -0.000006587483512
Root 13 : 20.265992577920720 Change is -0.000000908440488
Root 14 : 20.265992577930270 Change is -0.000000908440361
Root 15 : 21.327102276700420 Change is -0.000001077923932
Iteration 4 Dimension 45 NMult 43 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001145319112003
Root 7 not converged, maximum delta is 0.001145319112001
Root 8 has converged.
Root 9 not converged, maximum delta is 0.001381075967275
Root 10 not converged, maximum delta is 0.001381075967273
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.001338039127605
Root 14 not converged, maximum delta is 0.001338039105264
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.381375295811761 Change is -0.000000000000085
Root 2 : 8.674125069144889 Change is -0.000000000000030
Root 3 : 11.281037760228550 Change is -0.000000000000024
Root 4 : 13.003035797118720 Change is -0.000000000000024
Root 5 : 13.075120877888200 Change is -0.000000000000030
Root 6 : 14.102505537580370 Change is -0.000000000000060
Root 7 : 14.102505537589380 Change is -0.000000000000030
Root 8 : 15.332187262878060 Change is 0.000000000000030
Root 9 : 16.574361105464050 Change is -0.000000000000036
Root 10 : 16.574361105474970 Change is -0.000000000000024
Root 11 : 18.223607622083460 Change is 0.000000000000024
Root 12 : 20.133586710574530 Change is 0.000000000000012
Root 13 : 20.265992576480540 Change is -0.000000001440187
Root 14 : 20.265992576489910 Change is -0.000000001440356
Root 15 : 21.327102276700320 Change is -0.000000000000091
Convergence on energies, max DE= 1.44D-09.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.1509 4.6266 0.9832
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.5929 0.3515 0.1320
9 1.3403 -0.4254 0.0000 1.9774 0.8030
10 0.4254 1.3403 0.0000 1.9774 0.8030
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4023 0.1618 0.3385
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0869 0.0075 0.0089
9 -0.6213 0.1972 0.0000 0.4249 0.4651
10 -0.1972 -0.6213 0.0000 0.4249 0.4651
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.2795 -0.8806 0.0000
10 0.8806 -0.2795 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1000 -0.5902 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1403 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8468 -0.8468 -0.6640 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.2462 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.8806 0.2795
10 0.0000 0.0000 0.0000 0.0000 -0.2795 -0.8806
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.2995 0.2995 -2.0361 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.3385 0.2268
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
9 264.8740 -264.8741 0.0000 0.0000
10 -264.8741 264.8740 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8653 0.8653 0.5769
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0515 0.0515 0.0343
9 -0.8328 -0.0839 0.0000 0.9166 0.6111
10 -0.0839 -0.8328 0.0000 0.9166 0.6111
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 2.3814 eV 520.64 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.69328
1A -> 4A -0.13539
1B -> 2B -0.69328
1B -> 4B 0.13539
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.969366144861
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 8.6741 eV 142.94 nm f=0.9832 <S**2>=0.000
1A -> 2A 0.68295
1A -> 4A 0.18063
1B -> 2B 0.68295
1B -> 4B 0.18063
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.2810 eV 109.90 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70527
1B -> 3B -0.70527
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 13.0030 eV 95.35 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.13756
1A -> 4A -0.69140
1B -> 2B 0.13756
1B -> 4B 0.69140
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 13.0751 eV 94.82 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70615
1B -> 3B 0.70615
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.1025 eV 87.92 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.46924
1A -> 6A 0.52822
1B -> 5B -0.52822
1B -> 6B 0.46924
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1025 eV 87.92 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.52822
1A -> 6A -0.46924
1B -> 5B 0.46924
1B -> 6B 0.52822
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.3322 eV 80.87 nm f=0.1320 <S**2>=0.000
1A -> 2A 0.17983
1A -> 4A -0.68352
1B -> 2B 0.17983
1B -> 4B -0.68352
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.5744 eV 74.80 nm f=0.8030 <S**2>=0.000
1A -> 5A 0.41466
1A -> 6A -0.57274
1B -> 5B -0.57273
1B -> 6B 0.41467
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.5744 eV 74.80 nm f=0.8030 <S**2>=0.000
1A -> 5A 0.57274
1A -> 6A 0.41466
1B -> 5B 0.41467
1B -> 6B 0.57273
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 18.2236 eV 68.03 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70476
1B -> 7B 0.70476
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 20.1336 eV 61.58 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70585
1B -> 7B -0.70585
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 20.2660 eV 61.18 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.68655
1A -> 9A 0.16693
1B -> 8B 0.68655
1B -> 9B -0.16693
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 20.2660 eV 61.18 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.16693
1A -> 9A -0.68655
1B -> 8B 0.16693
1B -> 9B 0.68655
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 21.3271 eV 58.13 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.68433
1A -> 9A 0.17788
1B -> 8B -0.68433
1B -> 9B 0.17788
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:00:11 2021, MaxMem= 33554432 cpu: 8.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 21 2.929076
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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 1.550000( 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 Tue Feb 23 10:00:11 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:00:11 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:00:11 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:00:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:00:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.825945088432050
Leave Link 401 at Tue Feb 23 10:00:12 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338470.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.04873730037450
DIIS: error= 2.24D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04873730037450 IErMin= 1 ErrMin= 2.24D-03
ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 1.29D-04
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.602 Goal= None Shift= 0.000
Gap= 1.602 Goal= None Shift= 0.000
GapD= 1.602 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.60D-05 MaxDP=1.44D-03 OVMax= 4.90D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.04878021105833 Delta-E= -0.000042910684 Rises=F Damp=F
DIIS: error= 8.87D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04878021105833 IErMin= 2 ErrMin= 8.87D-05
ErrMax= 8.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-07 BMatP= 1.29D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.329D-01 0.103D+01
Coeff: -0.329D-01 0.103D+01
Gap= 0.332 Goal= None Shift= 0.000
Gap= 0.332 Goal= None Shift= 0.000
RMSDP=7.93D-06 MaxDP=1.95D-04 DE=-4.29D-05 OVMax= 3.21D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.04878102406903 Delta-E= -0.000000813011 Rises=F Damp=F
DIIS: error= 8.88D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04878102406903 IErMin= 1 ErrMin= 8.88D-06
ErrMax= 8.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-09 BMatP= 3.63D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.332 Goal= None Shift= 0.000
Gap= 0.332 Goal= None Shift= 0.000
RMSDP=7.93D-06 MaxDP=1.95D-04 DE=-8.13D-07 OVMax= 3.69D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.04878102657157 Delta-E= -0.000000002503 Rises=F Damp=F
DIIS: error= 1.21D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04878102657157 IErMin= 2 ErrMin= 1.21D-06
ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-11 BMatP= 3.63D-09
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= 0.332 Goal= None Shift= 0.000
Gap= 0.332 Goal= None Shift= 0.000
RMSDP=2.75D-07 MaxDP=6.55D-06 DE=-2.50D-09 OVMax= 7.33D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.04878102664746 Delta-E= -0.000000000076 Rises=F Damp=F
DIIS: error= 3.45D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.04878102664746 IErMin= 3 ErrMin= 3.45D-08
ErrMax= 3.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-14 BMatP= 9.66D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.197D-01-0.131D+00 0.111D+01
Coeff: 0.197D-01-0.131D+00 0.111D+01
Gap= 0.332 Goal= None Shift= 0.000
Gap= 0.332 Goal= None Shift= 0.000
RMSDP=6.32D-09 MaxDP=1.44D-07 DE=-7.59D-11 OVMax= 1.11D-07
SCF Done: E(UCAM-B3LYP) = -1.04878102665 A.U. after 5 cycles
NFock= 5 Conv=0.63D-08 -V/T= 2.3552
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.738892197871D-01 PE=-2.582900717919D+00 EE= 4.188258207808D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:00:13 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12728049D+02
**** Warning!!: The largest beta MO coefficient is 0.12728049D+02
Leave Link 801 at Tue Feb 23 10:00:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : 2.044526889213360
Root 2 : 8.511123488115352
Root 3 : 11.223805995350810
Root 4 : 12.836085284014040
Root 5 : 12.998453207542540
Root 6 : 14.034955432225120
Root 7 : 14.034955432232120
Root 8 : 15.104674906482510
Root 9 : 16.469528685343300
Root 10 : 16.469528685349960
Root 11 : 17.819531221221790
Root 12 : 19.784213239591800
Root 13 : 19.979772889692840
Root 14 : 19.979772889918480
Root 15 : 21.060322073002760
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.002135853617670
Root 2 not converged, maximum delta is 0.003065739119446
Root 3 not converged, maximum delta is 0.001631407507975
Root 4 not converged, maximum delta is 0.003024918608174
Root 5 not converged, maximum delta is 0.001694291126863
Root 6 not converged, maximum delta is 0.001216863284880
Root 7 not converged, maximum delta is 0.001216863284881
Root 8 not converged, maximum delta is 0.001617266339781
Root 9 not converged, maximum delta is 0.001476247844459
Root 10 not converged, maximum delta is 0.001476247844461
Root 11 not converged, maximum delta is 0.002728367529528
Root 12 not converged, maximum delta is 0.003850040012085
Root 13 not converged, maximum delta is 0.014195022347407
Root 14 not converged, maximum delta is 0.014185564499526
Root 15 not converged, maximum delta is 0.001406349736914
Excitation Energies [eV] at current iteration:
Root 1 : 2.043591699965521 Change is -0.000935189247839
Root 2 : 8.510242946322483 Change is -0.000880541792869
Root 3 : 11.222962767850760 Change is -0.000843227500055
Root 4 : 12.835283433589080 Change is -0.000801850424965
Root 5 : 12.997643440466470 Change is -0.000809767076076
Root 6 : 14.034643800638250 Change is -0.000311631586873
Root 7 : 14.034643800645270 Change is -0.000311631586855
Root 8 : 15.104255302898340 Change is -0.000419603584179
Root 9 : 16.469297669552490 Change is -0.000231015790808
Root 10 : 16.469297669559110 Change is -0.000231015790844
Root 11 : 17.817227356104400 Change is -0.002303865117389
Root 12 : 19.780816563358510 Change is -0.003396676233290
Root 13 : 19.979096994730620 Change is -0.000675894962226
Root 14 : 19.979096994817390 Change is -0.000675895101086
Root 15 : 21.059790257376240 Change is -0.000531815626515
Iteration 3 Dimension 45 NMult 30 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001901565605660
Root 7 not converged, maximum delta is 0.001901565605656
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.194423823133656
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.194423823067604
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.043589050597708 Change is -0.000002649367813
Root 2 : 8.510241833968486 Change is -0.000001112353997
Root 3 : 11.222958796618700 Change is -0.000003971232058
Root 4 : 12.835279877190610 Change is -0.000003556398470
Root 5 : 12.997642463054770 Change is -0.000000977411697
Root 6 : 14.034643455696650 Change is -0.000000344941599
Root 7 : 14.034643455703600 Change is -0.000000344941665
Root 8 : 15.104251668737950 Change is -0.000003634160390
Root 9 : 16.469297070431970 Change is -0.000000599120525
Root 10 : 16.469297070438610 Change is -0.000000599120501
Root 11 : 17.817197054837980 Change is -0.000030301266424
Root 12 : 19.780808543849500 Change is -0.000008019509002
Root 13 : 19.979096104349460 Change is -0.000000890467934
Root 14 : 19.979096104357950 Change is -0.000000890372668
Root 15 : 21.059789280215130 Change is -0.000000977161105
Iteration 4 Dimension 47 NMult 45 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001581381507269
Root 7 not converged, maximum delta is 0.001581381507266
Root 8 has converged.
Root 9 not converged, maximum delta is 0.001104298026679
Root 10 not converged, maximum delta is 0.001104298026682
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.002893696483292
Root 14 not converged, maximum delta is 0.002893696249432
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.043589050597672 Change is -0.000000000000036
Root 2 : 8.510241833968450 Change is -0.000000000000036
Root 3 : 11.222958796618740 Change is 0.000000000000042
Root 4 : 12.835279877190620 Change is 0.000000000000012
Root 5 : 12.997642463054750 Change is -0.000000000000018
Root 6 : 14.034643455696600 Change is -0.000000000000048
Root 7 : 14.034643455703570 Change is -0.000000000000036
Root 8 : 15.104251668737930 Change is -0.000000000000012
Root 9 : 16.469297070431900 Change is -0.000000000000073
Root 10 : 16.469297070438580 Change is -0.000000000000036
Root 11 : 17.817197054837920 Change is -0.000000000000054
Root 12 : 19.780808543849510 Change is 0.000000000000006
Root 13 : 19.979096103046680 Change is -0.000000001302776
Root 14 : 19.979096103055720 Change is -0.000000001302232
Root 15 : 21.059789280214640 Change is -0.000000000000489
Convergence on energies, max DE= 1.30D-09.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.2118 4.8920 1.0200
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.5783 0.3344 0.1237
9 1.3335 -0.4679 0.0000 1.9971 0.8058
10 0.4679 1.3335 0.0000 1.9971 0.8058
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3928 0.1543 0.3290
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0677 0.0046 0.0055
9 -0.6120 0.2147 0.0000 0.4206 0.4633
10 -0.2147 -0.6120 0.0000 0.4206 0.4633
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.3145 -0.8962 0.0000
10 0.8962 -0.3145 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1055 -0.6230 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1506 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8529 -0.8529 -0.6677 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1983 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.8962 0.3145
10 0.0000 0.0000 0.0000 0.0000 -0.3145 -0.8962
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.2871 0.2871 -2.0644 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.3495 0.2286
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
9 296.5425 -296.5425 0.0000 0.0000
10 -296.5425 296.5425 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8689 0.8689 0.5792
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0391 0.0391 0.0261
9 -0.8160 -0.1005 0.0000 0.9165 0.6110
10 -0.1005 -0.8160 0.0000 0.9165 0.6110
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 2.0436 eV 606.70 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.69423
1A -> 4A -0.13055
1B -> 2B -0.69423
1B -> 4B 0.13055
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.973680507649
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 8.5102 eV 145.69 nm f=1.0200 <S**2>=0.000
1A -> 2A 0.68228
1A -> 4A 0.18317
1B -> 2B 0.68228
1B -> 4B 0.18317
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.2230 eV 110.47 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70534
1B -> 3B -0.70534
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.8353 eV 96.60 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.13266
1A -> 4A -0.69241
1B -> 2B 0.13266
1B -> 4B 0.69241
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.9976 eV 95.39 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70614
1B -> 3B 0.70614
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.0346 eV 88.34 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.40986
1A -> 6A 0.57555
1B -> 5B 0.40987
1B -> 6B -0.57554
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.0346 eV 88.34 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.57555
1A -> 6A -0.40986
1B -> 5B 0.57554
1B -> 6B 0.40987
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.1043 eV 82.09 nm f=0.1237 <S**2>=0.000
1A -> 2A 0.18241
1A -> 4A -0.68286
1B -> 2B 0.18241
1B -> 4B -0.68286
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.4693 eV 75.28 nm f=0.8058 <S**2>=0.000
1A -> 5A 0.33484
1A -> 6A -0.62279
1B -> 5B 0.33485
1B -> 6B -0.62278
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.4693 eV 75.28 nm f=0.8058 <S**2>=0.000
1A -> 5A 0.62279
1A -> 6A 0.33484
1B -> 5B 0.62278
1B -> 6B 0.33485
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 17.8172 eV 69.59 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70478
1B -> 7B 0.70478
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 19.7808 eV 62.68 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70588
1B -> 7B -0.70588
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 19.9791 eV 62.06 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.27584
1A -> 9A -0.65049
1B -> 8B 0.27584
1B -> 9B 0.65049
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 19.9791 eV 62.06 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.65049
1A -> 9A 0.27584
1B -> 8B 0.65049
1B -> 9B -0.27584
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 21.0598 eV 58.87 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.28900
1A -> 9A -0.64531
1B -> 8B -0.28899
1B -> 9B -0.64531
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(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
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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 0.3307357554 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.07D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:00:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:00:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.820590259222538
Leave Link 401 at Tue Feb 23 10:00:23 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338470.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.04089568160415
DIIS: error= 2.08D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04089568160415 IErMin= 1 ErrMin= 2.08D-03
ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.09D-04
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.614 Goal= None Shift= 0.000
Gap= 1.614 Goal= None Shift= 0.000
GapD= 1.614 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.37D-05 MaxDP=1.41D-03 OVMax= 4.62D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.04093339748590 Delta-E= -0.000037715882 Rises=F Damp=F
DIIS: error= 8.71D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04093339748590 IErMin= 2 ErrMin= 8.71D-05
ErrMax= 8.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 1.09D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.348D-01 0.103D+01
Coeff: -0.348D-01 0.103D+01
Gap= 0.320 Goal= None Shift= 0.000
Gap= 0.320 Goal= None Shift= 0.000
RMSDP=7.87D-06 MaxDP=1.93D-04 DE=-3.77D-05 OVMax= 3.17D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.04093404447150 Delta-E= -0.000000646986 Rises=F Damp=F
DIIS: error= 8.26D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04093404447150 IErMin= 1 ErrMin= 8.26D-06
ErrMax= 8.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 3.29D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.320 Goal= None Shift= 0.000
Gap= 0.320 Goal= None Shift= 0.000
RMSDP=7.87D-06 MaxDP=1.93D-04 DE=-6.47D-07 OVMax= 3.57D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.04093404677027 Delta-E= -0.000000002299 Rises=F Damp=F
DIIS: error= 1.12D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04093404677027 IErMin= 2 ErrMin= 1.12D-06
ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-11 BMatP= 3.29D-09
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= 0.320 Goal= None Shift= 0.000
Gap= 0.320 Goal= None Shift= 0.000
RMSDP=2.72D-07 MaxDP=6.49D-06 DE=-2.30D-09 OVMax= 7.06D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.04093404684037 Delta-E= -0.000000000070 Rises=F Damp=F
DIIS: error= 3.56D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.04093404684037 IErMin= 3 ErrMin= 3.56D-08
ErrMax= 3.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-14 BMatP= 8.75D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.189D-01-0.126D+00 0.111D+01
Coeff: 0.189D-01-0.126D+00 0.111D+01
Gap= 0.320 Goal= None Shift= 0.000
Gap= 0.320 Goal= None Shift= 0.000
RMSDP=5.75D-09 MaxDP=1.35D-07 DE=-7.01D-11 OVMax= 1.06D-07
SCF Done: E(UCAM-B3LYP) = -1.04093404684 A.U. after 5 cycles
NFock= 5 Conv=0.58D-08 -V/T= 2.3566
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.673114058913D-01 PE=-2.549876457350D+00 EE= 4.108952492498D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12569637D+02
**** Warning!!: The largest beta MO coefficient is 0.12569637D+02
Leave Link 801 at Tue Feb 23 10:00:24 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 1.726323683089212
Root 2 : 8.357685432851959
Root 3 : 11.169879498782930
Root 4 : 12.680352095705610
Root 5 : 12.925033566473740
Root 6 : 13.977152137896260
Root 7 : 13.977152137903690
Root 8 : 14.894436380307490
Root 9 : 16.374007153012330
Root 10 : 16.374007153022480
Root 11 : 17.428578072908240
Root 12 : 19.445023408129150
Root 13 : 19.704227292725090
Root 14 : 19.704227292764910
Root 15 : 20.803399292594930
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001942190316751
Root 2 not converged, maximum delta is 0.002894007405394
Root 3 not converged, maximum delta is 0.001430012476452
Root 4 not converged, maximum delta is 0.003082901558673
Root 5 not converged, maximum delta is 0.001581447327888
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001731963791203
Root 9 not converged, maximum delta is 0.002307881567028
Root 10 not converged, maximum delta is 0.002307881567030
Root 11 not converged, maximum delta is 0.002802321189716
Root 12 not converged, maximum delta is 0.003968265909214
Root 13 not converged, maximum delta is 0.333346278889437
Root 14 not converged, maximum delta is 0.333345012534487
Root 15 not converged, maximum delta is 0.001338872581382
Excitation Energies [eV] at current iteration:
Root 1 : 1.725583987163349 Change is -0.000739695925863
Root 2 : 8.356908321879239 Change is -0.000777110972719
Root 3 : 11.169014052074020 Change is -0.000865446708908
Root 4 : 12.679702876589320 Change is -0.000649219116289
Root 5 : 12.924253017382510 Change is -0.000780549091223
Root 6 : 13.976859983450310 Change is -0.000292154445955
Root 7 : 13.976859983457740 Change is -0.000292154445949
Root 8 : 14.894010675000320 Change is -0.000425705307175
Root 9 : 16.373756081014950 Change is -0.000251071997375
Root 10 : 16.373756081025110 Change is -0.000251071997375
Root 11 : 17.425890985554770 Change is -0.002687087353471
Root 12 : 19.441546229490940 Change is -0.003477178638205
Root 13 : 19.703588890763330 Change is -0.000638401961751
Root 14 : 19.703588890771150 Change is -0.000638401993757
Root 15 : 20.802992908668540 Change is -0.000406383926392
Iteration 3 Dimension 43 NMult 30 NNew 13
CISAX will form 13 AO SS matrices at one time.
NMat= 13 NSing= 13 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.725581862640432 Change is -0.000002124522916
Root 2 : 8.356905928691811 Change is -0.000002393187428
Root 3 : 11.169010152432470 Change is -0.000003899641551
Root 4 : 12.679700073336690 Change is -0.000002803252630
Root 5 : 12.924252047050100 Change is -0.000000970332410
Root 6 : 13.976859983432170 Change is -0.000000000018132
Root 7 : 13.976859983439600 Change is -0.000000000018139
Root 8 : 14.894007052688640 Change is -0.000003622311679
Root 9 : 16.373755409654740 Change is -0.000000671360205
Root 10 : 16.373755409664930 Change is -0.000000671360181
Root 11 : 17.425854187668910 Change is -0.000036797885858
Root 12 : 19.441538978274740 Change is -0.000007251216203
Root 13 : 19.703588003705270 Change is -0.000000887058058
Root 14 : 19.703588003713140 Change is -0.000000887058016
Root 15 : 20.802992270893440 Change is -0.000000637775103
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.2724 5.1638 1.0572
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.5647 0.3189 0.1164
9 1.1200 -0.8723 0.0000 2.0151 0.8084
10 0.8723 1.1200 0.0000 2.0151 0.8084
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3832 0.1468 0.3188
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0497 0.0025 0.0030
9 -0.5092 0.3966 0.0000 0.4165 0.4614
10 -0.3966 -0.5092 0.0000 0.4165 0.4614
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.5995 -0.7697 0.0000
10 0.7697 -0.5995 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1111 -0.6560 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1586 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8584 -0.8584 -0.6714 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1502 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.7697 0.5995
10 0.0000 0.0000 0.0000 0.0000 -0.5995 -0.7697
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.2744 0.2744 -2.0924 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.3606 0.2305
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
9 474.8021 -474.8021 0.0000 0.0000
10 -474.8021 474.8021 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8708 0.8708 0.5805
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0281 0.0281 0.0187
9 -0.5702 -0.3459 0.0000 0.9161 0.6108
10 -0.3459 -0.5702 0.0000 0.9161 0.6108
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 1.7256 eV 718.51 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.69510
1A -> 4A -0.12604
1B -> 2B -0.69510
1B -> 4B 0.12604
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.977520077471
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 8.3569 eV 148.36 nm f=1.0572 <S**2>=0.000
1A -> 2A 0.68171
1A -> 4A 0.18533
1B -> 2B 0.68171
1B -> 4B 0.18533
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.1690 eV 111.01 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70540
1B -> 3B -0.70540
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.6797 eV 97.78 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.12808
1A -> 4A -0.69331
1B -> 2B 0.12808
1B -> 4B 0.69331
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.9243 eV 95.93 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70612
1B -> 3B 0.70612
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.9769 eV 88.71 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.44993
1A -> 6A -0.54483
1B -> 5B -0.48391
1B -> 6B 0.51489
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9769 eV 88.71 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.54483
1A -> 6A -0.44993
1B -> 5B 0.51489
1B -> 6B 0.48391
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.8940 eV 83.24 nm f=0.1164 <S**2>=0.000
1A -> 2A 0.18461
1A -> 4A -0.68229
1B -> 2B 0.18461
1B -> 4B -0.68229
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.3738 eV 75.72 nm f=0.8084 <S**2>=0.000
1A -> 5A -0.60548
1A -> 6A 0.36521
1B -> 5B -0.62763
1B -> 6B 0.32568
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.3738 eV 75.72 nm f=0.8084 <S**2>=0.000
1A -> 5A 0.36521
1A -> 6A 0.60548
1B -> 5B 0.32568
1B -> 6B 0.62763
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 17.4259 eV 71.15 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70482
1B -> 7B 0.70482
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 19.4415 eV 63.77 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70590
1B -> 7B -0.70590
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 19.7036 eV 62.92 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.54909
1A -> 9A 0.44467
1B -> 8B -0.18792
1B -> 9B 0.68112
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 19.7036 eV 62.92 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.44467
1A -> 9A -0.54909
1B -> 8B 0.68112
1B -> 9B 0.18792
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 20.8030 eV 59.60 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.56982
1A -> 9A 0.41864
1B -> 8B 0.15578
1B -> 9B -0.68970
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:00:32 2021, MaxMem= 33554432 cpu: 7.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 23 3.118048
Leave Link 108 at Tue Feb 23 10:00:32 2021, 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 Tue Feb 23 10:00:32 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:00:32 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:00:32 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:00:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:00:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.815427982350080
Leave Link 401 at Tue Feb 23 10:00:33 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338470.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.03331207846966
DIIS: error= 1.94D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.03331207846966 IErMin= 1 ErrMin= 1.94D-03
ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-05 BMatP= 9.29D-05
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.633 Goal= None Shift= 0.000
Gap= 1.633 Goal= None Shift= 0.000
GapD= 1.633 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.16D-05 MaxDP=1.39D-03 OVMax= 4.36D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.03334528193595 Delta-E= -0.000033203466 Rises=F Damp=F
DIIS: error= 8.45D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.03334528193595 IErMin= 2 ErrMin= 8.45D-05
ErrMax= 8.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 9.29D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.367D-01 0.104D+01
Coeff: -0.367D-01 0.104D+01
Gap= 0.309 Goal= None Shift= 0.000
Gap= 0.309 Goal= None Shift= 0.000
RMSDP=7.79D-06 MaxDP=1.90D-04 DE=-3.32D-05 OVMax= 3.12D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.03334533420498 Delta-E= -0.000000052269 Rises=F Damp=F
DIIS: error= 7.28D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.03334533420498 IErMin= 1 ErrMin= 7.28D-06
ErrMax= 7.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 3.14D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.309 Goal= None Shift= 0.000
Gap= 0.309 Goal= None Shift= 0.000
RMSDP=7.79D-06 MaxDP=1.90D-04 DE=-5.23D-08 OVMax= 3.44D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.03334533631433 Delta-E= -0.000000002109 Rises=F Damp=F
DIIS: error= 1.04D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.03334533631433 IErMin= 2 ErrMin= 1.04D-06
ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-11 BMatP= 3.14D-09
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= 0.309 Goal= None Shift= 0.000
Gap= 0.309 Goal= None Shift= 0.000
RMSDP=2.66D-07 MaxDP=6.34D-06 DE=-2.11D-09 OVMax= 6.72D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.03334533637887 Delta-E= -0.000000000065 Rises=F Damp=F
DIIS: error= 3.25D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.03334533637887 IErMin= 3 ErrMin= 3.25D-08
ErrMax= 3.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-14 BMatP= 7.96D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.116D-01-0.921D-01 0.108D+01
Coeff: 0.116D-01-0.921D-01 0.108D+01
Gap= 0.309 Goal= None Shift= 0.000
Gap= 0.309 Goal= None Shift= 0.000
RMSDP=7.29D-09 MaxDP=1.80D-07 DE=-6.45D-11 OVMax= 1.51D-07
SCF Done: E(UCAM-B3LYP) = -1.03334533638 A.U. after 5 cycles
NFock= 5 Conv=0.73D-08 -V/T= 2.3567
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.616526676030D-01 PE=-2.519009298755D+00 EE= 4.032978350218D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:00:34 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12551591D+02
**** Warning!!: The largest beta MO coefficient is 0.12551591D+02
Leave Link 801 at Tue Feb 23 10:00:34 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : 1.426898539400981
Root 2 : 8.214441627758044
Root 3 : 11.119590274895450
Root 4 : 12.535889539376420
Root 5 : 12.855511483590950
Root 6 : 13.928828185147270
Root 7 : 13.928828185153750
Root 8 : 14.700721029984770
Root 9 : 16.287654682457050
Root 10 : 16.287654682466730
Root 11 : 17.050390127376200
Root 12 : 19.116375346730420
Root 13 : 19.439689660501590
Root 14 : 19.439689664668900
Root 15 : 20.556895431232050
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001762383290194
Root 2 not converged, maximum delta is 0.002770790746699
Root 3 not converged, maximum delta is 0.001230859841382
Root 4 not converged, maximum delta is 0.003112303511873
Root 5 not converged, maximum delta is 0.001413749961951
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001820149297740
Root 9 not converged, maximum delta is 0.001202175880374
Root 10 not converged, maximum delta is 0.001202175880518
Root 11 not converged, maximum delta is 0.002843242229180
Root 12 not converged, maximum delta is 0.003886206071095
Root 13 not converged, maximum delta is 0.042157437581710
Root 14 not converged, maximum delta is 0.042137087810068
Root 15 not converged, maximum delta is 0.001358685453877
Excitation Energies [eV] at current iteration:
Root 1 : 1.426286122071411 Change is -0.000612417329570
Root 2 : 8.213762505569738 Change is -0.000679122188306
Root 3 : 11.118781125033490 Change is -0.000809149861955
Root 4 : 12.535289399485670 Change is -0.000600139890758
Root 5 : 12.854786787374180 Change is -0.000724696216771
Root 6 : 13.928569797415330 Change is -0.000258387731941
Root 7 : 13.928569797421850 Change is -0.000258387731904
Root 8 : 14.700210895896040 Change is -0.000510134088725
Root 9 : 16.287382734916900 Change is -0.000271947540150
Root 10 : 16.287382734926600 Change is -0.000271947540138
Root 11 : 17.047491271945660 Change is -0.002898855430547
Root 12 : 19.112438014663450 Change is -0.003937332066967
Root 13 : 19.439241462089360 Change is -0.000448198412230
Root 14 : 19.439241472156550 Change is -0.000448192512357
Root 15 : 20.556519753096680 Change is -0.000375678135372
Iteration 3 Dimension 43 NMult 30 NNew 13
CISAX will form 13 AO SS matrices at one time.
NMat= 13 NSing= 13 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001079073575952
Root 7 not converged, maximum delta is 0.001079073575951
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.063160107196389
Root 14 not converged, maximum delta is 0.063162745857562
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.426284264485939 Change is -0.000001857585472
Root 2 : 8.213755034959499 Change is -0.000007470610239
Root 3 : 11.118777720473810 Change is -0.000003404559685
Root 4 : 12.535286761066890 Change is -0.000002638418777
Root 5 : 12.854785862330000 Change is -0.000000925044177
Root 6 : 13.928569797029980 Change is -0.000000000385344
Root 7 : 13.928569797036520 Change is -0.000000000385325
Root 8 : 14.700207290336500 Change is -0.000003605559547
Root 9 : 16.287382052957630 Change is -0.000000681959274
Root 10 : 16.287382052967310 Change is -0.000000681959287
Root 11 : 17.047450753904950 Change is -0.000040518040705
Root 12 : 19.112429759407510 Change is -0.000008255255941
Root 13 : 19.439240536589170 Change is -0.000000925500183
Root 14 : 19.439240536734460 Change is -0.000000935422092
Root 15 : 20.556519201882210 Change is -0.000000551214473
Iteration 4 Dimension 47 NMult 43 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.034562642687838
Root 14 not converged, maximum delta is 0.034564298597732
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.426284264485993 Change is 0.000000000000054
Root 2 : 8.213755034959505 Change is 0.000000000000006
Root 3 : 11.118777720473790 Change is -0.000000000000018
Root 4 : 12.535286761066890 Change is 0.000000000000000
Root 5 : 12.854785862330010 Change is 0.000000000000006
Root 6 : 13.928568832730940 Change is -0.000000964299048
Root 7 : 13.928568832737410 Change is -0.000000964299115
Root 8 : 14.700207290336520 Change is 0.000000000000024
Root 9 : 16.287382052940310 Change is -0.000000000017317
Root 10 : 16.287382052949990 Change is -0.000000000017317
Root 11 : 17.047450753904950 Change is 0.000000000000000
Root 12 : 19.112429759407610 Change is 0.000000000000103
Root 13 : 19.439240535226410 Change is -0.000000001362763
Root 14 : 19.439240535307230 Change is -0.000000001427220
Root 15 : 20.556519201879860 Change is -0.000000000002344
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.3328 5.4421 1.0951
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.5524 0.3052 0.1099
9 1.0577 -0.9555 0.0000 2.0317 0.8107
10 0.9555 1.0577 0.0000 2.0317 0.8107
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3734 0.1395 0.3080
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0328 0.0011 0.0013
9 -0.4766 0.4306 0.0000 0.4126 0.4596
10 -0.4306 -0.4766 0.0000 0.4126 0.4596
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.6713 -0.7431 0.0000
10 0.7431 -0.6713 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1168 -0.6893 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1644 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8631 -0.8631 -0.6751 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1021 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.7431 0.6713
10 0.0000 0.0000 0.0000 0.0000 -0.6713 -0.7431
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.2615 0.2615 -2.1204 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.3719 0.2324
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
9 502.1028 -502.1028 0.0000 0.0000
10 -502.1028 502.1028 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8712 0.8712 0.5808
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0181 0.0181 0.0121
9 -0.5041 -0.4114 0.0000 0.9156 0.6104
10 -0.4114 -0.5041 0.0000 0.9156 0.6104
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 1.4263 eV 869.28 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.69587
1A -> 4A -0.12183
1B -> 2B -0.69587
1B -> 4B 0.12183
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.980930351834
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 8.2138 eV 150.95 nm f=1.0951 <S**2>=0.000
1A -> 2A 0.68121
1A -> 4A 0.18719
1B -> 2B 0.68121
1B -> 4B 0.18719
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.1188 eV 111.51 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70547
1B -> 3B -0.70547
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.5353 eV 98.91 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.12382
1A -> 4A -0.69413
1B -> 2B 0.12382
1B -> 4B 0.69413
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.8548 eV 96.45 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70610
1B -> 3B 0.70610
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.9286 eV 89.01 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.34376
1A -> 6A -0.61736
1B -> 5B -0.34378
1B -> 6B 0.61735
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9286 eV 89.01 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.61736
1A -> 6A -0.34376
1B -> 5B 0.61735
1B -> 6B 0.34378
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.7002 eV 84.34 nm f=0.1099 <S**2>=0.000
1A -> 2A 0.18651
1A -> 4A -0.68179
1B -> 2B 0.18651
1B -> 4B -0.68179
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.2874 eV 76.12 nm f=0.8107 <S**2>=0.000
1A -> 5A -0.56464
1A -> 6A 0.42564
1B -> 5B -0.56466
1B -> 6B 0.42562
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.2874 eV 76.12 nm f=0.8107 <S**2>=0.000
1A -> 5A 0.42564
1A -> 6A 0.56464
1B -> 5B 0.42562
1B -> 6B 0.56466
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 17.0475 eV 72.73 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70488
1B -> 7B 0.70488
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 19.1124 eV 64.87 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70592
1B -> 7B -0.70592
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 19.4392 eV 63.78 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.70002
1B -> 9B 0.70002
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 19.4392 eV 63.78 nm f=0.0000 <S**2>=2.000
1A -> 9A -0.70002
1B -> 8B 0.70002
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 20.5565 eV 60.31 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.25745
1A -> 9A -0.65854
1B -> 8B -0.65854
1B -> 9B -0.25744
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:00:43 2021, MaxMem= 33554432 cpu: 8.6
(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 Tue Feb 23 10:00:43 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:00:43 2021, 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= 1.21D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:00:43 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:00:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:00:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.810459935383448
Leave Link 401 at Tue Feb 23 10:00:43 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338470.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.02598884928939
DIIS: error= 1.80D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.02598884928939 IErMin= 1 ErrMin= 1.80D-03
ErrMax= 1.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-05 BMatP= 7.93D-05
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.659 Goal= None Shift= 0.000
Gap= 1.659 Goal= None Shift= 0.000
GapD= 1.659 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.96D-05 MaxDP=1.36D-03 OVMax= 4.12D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.02601814625148 Delta-E= -0.000029296962 Rises=F Damp=F
DIIS: error= 8.13D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.02601814625148 IErMin= 2 ErrMin= 8.13D-05
ErrMax= 8.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 7.93D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.384D-01 0.104D+01
Coeff: -0.384D-01 0.104D+01
Gap= 0.298 Goal= None Shift= 0.000
Gap= 0.298 Goal= None Shift= 0.000
RMSDP=7.71D-06 MaxDP=1.86D-04 DE=-2.93D-05 OVMax= 3.07D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.02601794283402 Delta-E= 0.000000203417 Rises=F Damp=F
DIIS: error= 6.43D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.02601794283402 IErMin= 1 ErrMin= 6.43D-06
ErrMax= 6.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-09 BMatP= 3.60D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.298 Goal= None Shift= 0.000
Gap= 0.298 Goal= None Shift= 0.000
RMSDP=7.71D-06 MaxDP=1.86D-04 DE= 2.03D-07 OVMax= 3.30D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.02601794477252 Delta-E= -0.000000001939 Rises=F Damp=F
DIIS: error= 9.96D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.02601794477252 IErMin= 2 ErrMin= 9.96D-07
ErrMax= 9.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-11 BMatP= 3.60D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.138D+00 0.114D+01
Coeff: -0.138D+00 0.114D+01
Gap= 0.298 Goal= None Shift= 0.000
Gap= 0.298 Goal= None Shift= 0.000
RMSDP=2.55D-07 MaxDP=5.97D-06 DE=-1.94D-09 OVMax= 6.23D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.02601794483159 Delta-E= -0.000000000059 Rises=F Damp=F
DIIS: error= 5.21D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.02601794483159 IErMin= 3 ErrMin= 5.21D-08
ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 7.33D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.622D-02-0.952D-01 0.109D+01
Coeff: 0.622D-02-0.952D-01 0.109D+01
Gap= 0.298 Goal= None Shift= 0.000
Gap= 0.298 Goal= None Shift= 0.000
RMSDP=1.52D-08 MaxDP=3.73D-07 DE=-5.91D-11 OVMax= 3.51D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.02601794483211 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.10D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.02601794483211 IErMin= 4 ErrMin= 2.10D-09
ErrMax= 2.10D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-16 BMatP= 2.41D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.532D-03 0.909D-02-0.112D+00 0.110D+01
Coeff: -0.532D-03 0.909D-02-0.112D+00 0.110D+01
Gap= 0.298 Goal= None Shift= 0.000
Gap= 0.298 Goal= None Shift= 0.000
RMSDP=1.64D-10 MaxDP=4.19D-09 DE=-5.22D-13 OVMax= 3.86D-09
SCF Done: E(UCAM-B3LYP) = -1.02601794483 A.U. after 6 cycles
NFock= 6 Conv=0.16D-09 -V/T= 2.3557
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.568294494495D-01 PE=-2.490145272488D+00 EE= 3.960171672713D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:00:45 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12534946D+02
**** Warning!!: The largest beta MO coefficient is 0.12534946D+02
Leave Link 801 at Tue Feb 23 10:00:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 1.145255166000521
Root 2 : 8.080970976805105
Root 3 : 11.072642545722860
Root 4 : 12.401845161972990
Root 5 : 12.789860557467480
Root 6 : 13.889458099410500
Root 7 : 13.889458099418690
Root 8 : 14.522116116168420
Root 9 : 16.210074670464870
Root 10 : 16.210074670475210
Root 11 : 16.683569603885750
Root 12 : 18.795041851460260
Root 13 : 19.186194389602890
Root 14 : 19.186194396674240
Root 15 : 20.320408419990450
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001624352439807
Root 2 not converged, maximum delta is 0.002564578544781
Root 3 not converged, maximum delta is 0.001097304871405
Root 4 not converged, maximum delta is 0.003147706236484
Root 5 not converged, maximum delta is 0.001209275825885
Root 6 not converged, maximum delta is 0.001032674380746
Root 7 not converged, maximum delta is 0.001032674380741
Root 8 not converged, maximum delta is 0.001913002757796
Root 9 not converged, maximum delta is 0.001351662020890
Root 10 not converged, maximum delta is 0.001351662020917
Root 11 not converged, maximum delta is 0.002893101843174
Root 12 not converged, maximum delta is 0.003638633994746
Root 13 not converged, maximum delta is 0.370358897938030
Root 14 not converged, maximum delta is 0.370358099709244
Root 15 not converged, maximum delta is 0.001211249901977
Excitation Energies [eV] at current iteration:
Root 1 : 1.144638697943363 Change is -0.000616468057158
Root 2 : 8.080439706258277 Change is -0.000531270546827
Root 3 : 11.071971138224540 Change is -0.000671407498319
Root 4 : 12.401122582047290 Change is -0.000722579925698
Root 5 : 12.789221232793980 Change is -0.000639324673499
Root 6 : 13.889205177775920 Change is -0.000252921634580
Root 7 : 13.889205177784040 Change is -0.000252921634653
Root 8 : 14.521653836145680 Change is -0.000462280022737
Root 9 : 16.209792196614180 Change is -0.000282473850697
Root 10 : 16.209792196624560 Change is -0.000282473850655
Root 11 : 16.680551918828810 Change is -0.003017685056941
Root 12 : 18.791044259287590 Change is -0.003997592172671
Root 13 : 19.185743282216500 Change is -0.000451107386388
Root 14 : 19.185743282235250 Change is -0.000451114438992
Root 15 : 20.320081576982310 Change is -0.000326843008138
Iteration 3 Dimension 45 NMult 30 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.092217783484112
Root 14 not converged, maximum delta is 0.092218637706826
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.144637332734521 Change is -0.000001365208842
Root 2 : 8.080397258005585 Change is -0.000042448252694
Root 3 : 11.071968605019120 Change is -0.000002533205417
Root 4 : 12.401120311449270 Change is -0.000002270598025
Root 5 : 12.789220505358190 Change is -0.000000727435793
Root 6 : 13.889204095052350 Change is -0.000001082723573
Root 7 : 13.889204095060590 Change is -0.000001082723453
Root 8 : 14.521649783200840 Change is -0.000004052944842
Root 9 : 16.209791564252900 Change is -0.000000632361279
Root 10 : 16.209791564263290 Change is -0.000000632361267
Root 11 : 16.680508822424460 Change is -0.000043096404346
Root 12 : 18.791036876903070 Change is -0.000007382384516
Root 13 : 19.185742380915960 Change is -0.000000901300545
Root 14 : 19.185742380942750 Change is -0.000000901292496
Root 15 : 20.320081109480140 Change is -0.000000467502175
Iteration 4 Dimension 47 NMult 45 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.016452600297801
Root 7 not converged, maximum delta is 0.016452600297803
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.069531470437356
Root 14 not converged, maximum delta is 0.069532246934190
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.144637332734497 Change is -0.000000000000024
Root 2 : 8.080397258005693 Change is 0.000000000000109
Root 3 : 11.071968605019150 Change is 0.000000000000030
Root 4 : 12.401120311449190 Change is -0.000000000000073
Root 5 : 12.789220505358190 Change is -0.000000000000006
Root 6 : 13.889204095052410 Change is 0.000000000000066
Root 7 : 13.889204095060580 Change is -0.000000000000012
Root 8 : 14.521649783200830 Change is -0.000000000000006
Root 9 : 16.209791564252890 Change is -0.000000000000006
Root 10 : 16.209791564263270 Change is -0.000000000000018
Root 11 : 16.680508822424470 Change is 0.000000000000006
Root 12 : 18.791036876903060 Change is -0.000000000000012
Root 13 : 19.185742379747550 Change is -0.000000001168405
Root 14 : 19.185742379762560 Change is -0.000000001180193
Root 15 : 20.320081109480120 Change is -0.000000000000024
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.3931 5.7269 1.1337
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.5414 0.2931 0.1043
9 1.0645 -0.9558 0.0000 2.0467 0.8128
10 0.9558 1.0645 0.0000 2.0467 0.8128
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3636 0.1322 0.2968
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0169 0.0003 0.0004
9 -0.4758 0.4272 0.0000 0.4089 0.4576
10 -0.4272 -0.4758 0.0000 0.4089 0.4576
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.6862 -0.7643 0.0000
10 0.7643 -0.6862 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1225 -0.7229 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1681 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8672 -0.8672 -0.6787 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0542 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.7643 0.6862
10 0.0000 0.0000 0.0000 0.0000 -0.6862 -0.7643
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.2486 0.2486 -2.1483 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.3833 0.2344
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
9 516.5595 -516.5595 0.0000 0.0000
10 -516.5595 516.5595 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8702 0.8702 0.5801
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0091 0.0091 0.0061
9 -0.5065 -0.4083 0.0000 0.9148 0.6099
10 -0.4083 -0.5065 0.0000 0.9148 0.6099
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 1.1446 eV 1083.17 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.69657
1A -> 4A -0.11792
1B -> 2B -0.69657
1B -> 4B 0.11792
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.983953295030
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 8.0804 eV 153.44 nm f=1.1337 <S**2>=0.000
1A -> 2A 0.68077
1A -> 4A 0.18881
1B -> 2B 0.68077
1B -> 4B 0.18881
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.0720 eV 111.98 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70554
1B -> 3B -0.70554
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.4011 eV 99.98 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.11985
1A -> 4A -0.69486
1B -> 2B 0.11985
1B -> 4B 0.69486
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.7892 eV 96.94 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70609
1B -> 3B 0.70609
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.8892 eV 89.27 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70442
1B -> 6B 0.70442
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8892 eV 89.27 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70442
1B -> 5B 0.70442
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.5216 eV 85.38 nm f=0.1043 <S**2>=0.000
1A -> 2A 0.18816
1A -> 4A -0.68135
1B -> 2B 0.18816
1B -> 4B -0.68135
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.2098 eV 76.49 nm f=0.8128 <S**2>=0.000
1A -> 5A 0.62790
1A -> 6A -0.32515
1B -> 5B -0.32515
1B -> 6B 0.62790
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.2098 eV 76.49 nm f=0.8128 <S**2>=0.000
1A -> 5A 0.32515
1A -> 6A 0.62790
1B -> 5B 0.62790
1B -> 6B 0.32515
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 16.6805 eV 74.33 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70496
1B -> 7B 0.70496
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 18.7910 eV 65.98 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70594
1B -> 7B -0.70594
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 19.1857 eV 64.62 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.21374
1A -> 9A -0.67348
1B -> 8B 0.67348
1B -> 9B 0.21374
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 19.1857 eV 64.62 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.67348
1A -> 9A 0.21373
1B -> 8B -0.21374
1B -> 9B 0.67348
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 20.3201 eV 61.02 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.65675
1A -> 9A -0.26199
1B -> 8B -0.26199
1B -> 9B -0.65675
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 25 3.307021
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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 1.750000( 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
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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 0.3023869763 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.27D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:00:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:00:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.805685646229367
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338470.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.01892626885050
DIIS: error= 1.67D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01892626885050 IErMin= 1 ErrMin= 1.67D-03
ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-05 BMatP= 6.80D-05
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.690 Goal= None Shift= 0.000
Gap= 1.690 Goal= None Shift= 0.000
GapD= 1.690 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.76D-05 MaxDP=1.33D-03 OVMax= 3.90D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.01895218535057 Delta-E= -0.000025916500 Rises=F Damp=F
DIIS: error= 7.77D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01895218535057 IErMin= 2 ErrMin= 7.77D-05
ErrMax= 7.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 6.80D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.401D-01 0.104D+01
Coeff: -0.401D-01 0.104D+01
Gap= 0.288 Goal= None Shift= 0.000
Gap= 0.288 Goal= None Shift= 0.000
RMSDP=7.64D-06 MaxDP=1.82D-04 DE=-2.59D-05 OVMax= 3.01D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.01895230613963 Delta-E= -0.000000120789 Rises=F Damp=F
DIIS: error= 7.61D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01895230613963 IErMin= 1 ErrMin= 7.61D-06
ErrMax= 7.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-09 BMatP= 3.68D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.288 Goal= None Shift= 0.000
Gap= 0.288 Goal= None Shift= 0.000
RMSDP=7.64D-06 MaxDP=1.82D-04 DE=-1.21D-07 OVMax= 3.13D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.01895230788819 Delta-E= -0.000000001749 Rises=F Damp=F
DIIS: error= 9.16D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01895230788819 IErMin= 2 ErrMin= 9.16D-07
ErrMax= 9.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-11 BMatP= 3.68D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.121D+00 0.112D+01
Coeff: -0.121D+00 0.112D+01
Gap= 0.288 Goal= None Shift= 0.000
Gap= 0.288 Goal= None Shift= 0.000
RMSDP=2.46D-07 MaxDP=5.69D-06 DE=-1.75D-09 OVMax= 5.84D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.01895230794177 Delta-E= -0.000000000054 Rises=F Damp=F
DIIS: error= 5.98D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.01895230794177 IErMin= 3 ErrMin= 5.98D-08
ErrMax= 5.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 6.66D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.498D-02-0.104D+00 0.110D+01
Coeff: 0.498D-02-0.104D+00 0.110D+01
Gap= 0.288 Goal= None Shift= 0.000
Gap= 0.288 Goal= None Shift= 0.000
RMSDP=1.82D-08 MaxDP=4.41D-07 DE=-5.36D-11 OVMax= 4.20D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.01895230794244 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.75D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.01895230794244 IErMin= 4 ErrMin= 1.75D-09
ErrMax= 1.75D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-16 BMatP= 3.21D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.457D-03 0.103D-01-0.113D+00 0.110D+01
Coeff: -0.457D-03 0.103D-01-0.113D+00 0.110D+01
Gap= 0.288 Goal= None Shift= 0.000
Gap= 0.288 Goal= None Shift= 0.000
RMSDP=1.39D-10 MaxDP=3.72D-09 DE=-6.68D-13 OVMax= 3.41D-09
SCF Done: E(UCAM-B3LYP) = -1.01895230794 A.U. after 6 cycles
NFock= 6 Conv=0.14D-09 -V/T= 2.3536
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.527652162814D-01 PE=-2.463142722763D+00 EE= 3.890382222020D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12521301D+02
**** Warning!!: The largest beta MO coefficient is 0.12521301D+02
Leave Link 801 at Tue Feb 23 10:00:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 0.880012911552318
Root 2 : 7.956946486354470
Root 3 : 11.028903421089220
Root 4 : 12.277061359005940
Root 5 : 12.727952644999440
Root 6 : 13.858453434976840
Root 7 : 13.858453434984500
Root 8 : 14.357629086032040
Root 9 : 16.140900501511950
Root 10 : 16.140900501519440
Root 11 : 16.327390921728590
Root 12 : 18.480325803222100
Root 13 : 18.943045305125630
Root 14 : 18.943045305889990
Root 15 : 20.093577283605930
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001472966387008
Root 2 not converged, maximum delta is 0.001358853736231
Root 3 has converged.
Root 4 not converged, maximum delta is 0.003133840300688
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001044211298018
Root 7 not converged, maximum delta is 0.001044211297985
Root 8 not converged, maximum delta is 0.001983663664620
Root 9 not converged, maximum delta is 0.001602193274496
Root 10 not converged, maximum delta is 0.001602193274424
Root 11 not converged, maximum delta is 0.002863773287789
Root 12 not converged, maximum delta is 0.003210649187400
Root 13 not converged, maximum delta is 0.042007440939735
Root 14 not converged, maximum delta is 0.042008651329303
Root 15 not converged, maximum delta is 0.001108556133767
Excitation Energies [eV] at current iteration:
Root 1 : 0.879609470300313 Change is -0.000403441252005
Root 2 : 7.956553338828644 Change is -0.000393147525826
Root 3 : 11.028402852980710 Change is -0.000500568108507
Root 4 : 12.276361787469960 Change is -0.000699571535978
Root 5 : 12.727639965523990 Change is -0.000312679475449
Root 6 : 13.858199384833070 Change is -0.000254050143770
Root 7 : 13.858199384840760 Change is -0.000254050143740
Root 8 : 14.357185428074850 Change is -0.000443657957200
Root 9 : 16.140551344704250 Change is -0.000349156807699
Root 10 : 16.140551344711770 Change is -0.000349156807674
Root 11 : 16.324804414653470 Change is -0.002586507075118
Root 12 : 18.476637442633720 Change is -0.003688360588375
Root 13 : 18.942696874964430 Change is -0.000348430161203
Root 14 : 18.942696874966570 Change is -0.000348430923413
Root 15 : 20.093287648393880 Change is -0.000289635212053
Iteration 3 Dimension 43 NMult 30 NNew 13
CISAX will form 13 AO SS matrices at one time.
NMat= 13 NSing= 13 JSym2X= 0.
DSYEVD-2 returned Info= 87 IAlg= 4 N= 43 NDim= 43 NE2= 346606 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.071267317707308
Root 14 not converged, maximum delta is 0.071267341252379
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 0.879608479262000 Change is -0.000000991038314
Root 2 : 7.956419481092602 Change is -0.000133857736042
Root 3 : 11.028402356034800 Change is -0.000000496945912
Root 4 : 12.276358745666250 Change is -0.000003041803706
Root 5 : 12.727639901957440 Change is -0.000000063566545
Root 6 : 13.858198171065920 Change is -0.000001213767158
Root 7 : 13.858198171073600 Change is -0.000001213767161
Root 8 : 14.357180965473620 Change is -0.000004462601230
Root 9 : 16.140550694168260 Change is -0.000000650535993
Root 10 : 16.140550694175750 Change is -0.000000650536021
Root 11 : 16.324760275523820 Change is -0.000044139129654
Root 12 : 18.476629209729020 Change is -0.000008232904709
Root 13 : 18.942696019549130 Change is -0.000000855415296
Root 14 : 18.942696019555590 Change is -0.000000855410985
Root 15 : 20.093287238038060 Change is -0.000000410355826
Iteration 4 Dimension 45 NMult 43 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001494141592548
Root 7 not converged, maximum delta is 0.001494141592550
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.149100110466483
Root 14 not converged, maximum delta is 0.149100088203228
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 0.879608479262006 Change is 0.000000000000006
Root 2 : 7.956419481092582 Change is -0.000000000000020
Root 3 : 11.028402356034800 Change is -0.000000000000003
Root 4 : 12.276358745666240 Change is -0.000000000000015
Root 5 : 12.727639901957370 Change is -0.000000000000071
Root 6 : 13.858198171065920 Change is 0.000000000000006
Root 7 : 13.858198171073600 Change is 0.000000000000003
Root 8 : 14.357180965473590 Change is -0.000000000000027
Root 9 : 16.140550694168130 Change is -0.000000000000124
Root 10 : 16.140550694175700 Change is -0.000000000000042
Root 11 : 16.324760275523760 Change is -0.000000000000054
Root 12 : 18.476629209729020 Change is 0.000000000000006
Root 13 : 18.942696018492280 Change is -0.000000001056852
Root 14 : 18.942696018498220 Change is -0.000000001057369
Root 15 : 20.093287238037930 Change is -0.000000000000124
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.66D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.4532 6.0183 1.1731
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.5317 0.2827 0.0995
9 1.2964 -0.6161 0.0000 2.0603 0.8147
10 0.6161 1.2964 0.0000 2.0603 0.8147
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3538 0.1251 0.2853
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0020 0.0000 0.0000
9 -0.5751 0.2733 0.0000 0.4054 0.4556
10 -0.2733 -0.5751 0.0000 0.4054 0.4556
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.4519 -0.9509 0.0000
10 0.9509 -0.4519 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1282 -0.7567 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1699 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8707 -0.8707 -0.6821 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0066 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.9509 0.4519
10 0.0000 0.0000 0.0000 0.0000 -0.4519 -0.9509
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.2354 0.2354 -2.1763 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.3950 0.2363
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
9 414.2761 -414.2763 0.0000 -0.0001
10 -414.2763 414.2761 0.0000 -0.0001
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8678 0.8678 0.5786
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0011 0.0011 0.0007
9 -0.7455 -0.1684 0.0000 0.9139 0.6093
10 -0.1684 -0.7455 0.0000 0.9139 0.6093
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 0.8796 eV 1409.54 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.69720
1A -> 4A -0.11430
1B -> 2B -0.69720
1B -> 4B 0.11430
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.986627289716
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.9564 eV 155.83 nm f=1.1731 <S**2>=0.000
1A -> 2A 0.68038
1A -> 4A 0.19025
1B -> 2B 0.68038
1B -> 4B 0.19025
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.0284 eV 112.42 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70561
1B -> 3B -0.70561
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.2764 eV 100.99 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.11617
1A -> 4A -0.69552
1B -> 2B 0.11617
1B -> 4B 0.69552
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.7276 eV 97.41 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70607
1B -> 3B 0.70607
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.8582 eV 89.47 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.67213
1A -> 6A 0.21819
1B -> 5B -0.21819
1B -> 6B 0.67213
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8582 eV 89.47 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.21819
1A -> 6A -0.67213
1B -> 5B 0.67213
1B -> 6B 0.21819
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.3572 eV 86.36 nm f=0.0995 <S**2>=0.000
1A -> 2A 0.18962
1A -> 4A -0.68096
1B -> 2B 0.18962
1B -> 4B -0.68096
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.1406 eV 76.82 nm f=0.8147 <S**2>=0.000
1A -> 5A 0.61688
1A -> 6A -0.34561
1B -> 5B -0.34561
1B -> 6B 0.61688
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.1406 eV 76.82 nm f=0.8147 <S**2>=0.000
1A -> 5A 0.34561
1A -> 6A 0.61688
1B -> 5B 0.61688
1B -> 6B 0.34561
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 16.3248 eV 75.95 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70505
1B -> 7B 0.70505
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 18.4766 eV 67.10 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70595
1B -> 7B -0.70595
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 18.9427 eV 65.45 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.66696
1A -> 9A -0.23330
1B -> 8B 0.23330
1B -> 9B 0.66696
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 18.9427 eV 65.45 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.23330
1A -> 9A 0.66696
1B -> 8B -0.66696
1B -> 9B 0.23330
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 20.0933 eV 61.70 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.70548
1B -> 9B -0.70548
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:01:05 2021, MaxMem= 33554432 cpu: 8.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 26 3.401507
Leave Link 108 at Tue Feb 23 10:01:05 2021, 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 Tue Feb 23 10:01:05 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:01:05 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:01:05 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:01:05 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:01:05 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.801103014593582
Leave Link 401 at Tue Feb 23 10:01:05 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338470.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.01212334834723
DIIS: error= 1.55D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01212334834723 IErMin= 1 ErrMin= 1.55D-03
ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-05 BMatP= 5.86D-05
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.722 Goal= None Shift= 0.000
Gap= 1.722 Goal= None Shift= 0.000
GapD= 1.722 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.57D-05 MaxDP=1.30D-03 OVMax= 3.69D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.01214632692435 Delta-E= -0.000022978577 Rises=F Damp=F
DIIS: error= 7.39D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01214632692435 IErMin= 2 ErrMin= 7.39D-05
ErrMax= 7.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 5.86D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.416D-01 0.104D+01
Coeff: -0.416D-01 0.104D+01
Gap= 0.278 Goal= None Shift= 0.000
Gap= 0.278 Goal= None Shift= 0.000
RMSDP=7.60D-06 MaxDP=1.78D-04 DE=-2.30D-05 OVMax= 2.94D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.01214681606869 Delta-E= -0.000000489144 Rises=F Damp=F
DIIS: error= 5.17D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01214681606869 IErMin= 1 ErrMin= 5.17D-06
ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 2.79D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.278 Goal= None Shift= 0.000
Gap= 0.278 Goal= None Shift= 0.000
RMSDP=7.60D-06 MaxDP=1.78D-04 DE=-4.89D-07 OVMax= 2.95D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.01214681760562 Delta-E= -0.000000001537 Rises=F Damp=F
DIIS: error= 8.64D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01214681760562 IErMin= 2 ErrMin= 8.64D-07
ErrMax= 8.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-11 BMatP= 2.79D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.142D+00 0.114D+01
Coeff: -0.142D+00 0.114D+01
Gap= 0.278 Goal= None Shift= 0.000
Gap= 0.278 Goal= None Shift= 0.000
RMSDP=2.42D-07 MaxDP=5.64D-06 DE=-1.54D-09 OVMax= 5.61D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.01214681765383 Delta-E= -0.000000000048 Rises=F Damp=F
DIIS: error= 4.30D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.01214681765383 IErMin= 3 ErrMin= 4.30D-08
ErrMax= 4.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-13 BMatP= 5.87D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.514D-02-0.841D-01 0.108D+01
Coeff: 0.514D-02-0.841D-01 0.108D+01
Gap= 0.278 Goal= None Shift= 0.000
Gap= 0.278 Goal= None Shift= 0.000
RMSDP=1.30D-08 MaxDP=3.16D-07 DE=-4.82D-11 OVMax= 2.92D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.01214681765426 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.55D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.01214681765426 IErMin= 4 ErrMin= 1.55D-09
ErrMax= 1.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-17 BMatP= 1.60D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.401D-03 0.730D-02-0.100D+00 0.109D+01
Coeff: -0.401D-03 0.730D-02-0.100D+00 0.109D+01
Gap= 0.278 Goal= None Shift= 0.000
Gap= 0.278 Goal= None Shift= 0.000
RMSDP=1.10D-10 MaxDP=2.84D-09 DE=-4.33D-13 OVMax= 2.76D-09
SCF Done: E(UCAM-B3LYP) = -1.01214681765 A.U. after 6 cycles
NFock= 6 Conv=0.11D-09 -V/T= 2.3506
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.493899531009D-01 PE=-2.437871069291D+00 EE= 3.823469604304D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:01:07 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12511303D+02
**** Warning!!: The largest beta MO coefficient is 0.12511303D+02
Leave Link 801 at Tue Feb 23 10:01:07 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 9 was old state 11
New state 10 was old state 9
New state 11 was old state 10
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : 0.630728183075824
Root 2 : 7.841897244375670
Root 3 : 10.988334918653420
Root 4 : 12.160925899842470
Root 5 : 12.670466674969840
Root 6 : 13.835368985017450
Root 7 : 13.835368985024650
Root 8 : 14.206196597277200
Root 9 : 15.983687802176610
Root 10 : 16.079582037710060
Root 11 : 16.079582037715380
Root 12 : 18.173326911013950
Root 13 : 18.709994817683470
Root 14 : 18.709994817795880
Root 15 : 19.875954016697950
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001312808424597
Root 2 not converged, maximum delta is 0.001846731017366
Root 3 has converged.
Root 4 not converged, maximum delta is 0.003073671292561
Root 5 has converged.
Root 6 not converged, maximum delta is 0.002130934324750
Root 7 not converged, maximum delta is 0.002130934324751
Root 8 not converged, maximum delta is 0.002047658970560
Root 9 not converged, maximum delta is 0.002592300702486
Root 10 not converged, maximum delta is 0.001663140685627
Root 11 not converged, maximum delta is 0.001663140685780
Root 12 not converged, maximum delta is 0.002686561131790
Root 13 not converged, maximum delta is 0.177059806416839
Root 14 not converged, maximum delta is 0.177055169815290
Root 15 not converged, maximum delta is 0.001275146926090
Excitation Energies [eV] at current iteration:
Root 1 : 0.630202636659359 Change is -0.000525546416465
Root 2 : 7.841414361176334 Change is -0.000482883199337
Root 3 : 10.987950961448740 Change is -0.000383957204678
Root 4 : 12.160235371080180 Change is -0.000690528762294
Root 5 : 12.670159282206140 Change is -0.000307392763702
Root 6 : 13.834991509325490 Change is -0.000377475691957
Root 7 : 13.834991509332720 Change is -0.000377475691932
Root 8 : 14.205707436760610 Change is -0.000489160516593
Root 9 : 15.981094103044030 Change is -0.002593699132574
Root 10 : 16.079199738273150 Change is -0.000382299436911
Root 11 : 16.079199738278450 Change is -0.000382299436929
Root 12 : 18.170055492408120 Change is -0.003271418605828
Root 13 : 18.709652547952800 Change is -0.000342269730668
Root 14 : 18.709652548060650 Change is -0.000342269735230
Root 15 : 19.875684870972770 Change is -0.000269145725175
Iteration 3 Dimension 43 NMult 30 NNew 13
CISAX will form 13 AO SS matrices at one time.
NMat= 13 NSing= 13 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.001101918775094
Root 10 not converged, maximum delta is 0.002189021277340
Root 11 not converged, maximum delta is 0.002189021277340
Root 12 has converged.
Root 13 not converged, maximum delta is 0.311275583241052
Root 14 not converged, maximum delta is 0.311275900255026
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 0.630200761967655 Change is -0.000001874691704
Root 2 : 7.841394914794741 Change is -0.000019446381592
Root 3 : 10.987950871439450 Change is -0.000000090009297
Root 4 : 12.160230589000880 Change is -0.000004782079293
Root 5 : 12.670159278818980 Change is -0.000000003387164
Root 6 : 13.834989979702960 Change is -0.000001529622531
Root 7 : 13.834989979710190 Change is -0.000001529622525
Root 8 : 14.205702524575930 Change is -0.000004912184678
Root 9 : 15.981038512662250 Change is -0.000055590381788
Root 10 : 16.079199135542010 Change is -0.000000602731139
Root 11 : 16.079199135547390 Change is -0.000000602731060
Root 12 : 18.170049298550270 Change is -0.000006193857852
Root 13 : 18.709651732297050 Change is -0.000000815655746
Root 14 : 18.709651732300080 Change is -0.000000815760577
Root 15 : 19.875684448584850 Change is -0.000000422387925
Iteration 4 Dimension 46 NMult 43 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.006072512697890
Root 11 not converged, maximum delta is 0.006072512697892
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.190834546412938
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.190834321413304
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 0.630200761967643 Change is -0.000000000000012
Root 2 : 7.841394914794699 Change is -0.000000000000042
Root 3 : 10.987950870641450 Change is -0.000000000797998
Root 4 : 12.160230589000900 Change is 0.000000000000012
Root 5 : 12.670159278818940 Change is -0.000000000000036
Root 6 : 13.834989979702930 Change is -0.000000000000030
Root 7 : 13.834989979710150 Change is -0.000000000000042
Root 8 : 14.205702524575900 Change is -0.000000000000024
Root 9 : 15.981037906938920 Change is -0.000000605723328
Root 10 : 16.079199135542060 Change is 0.000000000000048
Root 11 : 16.079199135547410 Change is 0.000000000000024
Root 12 : 18.170049298550300 Change is 0.000000000000030
Root 13 : 18.709651731407750 Change is -0.000000000892328
Root 14 : 18.709651731412880 Change is -0.000000000884171
Root 15 : 19.875684448584420 Change is -0.000000000000423
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.5132 6.3163 1.2134
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.5235 0.2740 0.0954
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 1.3596 -0.4734 0.0000 2.0726 0.8164
11 0.4734 1.3596 0.0000 2.0726 0.8164
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3440 0.1183 0.2737
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0120 0.0001 0.0002
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.5988 0.2085 0.0000 0.4021 0.4536
11 -0.2085 -0.5988 0.0000 0.4021 0.4536
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 -0.3547 -1.0184 0.0000
11 1.0184 -0.3547 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1339 -0.7906 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1700 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8736 -0.8736 -0.6847 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0407 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.0184 0.3547
11 0.0000 0.0000 0.0000 0.0000 -0.3547 -1.0184
12 0.2218 0.2218 -2.2045 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.4070 0.2383
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
10 340.9772 -340.9773 0.0000 0.0000
11 -340.9773 340.9772 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8645 0.8645 0.5763
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0063 -0.0063 -0.0042
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.8141 -0.0987 0.0000 0.9129 0.6086
11 -0.0987 -0.8141 0.0000 0.9129 0.6086
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 0.6302 eV 1967.38 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.69777
1A -> 4A -0.11094
1B -> 2B -0.69777
1B -> 4B 0.11094
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.988987364787
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.8414 eV 158.11 nm f=1.2134 <S**2>=0.000
1A -> 2A 0.68002
1A -> 4A 0.19155
1B -> 2B 0.68002
1B -> 4B 0.19155
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.9880 eV 112.84 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70569
1B -> 3B -0.70569
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.1602 eV 101.96 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.11276
1A -> 4A -0.69611
1B -> 2B 0.11276
1B -> 4B 0.69611
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.6702 eV 97.86 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70606
1B -> 3B 0.70606
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.8350 eV 89.62 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.35719
1A -> 6A -0.60977
1B -> 5B 0.35719
1B -> 6B 0.60977
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8350 eV 89.62 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.60977
1A -> 6A 0.35719
1B -> 5B 0.60977
1B -> 6B -0.35719
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.2057 eV 87.28 nm f=0.0954 <S**2>=0.000
1A -> 2A 0.19094
1A -> 4A -0.68060
1B -> 2B 0.19094
1B -> 4B -0.68060
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 15.9810 eV 77.58 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70515
1B -> 7B 0.70515
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.0792 eV 77.11 nm f=0.8164 <S**2>=0.000
1A -> 5A 0.24372
1A -> 6A 0.66377
1B -> 5B 0.24372
1B -> 6B 0.66377
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 16.0792 eV 77.11 nm f=0.8164 <S**2>=0.000
1A -> 5A 0.66377
1A -> 6A -0.24372
1B -> 5B 0.66377
1B -> 6B -0.24372
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 18.1700 eV 68.24 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70596
1B -> 7B -0.70596
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 18.7097 eV 66.27 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.70241
1B -> 8B 0.70241
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 18.7097 eV 66.27 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70241
1B -> 9B -0.70241
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 19.8757 eV 62.38 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.66095
1A -> 9A 0.25120
1B -> 8B -0.66095
1B -> 9B 0.25120
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:01:16 2021, MaxMem= 33554432 cpu: 8.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 27 3.495993
Leave Link 108 at Tue Feb 23 10:01:16 2021, 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 Tue Feb 23 10:01:16 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:01:16 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:01:16 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:01:16 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:01:16 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.796708947247698
Leave Link 401 at Tue Feb 23 10:01:16 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338442.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.00557762733422
DIIS: error= 1.45D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00557762733422 IErMin= 1 ErrMin= 1.45D-03
ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 5.06D-05
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.45D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.754 Goal= None Shift= 0.000
Gap= 1.754 Goal= None Shift= 0.000
GapD= 1.754 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.41D-05 MaxDP=1.27D-03 OVMax= 3.50D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.00559803845591 Delta-E= -0.000020411122 Rises=F Damp=F
DIIS: error= 6.99D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00559803845591 IErMin= 2 ErrMin= 6.99D-05
ErrMax= 6.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 5.06D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.429D-01 0.104D+01
Coeff: -0.429D-01 0.104D+01
Gap= 0.269 Goal= None Shift= 0.000
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=7.57D-06 MaxDP=1.74D-04 DE=-2.04D-05 OVMax= 2.87D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.00559837793806 Delta-E= -0.000000339482 Rises=F Damp=F
DIIS: error= 5.04D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00559837793806 IErMin= 1 ErrMin= 5.04D-06
ErrMax= 5.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 2.15D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.269 Goal= None Shift= 0.000
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=7.57D-06 MaxDP=1.74D-04 DE=-3.39D-07 OVMax= 2.79D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.00559837929000 Delta-E= -0.000000001352 Rises=F Damp=F
DIIS: error= 7.91D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00559837929000 IErMin= 2 ErrMin= 7.91D-07
ErrMax= 7.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-11 BMatP= 2.15D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.165D+00 0.117D+01
Coeff: -0.165D+00 0.117D+01
Gap= 0.269 Goal= None Shift= 0.000
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=2.35D-07 MaxDP=5.64D-06 DE=-1.35D-09 OVMax= 5.39D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.00559837933300 Delta-E= -0.000000000043 Rises=F Damp=F
DIIS: error= 3.17D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.00559837933300 IErMin= 3 ErrMin= 3.17D-08
ErrMax= 3.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-14 BMatP= 5.09D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.880D-02-0.846D-01 0.108D+01
Coeff: 0.880D-02-0.846D-01 0.108D+01
Gap= 0.269 Goal= None Shift= 0.000
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=7.61D-09 MaxDP=1.84D-07 DE=-4.30D-11 OVMax= 1.64D-07
SCF Done: E(UCAM-B3LYP) = -1.00559837933 A.U. after 5 cycles
NFock= 5 Conv=0.76D-08 -V/T= 2.3468
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.466397874532D-01 PE=-2.414210100717D+00 EE= 3.759301995574D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:01:18 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12504581D+02
**** Warning!!: The largest beta MO coefficient is 0.12504581D+02
Leave Link 801 at Tue Feb 23 10:01:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : 0.395850560185439
Root 2 : 7.735304607479026
Root 3 : 10.950720392188480
Root 4 : 12.052725753187710
Root 5 : 12.617147964580240
Root 6 : 13.819427042991680
Root 7 : 13.819427043001800
Root 8 : 14.066700127669610
Root 9 : 15.653074749898950
Root 10 : 16.025729389730070
Root 11 : 16.025729389737470
Root 12 : 17.875919215585820
Root 13 : 18.486473290971780
Root 14 : 18.486473291865440
Root 15 : 19.667041062123460
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 496803 trying DSYEV.
Root 1 not converged, maximum delta is 0.001193451655939
Root 2 not converged, maximum delta is 0.001847975562185
Root 3 has converged.
Root 4 not converged, maximum delta is 0.003073870862472
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001422519390851
Root 7 not converged, maximum delta is 0.001422519390856
Root 8 not converged, maximum delta is 0.002114196443099
Root 9 not converged, maximum delta is 0.001737372309289
Root 10 not converged, maximum delta is 0.003252416115749
Root 11 not converged, maximum delta is 0.003252416115744
Root 12 not converged, maximum delta is 0.002120223316820
Root 13 not converged, maximum delta is 0.148757804733087
Root 14 not converged, maximum delta is 0.148751563076515
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 0.395458225667336 Change is -0.000392334518103
Root 2 : 7.734900457905247 Change is -0.000404149573779
Root 3 : 10.950461167599430 Change is -0.000259224589041
Root 4 : 12.052037069518160 Change is -0.000688683669544
Root 5 : 12.616829619131820 Change is -0.000318345448415
Root 6 : 13.819043363382760 Change is -0.000383679608925
Root 7 : 13.819043363392860 Change is -0.000383679608937
Root 8 : 14.066184667719900 Change is -0.000515459949709
Root 9 : 15.651012257462080 Change is -0.002062492436876
Root 10 : 16.025290344109620 Change is -0.000439045620448
Root 11 : 16.025290344117020 Change is -0.000439045620457
Root 12 : 17.873119341408540 Change is -0.002799874177286
Root 13 : 18.486159659101350 Change is -0.000313631870432
Root 14 : 18.486159660035360 Change is -0.000313631830079
Root 15 : 19.666817938138080 Change is -0.000223123985371
Iteration 3 Dimension 42 NMult 30 NNew 12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing= 12 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001036462295950
Root 7 not converged, maximum delta is 0.001036462295955
Root 8 has converged.
Root 9 not converged, maximum delta is 0.001902459658450
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.233159316184446
Root 14 not converged, maximum delta is 0.233159028954618
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 0.395456780864899 Change is -0.000001444802437
Root 2 : 7.734893269216730 Change is -0.000007188688517
Root 3 : 10.950461167582790 Change is -0.000000000016645
Root 4 : 12.052032011122830 Change is -0.000005058395337
Root 5 : 12.616829617355060 Change is -0.000000001776760
Root 6 : 13.819041807163320 Change is -0.000001556219435
Root 7 : 13.819041807173460 Change is -0.000001556219392
Root 8 : 14.066179318143070 Change is -0.000005349576835
Root 9 : 15.650864864976110 Change is -0.000147392485972
Root 10 : 16.025289482739820 Change is -0.000000861369808
Root 11 : 16.025289482747280 Change is -0.000000861369733
Root 12 : 17.873114974262320 Change is -0.000004367146212
Root 13 : 18.486158901273870 Change is -0.000000757827481
Root 14 : 18.486158901309220 Change is -0.000000758726144
Root 15 : 19.666817937853750 Change is -0.000000000284334
Iteration 4 Dimension 45 NMult 42 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
DSYEVD-2 returned Info= 91 IAlg= 4 N= 45 NDim= 45 NE2= 331202 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001250784834140
Root 7 not converged, maximum delta is 0.001250784834143
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.047186311549500
Root 14 not converged, maximum delta is 0.047186262938337
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 0.395456780864866 Change is -0.000000000000033
Root 2 : 7.734893269216705 Change is -0.000000000000026
Root 3 : 10.950461167569950 Change is -0.000000000012844
Root 4 : 12.052032011122800 Change is -0.000000000000026
Root 5 : 12.616829617355040 Change is -0.000000000000026
Root 6 : 13.819041807163370 Change is 0.000000000000045
Root 7 : 13.819041807173460 Change is 0.000000000000000
Root 8 : 14.066179318143080 Change is 0.000000000000012
Root 9 : 15.650860179424250 Change is -0.000004685551855
Root 10 : 16.025289482739850 Change is 0.000000000000036
Root 11 : 16.025289482747250 Change is -0.000000000000027
Root 12 : 17.873114974262300 Change is -0.000000000000018
Root 13 : 18.486158900547680 Change is -0.000000000726196
Root 14 : 18.486158900564170 Change is -0.000000000745044
Root 15 : 19.666817935380650 Change is -0.000000002473100
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.5731 6.6210 1.2547
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.5167 0.2670 0.0920
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 1.3216 -0.5805 0.0000 2.0836 0.8180
11 0.5805 1.3216 0.0000 2.0836 0.8180
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3343 0.1117 0.2620
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0250 0.0006 0.0008
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.5783 0.2540 0.0000 0.3989 0.4516
11 -0.2540 -0.5783 0.0000 0.3989 0.4516
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 -0.4440 -1.0108 0.0000
11 1.0108 -0.4440 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1397 -0.8247 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1685 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8761 -0.8761 -0.6861 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0875 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.0108 0.4440
11 0.0000 0.0000 0.0000 0.0000 -0.4440 -1.0108
12 0.2075 0.2075 -2.2331 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.4192 0.2403
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
10 414.9784 -414.9787 0.0000 -0.0001
11 -414.9787 414.9784 0.0000 -0.0001
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8601 0.8601 0.5734
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0129 -0.0129 -0.0086
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.7642 -0.1475 0.0000 0.9117 0.6078
11 -0.1475 -0.7642 0.0000 0.9117 0.6078
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 0.3955 eV 3135.21 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.69828
1A -> 4A -0.10783
1B -> 2B -0.69828
1B -> 4B 0.10783
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.991065609412
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.7349 eV 160.29 nm f=1.2547 <S**2>=0.000
1A -> 2A 0.67969
1A -> 4A 0.19275
1B -> 2B 0.67969
1B -> 4B 0.19275
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.9505 eV 113.22 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70577
1B -> 3B -0.70577
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.0520 eV 102.87 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10959
1A -> 4A -0.69664
1B -> 2B 0.10959
1B -> 4B 0.69664
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.6168 eV 98.27 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70605
1B -> 3B 0.70605
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.8190 eV 89.72 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70667
1B -> 5B 0.70667
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8190 eV 89.72 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70667
1B -> 6B 0.70667
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.0662 eV 88.14 nm f=0.0920 <S**2>=0.000
1A -> 2A 0.19216
1A -> 4A -0.68026
1B -> 2B 0.19216
1B -> 4B -0.68026
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 15.6509 eV 79.22 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70526
1B -> 7B 0.70526
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.0253 eV 77.37 nm f=0.8180 <S**2>=0.000
1A -> 5A 0.68968
1A -> 6A -0.15602
1B -> 5B 0.68968
1B -> 6B -0.15602
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 16.0253 eV 77.37 nm f=0.8180 <S**2>=0.000
1A -> 5A 0.15602
1A -> 6A 0.68968
1B -> 5B 0.15602
1B -> 6B 0.68968
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 17.8731 eV 69.37 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70597
1B -> 7B -0.70597
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 18.4862 eV 67.07 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.33763
1A -> 9A -0.62073
1B -> 8B -0.33762
1B -> 9B 0.62073
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 18.4862 eV 67.07 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.62072
1A -> 9A -0.33763
1B -> 8B 0.62073
1B -> 9B 0.33761
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 19.6668 eV 63.04 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.37901
1A -> 9A -0.59692
1B -> 8B -0.37902
1B -> 9B -0.59691
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:01:26 2021, MaxMem= 33554432 cpu: 7.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 28 3.590480
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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 1.900000( 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
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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 0.2785143203 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.41D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:01:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:01:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.792499541750075
Leave Link 401 at Tue Feb 23 10:01:27 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338442.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.999284854616033
DIIS: error= 1.35D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.999284854616033 IErMin= 1 ErrMin= 1.35D-03
ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-05 BMatP= 4.39D-05
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.35D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.781 Goal= None Shift= 0.000
Gap= 1.781 Goal= None Shift= 0.000
GapD= 1.781 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.30D-05 MaxDP=1.24D-03 OVMax= 3.32D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.999303016858425 Delta-E= -0.000018162242 Rises=F Damp=F
DIIS: error= 6.59D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.999303016858425 IErMin= 2 ErrMin= 6.59D-05
ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 4.39D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.441D-01 0.104D+01
Coeff: -0.441D-01 0.104D+01
Gap= 0.260 Goal= None Shift= 0.000
Gap= 0.260 Goal= None Shift= 0.000
RMSDP=7.57D-06 MaxDP=1.71D-04 DE=-1.82D-05 OVMax= 2.79D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.999302688468432 Delta-E= 0.000000328390 Rises=F Damp=F
DIIS: error= 5.23D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.999302688468432 IErMin= 1 ErrMin= 5.23D-06
ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 1.80D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.260 Goal= None Shift= 0.000
Gap= 0.260 Goal= None Shift= 0.000
RMSDP=7.57D-06 MaxDP=1.71D-04 DE= 3.28D-07 OVMax= 2.64D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.999302689660539 Delta-E= -0.000000001192 Rises=F Damp=F
DIIS: error= 7.88D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.999302689660539 IErMin= 2 ErrMin= 7.88D-07
ErrMax= 7.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-11 BMatP= 1.80D-09
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= 0.260 Goal= None Shift= 0.000
Gap= 0.260 Goal= None Shift= 0.000
RMSDP=2.26D-07 MaxDP=5.52D-06 DE=-1.19D-09 OVMax= 5.09D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.999302689698693 Delta-E= -0.000000000038 Rises=F Damp=F
DIIS: error= 3.17D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.999302689698693 IErMin= 3 ErrMin= 3.17D-08
ErrMax= 3.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-14 BMatP= 4.38D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.115D-01-0.956D-01 0.108D+01
Coeff: 0.115D-01-0.956D-01 0.108D+01
Gap= 0.260 Goal= None Shift= 0.000
Gap= 0.260 Goal= None Shift= 0.000
RMSDP=5.91D-09 MaxDP=1.39D-07 DE=-3.82D-11 OVMax= 1.26D-07
SCF Done: E(UCAM-B3LYP) = -0.999302689699 A.U. after 5 cycles
NFock= 5 Conv=0.59D-08 -V/T= 2.3423
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.444561116415D-01 PE=-2.392048552903D+00 EE= 3.697754312520D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12499911D+02
**** Warning!!: The largest beta MO coefficient is 0.12499911D+02
Leave Link 801 at Tue Feb 23 10:01:28 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : 0.174756595949010
Root 2 : 7.636843844558460
Root 3 : 10.915841353335040
Root 4 : 11.951820311904100
Root 5 : 12.567898292994040
Root 6 : 13.810238971894680
Root 7 : 13.810238971902280
Root 8 : 13.938322934837460
Root 9 : 15.337767571284100
Root 10 : 15.978839857794260
Root 11 : 15.978839857801160
Root 12 : 17.590330996512830
Root 13 : 18.272124084592640
Root 14 : 18.272124085951930
Root 15 : 19.466481460922130
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001085658625153
Root 2 not converged, maximum delta is 0.001737011467097
Root 3 has converged.
Root 4 not converged, maximum delta is 0.003065888803200
Root 5 not converged, maximum delta is 0.001572110324719
Root 6 not converged, maximum delta is 0.003109032862599
Root 7 not converged, maximum delta is 0.003109032862599
Root 8 not converged, maximum delta is 0.002181661219255
Root 9 not converged, maximum delta is 0.003808821252643
Root 10 not converged, maximum delta is 0.001819359131669
Root 11 not converged, maximum delta is 0.001819359131547
Root 12 not converged, maximum delta is 0.002134320684309
Root 13 not converged, maximum delta is 0.496363474331816
Root 14 not converged, maximum delta is 0.496377293579499
Root 15 not converged, maximum delta is 0.001064252739717
Excitation Energies [eV] at current iteration:
Root 1 : 0.174463662031105 Change is -0.000292933917905
Root 2 : 7.636485688833498 Change is -0.000358155724962
Root 3 : 10.915654454955580 Change is -0.000186898379461
Root 4 : 11.951128330754350 Change is -0.000691981149750
Root 5 : 12.567534430001770 Change is -0.000363862992265
Root 6 : 13.809853798709650 Change is -0.000385173185031
Root 7 : 13.809853798717270 Change is -0.000385173185019
Root 8 : 13.937652427410060 Change is -0.000670507427393
Root 9 : 15.336033750918670 Change is -0.001733820365434
Root 10 : 15.978421107346380 Change is -0.000418750447878
Root 11 : 15.978421107353370 Change is -0.000418750447787
Root 12 : 17.587966955412150 Change is -0.002364041100679
Root 13 : 18.271811278603360 Change is -0.000312805989283
Root 14 : 18.271811281506880 Change is -0.000312804445045
Root 15 : 19.466283000487190 Change is -0.000198460434938
Iteration 3 Dimension 44 NMult 30 NNew 14
CISAX will form 14 AO SS matrices at one time.
NMat= 14 NSing= 14 JSym2X= 0.
DSYEVD-2 returned Info= 89 IAlg= 4 N= 44 NDim= 44 NE2= 338729 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.002752876432570
Root 7 not converged, maximum delta is 0.002752876432566
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001216889567704
Root 11 not converged, maximum delta is 0.001216889567701
Root 12 has converged.
Root 13 not converged, maximum delta is 0.170928973082556
Root 14 not converged, maximum delta is 0.170931294607069
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 0.174462571841151 Change is -0.000001090189954
Root 2 : 7.636481324548645 Change is -0.000004364284854
Root 3 : 10.915654282763950 Change is -0.000000172191631
Root 4 : 11.951122900996830 Change is -0.000005429757514
Root 5 : 12.567533843092230 Change is -0.000000586909544
Root 6 : 13.809852285020150 Change is -0.000001513689505
Root 7 : 13.809852285027780 Change is -0.000001513689487
Root 8 : 13.937645661751770 Change is -0.000006765658295
Root 9 : 15.335988018845380 Change is -0.000045732073288
Root 10 : 15.978420448554030 Change is -0.000000658792356
Root 11 : 15.978420448560910 Change is -0.000000658792461
Root 12 : 17.587963231590780 Change is -0.000003723821372
Root 13 : 18.271810616001310 Change is -0.000000662602046
Root 14 : 18.271810616386920 Change is -0.000000665119967
Root 15 : 19.466282663031230 Change is -0.000000337455957
Iteration 4 Dimension 46 NMult 44 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 0.174462571841137 Change is -0.000000000000013
Root 2 : 7.636481324548612 Change is -0.000000000000033
Root 3 : 10.915654282763950 Change is 0.000000000000003
Root 4 : 11.951122900996820 Change is -0.000000000000012
Root 5 : 12.567533843092220 Change is -0.000000000000008
Root 6 : 13.809852285020140 Change is -0.000000000000009
Root 7 : 13.809852285027770 Change is -0.000000000000003
Root 8 : 13.937645661751830 Change is 0.000000000000057
Root 9 : 15.335988018845400 Change is 0.000000000000015
Root 10 : 15.978420448554010 Change is -0.000000000000015
Root 11 : 15.978420448560900 Change is -0.000000000000006
Root 12 : 17.587963231590790 Change is 0.000000000000015
Root 13 : 18.271810615420750 Change is -0.000000000580556
Root 14 : 18.271810615626510 Change is -0.000000000760403
Root 15 : 19.466282663028710 Change is -0.000000000002517
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.44D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.6330 6.9325 1.2970
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.5114 0.2616 0.0893
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 1.2681 -0.6966 0.0000 2.0935 0.8195
11 0.6966 1.2681 0.0000 2.0935 0.8195
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3246 0.1054 0.2503
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0372 0.0014 0.0018
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.5515 0.3030 0.0000 0.3960 0.4496
11 -0.3030 -0.5515 0.0000 0.3960 0.4496
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 -0.5439 -0.9901 0.0000
11 0.9901 -0.5439 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1454 -0.8588 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1656 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8782 -0.8782 -0.6856 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.1337 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -0.9901 0.5439
11 0.0000 0.0000 0.0000 0.0000 -0.5439 -0.9901
12 0.1923 0.1923 -2.2622 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.4317 0.2425
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
10 487.7883 -487.7884 0.0000 0.0000
11 -487.7884 487.7883 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8547 0.8547 0.5698
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0191 -0.0191 -0.0127
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.6994 -0.2111 0.0000 0.9105 0.6070
11 -0.2111 -0.6994 0.0000 0.9105 0.6070
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym 0.1745 eV 7106.64 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.69874
1A -> 4A -0.10494
1B -> 2B -0.69874
1B -> 4B 0.10494
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.992891307876
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.6365 eV 162.36 nm f=1.2970 <S**2>=0.000
1A -> 2A 0.67937
1A -> 4A 0.19390
1B -> 2B 0.67937
1B -> 4B 0.19390
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.9157 eV 113.58 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70584
1B -> 3B -0.70584
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.9511 eV 103.74 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10665
1A -> 4A -0.69713
1B -> 2B 0.10665
1B -> 4B 0.69713
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.5675 eV 98.65 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70603
1B -> 3B 0.70603
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.8099 eV 89.78 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.14226
1A -> 6A -0.69226
1B -> 5B 0.69226
1B -> 6B -0.14225
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8099 eV 89.78 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.69226
1A -> 6A -0.14226
1B -> 5B 0.14225
1B -> 6B 0.69226
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 13.9376 eV 88.96 nm f=0.0893 <S**2>=0.000
1A -> 2A 0.19331
1A -> 4A -0.67994
1B -> 2B 0.19331
1B -> 4B -0.67994
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 15.3360 eV 80.85 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70538
1B -> 7B 0.70538
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.9784 eV 77.59 nm f=0.8195 <S**2>=0.000
1A -> 5A -0.38484
1A -> 6A 0.59321
1B -> 5B 0.59321
1B -> 6B -0.38483
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.9784 eV 77.59 nm f=0.8195 <S**2>=0.000
1A -> 5A 0.59321
1A -> 6A 0.38484
1B -> 5B 0.38483
1B -> 6B 0.59321
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 17.5880 eV 70.49 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70598
1B -> 7B -0.70598
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 18.2718 eV 67.86 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.24328
1A -> 9A 0.66341
1B -> 8B -0.66341
1B -> 9B 0.24329
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 18.2718 eV 67.86 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.66342
1A -> 9A -0.24328
1B -> 8B 0.24329
1B -> 9B 0.66341
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 19.4663 eV 63.69 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.67109
1A -> 9A -0.22271
1B -> 8B -0.22271
1B -> 9B -0.67109
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:01:36 2021, MaxMem= 33554432 cpu: 7.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 29 3.684966
Leave Link 108 at Tue Feb 23 10:01:36 2021, 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 Tue Feb 23 10:01:36 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:01:36 2021, 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= 1.46D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:01:36 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:01:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:01:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.788470126511185
Leave Link 401 at Tue Feb 23 10:01:37 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338442.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.993239271210270
DIIS: error= 1.26D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.993239271210270 IErMin= 1 ErrMin= 1.26D-03
ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 3.83D-05
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.800 Goal= None Shift= 0.000
Gap= 1.800 Goal= None Shift= 0.000
GapD= 1.800 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.24D-05 MaxDP=1.21D-03 OVMax= 3.15D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.993255465317469 Delta-E= -0.000016194107 Rises=F Damp=F
DIIS: error= 6.18D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.993255465317469 IErMin= 2 ErrMin= 6.18D-05
ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 3.83D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.451D-01 0.105D+01
Coeff: -0.451D-01 0.105D+01
Gap= 0.251 Goal= None Shift= 0.000
Gap= 0.251 Goal= None Shift= 0.000
RMSDP=7.59D-06 MaxDP=1.68D-04 DE=-1.62D-05 OVMax= 2.70D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.993254395635547 Delta-E= 0.000001069682 Rises=F Damp=F
DIIS: error= 5.69D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.993254395635547 IErMin= 1 ErrMin= 5.69D-06
ErrMax= 5.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 1.62D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.251 Goal= None Shift= 0.000
Gap= 0.251 Goal= None Shift= 0.000
RMSDP=7.59D-06 MaxDP=1.68D-04 DE= 1.07D-06 OVMax= 2.49D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.993254396677121 Delta-E= -0.000000001042 Rises=F Damp=F
DIIS: error= 7.85D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.993254396677121 IErMin= 2 ErrMin= 7.85D-07
ErrMax= 7.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 1.62D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.164D+00 0.116D+01
Coeff: -0.164D+00 0.116D+01
Gap= 0.251 Goal= None Shift= 0.000
Gap= 0.251 Goal= None Shift= 0.000
RMSDP=2.14D-07 MaxDP=5.25D-06 DE=-1.04D-09 OVMax= 4.72D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.993254396710277 Delta-E= -0.000000000033 Rises=F Damp=F
DIIS: error= 3.19D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.993254396710277 IErMin= 3 ErrMin= 3.19D-08
ErrMax= 3.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-14 BMatP= 3.80D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.966D-02-0.897D-01 0.108D+01
Coeff: 0.966D-02-0.897D-01 0.108D+01
Gap= 0.251 Goal= None Shift= 0.000
Gap= 0.251 Goal= None Shift= 0.000
RMSDP=6.49D-09 MaxDP=1.52D-07 DE=-3.32D-11 OVMax= 1.40D-07
SCF Done: E(UCAM-B3LYP) = -0.993254396710 A.U. after 5 cycles
NFock= 5 Conv=0.65D-08 -V/T= 2.3372
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.427847668612D-01 PE=-2.371283039645D+00 EE= 3.638709485915D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:01:38 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12495557D+02
**** Warning!!: The largest beta MO coefficient is 0.12495557D+02
Leave Link 801 at Tue Feb 23 10:01:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -0.033409953133200
Root 2 : 7.546048804342353
Root 3 : 10.883217931290050
Root 4 : 11.857706655830950
Root 5 : 12.522344396185480
Root 6 : 13.807331252055630
Root 7 : 13.807331252063610
Root 8 : 13.819783589036400
Root 9 : 15.039700370121060
Root 10 : 15.938606257354230
Root 11 : 15.938606257363320
Root 12 : 17.318392456314000
Root 13 : 18.066543291734500
Root 14 : 18.066543315667030
Root 15 : 19.273918776062710
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001007249928497
Root 2 not converged, maximum delta is 0.001643106448200
Root 3 has converged.
Root 4 not converged, maximum delta is 0.003098030241543
Root 5 not converged, maximum delta is 0.002127741661458
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.002436357021160
Root 9 not converged, maximum delta is 0.003002003340187
Root 10 not converged, maximum delta is 0.001498736540088
Root 11 not converged, maximum delta is 0.001498736540129
Root 12 not converged, maximum delta is 0.002049756784041
Root 13 not converged, maximum delta is 0.128669200569720
Root 14 not converged, maximum delta is 0.128668650924222
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.033646357482802 Change is -0.000236404349603
Root 2 : 7.545731159682052 Change is -0.000317644660302
Root 3 : 10.883034243695260 Change is -0.000183687594790
Root 4 : 11.856929277183830 Change is -0.000777378647123
Root 5 : 12.521900932671540 Change is -0.000443463513931
Root 6 : 13.806960300151430 Change is -0.000370951904199
Root 7 : 13.806960300159400 Change is -0.000370951904217
Root 8 : 13.819217839311190 Change is -0.000565749725212
Root 9 : 15.038063403981310 Change is -0.001636966139746
Root 10 : 15.938251522737660 Change is -0.000354734616572
Root 11 : 15.938251522746740 Change is -0.000354734616578
Root 12 : 17.316488783160610 Change is -0.001903673153387
Root 13 : 18.066270257747270 Change is -0.000273033987235
Root 14 : 18.066270257786830 Change is -0.000273057880193
Root 15 : 19.273758099925760 Change is -0.000160676136950
Iteration 3 Dimension 41 NMult 30 NNew 11
CISAX will form 11 AO SS matrices at one time.
NMat= 11 NSing= 11 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001803295103596
Root 11 not converged, maximum delta is 0.001803295103596
Root 12 has converged.
Root 13 not converged, maximum delta is 0.310292608522027
Root 14 not converged, maximum delta is 0.310291509908004
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.033647027206714 Change is -0.000000669723912
Root 2 : 7.545728297553893 Change is -0.000002862128158
Root 3 : 10.883033873244990 Change is -0.000000370450267
Root 4 : 11.856923503560580 Change is -0.000005773623249
Root 5 : 12.521900176648500 Change is -0.000000756023041
Root 6 : 13.806960300151470 Change is 0.000000000000036
Root 7 : 13.806960300159390 Change is -0.000000000000006
Root 8 : 13.819211535264840 Change is -0.000006304046347
Root 9 : 15.038055166839960 Change is -0.000008237141355
Root 10 : 15.938251047005600 Change is -0.000000475732054
Root 11 : 15.938251047014720 Change is -0.000000475732024
Root 12 : 17.316484663711670 Change is -0.000004119448936
Root 13 : 18.066269672151830 Change is -0.000000585595440
Root 14 : 18.066269672211440 Change is -0.000000585575398
Root 15 : 19.273758099925710 Change is -0.000000000000042
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.6927 7.2508 1.3404
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.5077 0.2577 0.0873
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 1.4272 -0.2555 0.0000 2.1023 0.8209
11 0.2555 1.4272 0.0000 2.1023 0.8209
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3151 0.0993 0.2387
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0487 0.0024 0.0031
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.6173 0.1105 0.0000 0.3932 0.4476
11 -0.1105 -0.6173 0.0000 0.3932 0.4476
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 -0.2036 -1.1373 0.0000
11 1.1373 -0.2036 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1512 -0.8930 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1613 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8800 -0.8800 -0.6826 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.1795 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.1373 0.2036
11 0.0000 0.0000 0.0000 0.0000 -0.2036 -1.1373
12 0.1758 0.1758 -2.2919 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.4445 0.2446
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
10 205.5237 -205.5237 0.0000 0.0000
11 -205.5237 205.5237 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8486 0.8486 0.5657
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0247 -0.0247 -0.0165
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.8810 -0.0282 0.0000 0.9092 0.6062
11 -0.0282 -0.8810 0.0000 0.9092 0.6062
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym -0.0336 eV -36848.48 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.69915
1A -> 4A -0.10227
1B -> 2B -0.69915
1B -> 4B 0.10227
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.994490902262
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.5457 eV 164.31 nm f=1.3404 <S**2>=0.000
1A -> 2A 0.67905
1A -> 4A 0.19500
1B -> 2B 0.67905
1B -> 4B 0.19500
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.8830 eV 113.92 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70591
1B -> 3B -0.70591
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.8569 eV 104.57 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10393
1A -> 4A -0.69757
1B -> 2B 0.10393
1B -> 4B 0.69757
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.5219 eV 99.01 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70602
1B -> 3B 0.70602
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.8070 eV 89.80 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.13820
1A -> 6A -0.69310
1B -> 5B 0.69310
1B -> 6B 0.13817
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8070 eV 89.80 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.69310
1A -> 6A 0.13820
1B -> 5B -0.13817
1B -> 6B 0.69310
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 13.8192 eV 89.72 nm f=0.0873 <S**2>=0.000
1A -> 2A 0.19441
1A -> 4A -0.67962
1B -> 2B 0.19441
1B -> 4B -0.67962
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 15.0381 eV 82.45 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70549
1B -> 7B 0.70549
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.9383 eV 77.79 nm f=0.8209 <S**2>=0.000
1A -> 6A 0.70530
1B -> 5B 0.70530
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.9383 eV 77.79 nm f=0.8209 <S**2>=0.000
1A -> 5A 0.70530
1B -> 6B 0.70530
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 17.3165 eV 71.60 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70598
1B -> 7B -0.70598
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 18.0663 eV 68.63 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.58296
1A -> 9A 0.39934
1B -> 8B -0.58296
1B -> 9B -0.39934
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 18.0663 eV 68.63 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.39934
1A -> 9A -0.58296
1B -> 8B -0.39934
1B -> 9B 0.58296
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 19.2738 eV 64.33 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.41404
1A -> 9A -0.57318
1B -> 8B 0.41405
1B -> 9B -0.57318
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:01:45 2021, MaxMem= 33554432 cpu: 7.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 30 3.779452
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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 2.000000( 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
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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 0.2645886043 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:01:46 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:01:46 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:01:46 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:01:46 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.784615581338396
Leave Link 401 at Tue Feb 23 10:01:46 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338442.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.987434333917664
DIIS: error= 1.18D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.987434333917664 IErMin= 1 ErrMin= 1.18D-03
ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 3.35D-05
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.811 Goal= None Shift= 0.000
Gap= 1.811 Goal= None Shift= 0.000
GapD= 1.811 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.21D-05 MaxDP=1.18D-03 OVMax= 2.99D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.987448806443101 Delta-E= -0.000014472525 Rises=F Damp=F
DIIS: error= 5.79D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.987448806443101 IErMin= 2 ErrMin= 5.79D-05
ErrMax= 5.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 3.35D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.460D-01 0.105D+01
Coeff: -0.460D-01 0.105D+01
Gap= 0.243 Goal= None Shift= 0.000
Gap= 0.243 Goal= None Shift= 0.000
RMSDP=7.61D-06 MaxDP=1.65D-04 DE=-1.45D-05 OVMax= 2.62D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.987447389015627 Delta-E= 0.000001417427 Rises=F Damp=F
DIIS: error= 5.69D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.987447389015627 IErMin= 1 ErrMin= 5.69D-06
ErrMax= 5.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 1.44D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.243 Goal= None Shift= 0.000
Gap= 0.243 Goal= None Shift= 0.000
RMSDP=7.61D-06 MaxDP=1.65D-04 DE= 1.42D-06 OVMax= 2.28D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.987447389893525 Delta-E= -0.000000000878 Rises=F Damp=F
DIIS: error= 7.47D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.987447389893525 IErMin= 2 ErrMin= 7.47D-07
ErrMax= 7.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 1.44D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.158D+00 0.116D+01
Coeff: -0.158D+00 0.116D+01
Gap= 0.243 Goal= None Shift= 0.000
Gap= 0.243 Goal= None Shift= 0.000
RMSDP=1.98D-07 MaxDP=4.85D-06 DE=-8.78D-10 OVMax= 4.30D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.987447389921737 Delta-E= -0.000000000028 Rises=F Damp=F
DIIS: error= 2.72D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.987447389921737 IErMin= 3 ErrMin= 2.72D-08
ErrMax= 2.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-14 BMatP= 3.22D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.968D-02-0.947D-01 0.109D+01
Coeff: 0.968D-02-0.947D-01 0.109D+01
Gap= 0.243 Goal= None Shift= 0.000
Gap= 0.243 Goal= None Shift= 0.000
RMSDP=7.00D-09 MaxDP=1.60D-07 DE=-2.82D-11 OVMax= 1.47D-07
SCF Done: E(UCAM-B3LYP) = -0.987447389922 A.U. after 5 cycles
NFock= 5 Conv=0.70D-08 -V/T= 2.3316
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.415760696432D-01 PE=-2.351817708977D+00 EE= 3.582056451172D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:01:47 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12489715D+02
**** Warning!!: The largest beta MO coefficient is 0.12489715D+02
Leave Link 801 at Tue Feb 23 10:01:47 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 6 was old state 8
New state 7 was old state 6
New state 8 was old state 7
Excitation Energies [eV] at current iteration:
Root 1 : -0.229513108654258
Root 2 : 7.462461009586445
Root 3 : 10.852160252738130
Root 4 : 11.769689161608190
Root 5 : 12.479916779508130
Root 6 : 13.710668524110130
Root 7 : 13.810296972594610
Root 8 : 13.810296972604470
Root 9 : 14.759940147909530
Root 10 : 15.904820086709700
Root 11 : 15.904820086718620
Root 12 : 17.061805288729870
Root 13 : 17.869492044228160
Root 14 : 17.869492045441790
Root 15 : 19.089148542721200
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001544549868752
Root 3 not converged, maximum delta is 0.001384554226692
Root 4 not converged, maximum delta is 0.003059770935401
Root 5 not converged, maximum delta is 0.002668088237951
Root 6 not converged, maximum delta is 0.002755681438305
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.002755614102091
Root 10 not converged, maximum delta is 0.001724815101892
Root 11 not converged, maximum delta is 0.001724815101839
Root 12 not converged, maximum delta is 0.002860385305319
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.490769730885255
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.490776958633756
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.229687592181781 Change is -0.000174483527523
Root 2 : 7.462214149197791 Change is -0.000246860388654
Root 3 : 10.851878143882160 Change is -0.000282108855969
Root 4 : 11.768926373737190 Change is -0.000762787871003
Root 5 : 12.479312754245490 Change is -0.000604025262645
Root 6 : 13.710079934738250 Change is -0.000588589371885
Root 7 : 13.809931354719130 Change is -0.000365617875479
Root 8 : 13.809931354729000 Change is -0.000365617875467
Root 9 : 14.758290382988390 Change is -0.001649764921140
Root 10 : 15.904494834258780 Change is -0.000325252450917
Root 11 : 15.904494834267730 Change is -0.000325252450887
Root 12 : 17.059877209669760 Change is -0.001928079060110
Root 13 : 17.869273582955120 Change is -0.000218462486666
Root 14 : 17.869273589909870 Change is -0.000218454318290
Root 15 : 19.089008639430160 Change is -0.000139903291037
Iteration 3 Dimension 41 NMult 30 NNew 11
CISAX will form 11 AO SS matrices at one time.
NMat= 11 NSing= 11 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.186729599027081
Root 14 not converged, maximum delta is 0.186730003823605
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.229687815743460 Change is -0.000000223561678
Root 2 : 7.462212687020955 Change is -0.000001462176836
Root 3 : 10.851876862538980 Change is -0.000001281343182
Root 4 : 11.768919637428530 Change is -0.000006736308659
Root 5 : 12.479312036559460 Change is -0.000000717686025
Root 6 : 13.710074017687950 Change is -0.000005917050298
Root 7 : 13.809931318359680 Change is -0.000000036359453
Root 8 : 13.809931318369540 Change is -0.000000036359465
Root 9 : 14.758279917181110 Change is -0.000010465807284
Root 10 : 15.904494390372180 Change is -0.000000443886606
Root 11 : 15.904494390381180 Change is -0.000000443886552
Root 12 : 17.059872136490260 Change is -0.000005073179506
Root 13 : 17.869273164949930 Change is -0.000000418005198
Root 14 : 17.869273164975400 Change is -0.000000424934464
Root 15 : 19.089008637832690 Change is -0.000000001597470
Iteration 4 Dimension 42 NMult 41 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.009074221868585
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.009073668697192
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.229687815743484 Change is -0.000000000000024
Root 2 : 7.462212687020930 Change is -0.000000000000024
Root 3 : 10.851876862538970 Change is -0.000000000000012
Root 4 : 11.768919637428550 Change is 0.000000000000018
Root 5 : 12.479312036559430 Change is -0.000000000000036
Root 6 : 13.710074017687980 Change is 0.000000000000030
Root 7 : 13.809931318359620 Change is -0.000000000000060
Root 8 : 13.809931318369480 Change is -0.000000000000060
Root 9 : 14.758279917181070 Change is -0.000000000000036
Root 10 : 15.904494390372140 Change is -0.000000000000036
Root 11 : 15.904494390381050 Change is -0.000000000000127
Root 12 : 17.059872136490230 Change is -0.000000000000024
Root 13 : 17.869273164598530 Change is -0.000000000376873
Root 14 : 17.869273164949920 Change is -0.000000000000006
Root 15 : 19.089008635845010 Change is -0.000000001987677
Convergence on energies, max DE= 1.99D-09.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.44D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.7525 7.5761 1.3851
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.5053 0.2554 0.0858
7 0.0000 0.0000 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 1.3800 -0.4535 0.0000 2.1101 0.8222
11 0.4535 1.3800 0.0000 2.1101 0.8222
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3058 0.0935 0.2273
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0594 0.0035 0.0047
7 0.0000 0.0000 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 -0.5938 0.1952 0.0000 0.3907 0.4456
11 -0.1952 -0.5938 0.0000 0.3907 0.4456
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 -0.3688 -1.1221 0.0000
11 1.1221 -0.3688 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1570 -0.9272 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1557 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8813 -0.8813 -0.6768 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.2246 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.1221 0.3688
11 0.0000 0.0000 0.0000 0.0000 -0.3688 -1.1221
12 0.1580 0.1580 -2.3220 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.4577 0.2468
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
10 359.8926 -359.8927 0.0000 0.0000
11 -359.8927 359.8926 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8416 0.8416 0.5611
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0300 -0.0300 -0.0200
7 0.0000 0.0000 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 -0.8195 -0.0885 0.0000 0.9080 0.6053
11 -0.0885 -0.8195 0.0000 0.9080 0.6053
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym -0.2297 eV -5397.94 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.69953
1B -> 2B -0.69953
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.995888262202
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.4622 eV 166.15 nm f=1.3851 <S**2>=0.000
1A -> 2A 0.67874
1A -> 4A 0.19608
1B -> 2B 0.67874
1B -> 4B 0.19608
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.8519 eV 114.25 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70596
1B -> 3B -0.70596
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.7689 eV 105.35 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10140
1A -> 4A -0.69796
1B -> 2B 0.10140
1B -> 4B 0.69796
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.4793 eV 99.35 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70601
1B -> 3B 0.70601
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.7101 eV 90.43 nm f=0.0858 <S**2>=0.000
1A -> 2A 0.19550
1A -> 4A -0.67931
1B -> 2B 0.19550
1B -> 4B -0.67931
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8099 eV 89.78 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.55166
1A -> 6A -0.44178
1B -> 5B -0.40962
1B -> 6B 0.57595
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8099 eV 89.78 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.44178
1A -> 6A -0.55166
1B -> 5B 0.57595
1B -> 6B 0.40962
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.7583 eV 84.01 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70560
1B -> 7B 0.70560
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.9045 eV 77.96 nm f=0.8222 <S**2>=0.000
1A -> 5A 0.64235
1A -> 6A 0.29560
1B -> 5B -0.53687
1B -> 6B 0.46018
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.9045 eV 77.96 nm f=0.8222 <S**2>=0.000
1A -> 5A -0.29560
1A -> 6A 0.64235
1B -> 5B 0.46018
1B -> 6B 0.53687
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 17.0599 eV 72.68 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70598
1B -> 7B -0.70598
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 17.8693 eV 69.38 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.13620
1A -> 9A -0.69338
1B -> 8B 0.58745
1B -> 9B 0.39272
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 17.8693 eV 69.38 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.69338
1A -> 9A 0.13620
1B -> 8B 0.39272
1B -> 9B -0.58745
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 19.0890 eV 64.95 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.26317
1A -> 9A -0.65628
1B -> 8B -0.65075
1B -> 9B -0.27657
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 31 3.873939
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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 2.050000( 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
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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 0.2581352237 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.54D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:01:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:01:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.780930647815395
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338442.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.981863336442625
DIIS: error= 1.11D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.981863336442625 IErMin= 1 ErrMin= 1.11D-03
ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 2.95D-05
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.811 Goal= None Shift= 0.000
Gap= 1.811 Goal= None Shift= 0.000
GapD= 1.811 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.21D-05 MaxDP=1.16D-03 OVMax= 2.84D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.981876299328737 Delta-E= -0.000012962886 Rises=F Damp=F
DIIS: error= 5.40D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.981876299328737 IErMin= 2 ErrMin= 5.40D-05
ErrMax= 5.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 2.95D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.467D-01 0.105D+01
Coeff: -0.467D-01 0.105D+01
Gap= 0.235 Goal= None Shift= 0.000
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=7.62D-06 MaxDP=1.63D-04 DE=-1.30D-05 OVMax= 2.53D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.981875103312421 Delta-E= 0.000001196016 Rises=F Damp=F
DIIS: error= 5.18D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.981875103312421 IErMin= 1 ErrMin= 5.18D-06
ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 1.47D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.235 Goal= None Shift= 0.000
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=7.62D-06 MaxDP=1.63D-04 DE= 1.20D-06 OVMax= 2.03D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.981875104021925 Delta-E= -0.000000000710 Rises=F Damp=F
DIIS: error= 6.79D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.981875104021925 IErMin= 2 ErrMin= 6.79D-07
ErrMax= 6.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 1.47D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.127D+00 0.113D+01
Coeff: -0.127D+00 0.113D+01
Gap= 0.235 Goal= None Shift= 0.000
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=1.72D-07 MaxDP=4.30D-06 DE=-7.10D-10 OVMax= 3.72D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.981875104044676 Delta-E= -0.000000000023 Rises=F Damp=F
DIIS: error= 3.59D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.981875104044676 IErMin= 3 ErrMin= 3.59D-08
ErrMax= 3.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-14 BMatP= 2.61D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.829D-02-0.115D+00 0.111D+01
Coeff: 0.829D-02-0.115D+00 0.111D+01
Gap= 0.235 Goal= None Shift= 0.000
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=1.14D-08 MaxDP=2.60D-07 DE=-2.28D-11 OVMax= 2.31D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.981875104045023 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.56D-10 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.981875104045023 IErMin= 4 ErrMin= 4.56D-10
ErrMax= 4.56D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-17 BMatP= 9.86D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.526D-03 0.764D-02-0.764D-01 0.107D+01
Coeff: -0.526D-03 0.764D-02-0.764D-01 0.107D+01
Gap= 0.235 Goal= None Shift= 0.000
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=3.87D-11 MaxDP=6.43D-10 DE=-3.48D-13 OVMax= 9.35D-10
SCF Done: E(UCAM-B3LYP) = -0.981875104045 A.U. after 6 cycles
NFock= 6 Conv=0.39D-10 -V/T= 2.3255
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.407845406865D-01 PE=-2.333563731531D+00 EE= 3.527688630974D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12480939D+02
**** Warning!!: The largest beta MO coefficient is 0.12480939D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -0.414282700154026
Root 2 : 7.385733792607278
Root 3 : 10.821602068570130
Root 4 : 11.687469948611250
Root 5 : 12.439631739049990
Root 6 : 13.610117261515190
Root 7 : 13.818693740968640
Root 8 : 13.818693740976680
Root 9 : 14.498869085089250
Root 10 : 15.877205428413960
Root 11 : 15.877205428419780
Root 12 : 16.820575166133550
Root 13 : 17.680807659976580
Root 14 : 17.680807815906180
Root 15 : 18.911988566847240
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001440957631575
Root 3 not converged, maximum delta is 0.001753243576568
Root 4 not converged, maximum delta is 0.003006234323354
Root 5 not converged, maximum delta is 0.003068245032135
Root 6 not converged, maximum delta is 0.002989712726614
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.002821776637351
Root 10 not converged, maximum delta is 0.001696561117943
Root 11 not converged, maximum delta is 0.001696561117941
Root 12 not converged, maximum delta is 0.003979855497942
Root 13 not converged, maximum delta is 0.072790015232586
Root 14 not converged, maximum delta is 0.072793720509649
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.414431135034168 Change is -0.000148434880142
Root 2 : 7.385521814365958 Change is -0.000211978241319
Root 3 : 10.821214825705560 Change is -0.000387242864569
Root 4 : 11.686650056550720 Change is -0.000819892060531
Root 5 : 12.438913739894400 Change is -0.000717999155588
Root 6 : 13.609505813624270 Change is -0.000611447890926
Root 7 : 13.818352310896950 Change is -0.000341430071695
Root 8 : 13.818352310905010 Change is -0.000341430071671
Root 9 : 14.497260672790930 Change is -0.001608412298317
Root 10 : 15.876898700032350 Change is -0.000306728381614
Root 11 : 15.876898700038170 Change is -0.000306728381608
Root 12 : 16.818324218524150 Change is -0.002250947609391
Root 13 : 17.680620372027300 Change is -0.000187287949280
Root 14 : 17.680620378020430 Change is -0.000187437885757
Root 15 : 18.911871761429100 Change is -0.000116805418147
Iteration 3 Dimension 41 NMult 30 NNew 11
CISAX will form 11 AO SS matrices at one time.
NMat= 11 NSing= 11 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001560968123144
Root 11 not converged, maximum delta is 0.001560968123143
Root 12 has converged.
Root 13 not converged, maximum delta is 0.153428563496701
Root 14 not converged, maximum delta is 0.153427286218378
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.414431278923590 Change is -0.000000143889421
Root 2 : 7.385520739369914 Change is -0.000001074996044
Root 3 : 10.821213640080170 Change is -0.000001185625391
Root 4 : 11.686642015246300 Change is -0.000008041304418
Root 5 : 12.438913253061390 Change is -0.000000486833014
Root 6 : 13.609499758594350 Change is -0.000006055029911
Root 7 : 13.818352306337360 Change is -0.000000004559587
Root 8 : 13.818352306345370 Change is -0.000000004559647
Root 9 : 14.497250492520070 Change is -0.000010180270861
Root 10 : 15.876898265022360 Change is -0.000000435009988
Root 11 : 15.876898265028170 Change is -0.000000435009994
Root 12 : 16.818318607064740 Change is -0.000005611459417
Root 13 : 17.680620230225500 Change is -0.000000141801804
Root 14 : 17.680620230382530 Change is -0.000000147637896
Root 15 : 18.911871755478360 Change is -0.000000005950735
Iteration 4 Dimension 42 NMult 41 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001028097896562
Root 11 not converged, maximum delta is 0.001028097896569
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.003730857540867
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.003728744006842
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.414431278923544 Change is 0.000000000000045
Root 2 : 7.385520739369927 Change is 0.000000000000012
Root 3 : 10.821213640080200 Change is 0.000000000000030
Root 4 : 11.686642015246280 Change is -0.000000000000024
Root 5 : 12.438913253061400 Change is 0.000000000000012
Root 6 : 13.609499758594340 Change is -0.000000000000012
Root 7 : 13.818352306337310 Change is -0.000000000000048
Root 8 : 13.818352306345400 Change is 0.000000000000036
Root 9 : 14.497250492520090 Change is 0.000000000000018
Root 10 : 15.876898265022380 Change is 0.000000000000018
Root 11 : 15.876898265028180 Change is 0.000000000000006
Root 12 : 16.818318607064810 Change is 0.000000000000073
Root 13 : 17.680620229997870 Change is -0.000000000384667
Root 14 : 17.680620230225440 Change is -0.000000000000054
Root 15 : 18.911871755368080 Change is -0.000000000110281
Convergence on energies, max DE= 3.85D-10.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.89D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.8122 7.9085 1.4310
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.5045 0.2545 0.0849
7 0.0000 0.0000 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 1.3436 -0.5582 0.0000 2.1169 0.8234
11 0.5582 1.3436 0.0000 2.1169 0.8234
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2966 0.0880 0.2161
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0694 0.0048 0.0064
7 0.0000 0.0000 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 -0.5755 0.2391 0.0000 0.3883 0.4437
11 -0.2391 -0.5755 0.0000 0.3883 0.4437
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 -0.4631 -1.1147 0.0000
11 1.1147 -0.4631 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1628 -0.9614 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1489 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8821 -0.8821 -0.6680 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.2690 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.1147 0.4631
11 0.0000 0.0000 0.0000 0.0000 -0.4631 -1.1147
12 0.1391 0.1391 -2.3526 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.4711 0.2491
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
10 440.0396 -440.0396 0.0000 0.0000
11 -440.0396 440.0396 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8340 0.8340 0.5560
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0350 -0.0350 -0.0234
7 0.0000 0.0000 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 -0.7732 -0.1335 0.0000 0.9067 0.6045
11 -0.1335 -0.7732 0.0000 0.9067 0.6045
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym -0.4144 eV -2991.67 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.69987
1B -> 2B -0.69987
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.997105173969
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.3855 eV 167.87 nm f=1.4310 <S**2>=0.000
1A -> 2A 0.67842
1A -> 4A 0.19716
1B -> 2B 0.67842
1B -> 4B 0.19716
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.8212 eV 114.58 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70598
1B -> 3B -0.70598
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.6866 eV 106.09 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.69833
1B -> 4B 0.69833
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.4389 eV 99.67 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70600
1B -> 3B 0.70600
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.6095 eV 91.10 nm f=0.0849 <S**2>=0.000
1A -> 2A 0.19658
1A -> 4A -0.67900
1B -> 2B 0.19658
1B -> 4B -0.67900
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8184 eV 89.72 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.67739
1A -> 6A 0.20166
1B -> 5B -0.17880
1B -> 6B 0.68378
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8184 eV 89.72 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.20166
1A -> 6A -0.67739
1B -> 5B 0.68378
1B -> 6B 0.17880
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4973 eV 85.52 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70570
1B -> 7B 0.70570
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8769 eV 78.09 nm f=0.8234 <S**2>=0.000
1A -> 5A 0.55808
1A -> 6A -0.43421
1B -> 5B -0.41523
1B -> 6B 0.57235
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8769 eV 78.09 nm f=0.8234 <S**2>=0.000
1A -> 5A 0.43421
1A -> 6A 0.55808
1B -> 5B 0.57235
1B -> 6B 0.41523
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 16.8183 eV 73.72 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70599
1B -> 7B -0.70599
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 17.6806 eV 70.12 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.59494
1A -> 9A 0.38130
1B -> 8B 0.69285
1B -> 9B 0.13894
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 17.6806 eV 70.12 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.38130
1A -> 9A 0.59494
1B -> 8B 0.13893
1B -> 9B -0.69285
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 18.9119 eV 65.56 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.59559
1A -> 9A 0.38110
1B -> 8B -0.69318
1B -> 9B -0.13953
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:02:05 2021, MaxMem= 33554432 cpu: 7.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 32 3.968425
Leave Link 108 at Tue Feb 23 10:02:05 2021, 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 Tue Feb 23 10:02:05 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:02:05 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:02:05 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:02:05 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:02:05 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.777409969188413
Leave Link 401 at Tue Feb 23 10:02:05 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338386.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.976519617264628
DIIS: error= 1.04D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.976519617264628 IErMin= 1 ErrMin= 1.04D-03
ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 2.61D-05
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.801 Goal= None Shift= 0.000
Gap= 1.801 Goal= None Shift= 0.000
GapD= 1.801 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.19D-05 MaxDP=1.14D-03 OVMax= 2.71D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.976531246983536 Delta-E= -0.000011629719 Rises=F Damp=F
DIIS: error= 5.02D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.976531246983536 IErMin= 2 ErrMin= 5.02D-05
ErrMax= 5.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-08 BMatP= 2.61D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.472D-01 0.105D+01
Coeff: -0.472D-01 0.105D+01
Gap= 0.228 Goal= None Shift= 0.000
Gap= 0.228 Goal= None Shift= 0.000
RMSDP=7.59D-06 MaxDP=1.61D-04 DE=-1.16D-05 OVMax= 2.44D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.976530625057003 Delta-E= 0.000000621927 Rises=F Damp=F
DIIS: error= 7.93D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.976530625057003 IErMin= 1 ErrMin= 7.93D-06
ErrMax= 7.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 2.84D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.228 Goal= None Shift= 0.000
Gap= 0.228 Goal= None Shift= 0.000
RMSDP=7.59D-06 MaxDP=1.61D-04 DE= 6.22D-07 OVMax= 1.76D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.976530625659574 Delta-E= -0.000000000603 Rises=F Damp=F
DIIS: error= 6.08D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.976530625659574 IErMin= 2 ErrMin= 6.08D-07
ErrMax= 6.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 2.84D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.612D-01 0.106D+01
Coeff: -0.612D-01 0.106D+01
Gap= 0.228 Goal= None Shift= 0.000
Gap= 0.228 Goal= None Shift= 0.000
RMSDP=1.41D-07 MaxDP=3.64D-06 DE=-6.03D-10 OVMax= 3.03D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.976530625676918 Delta-E= -0.000000000017 Rises=F Damp=F
DIIS: error= 6.35D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.976530625676918 IErMin= 3 ErrMin= 6.35D-08
ErrMax= 6.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-13 BMatP= 2.06D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.567D-02-0.166D+00 0.116D+01
Coeff: 0.567D-02-0.166D+00 0.116D+01
Gap= 0.228 Goal= None Shift= 0.000
Gap= 0.228 Goal= None Shift= 0.000
RMSDP=1.88D-08 MaxDP=4.56D-07 DE=-1.73D-11 OVMax= 3.86D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.976530625677589 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 5.01D-10 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.976530625677589 IErMin= 4 ErrMin= 5.01D-10
ErrMax= 5.01D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-18 BMatP= 2.48D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.193D-03 0.606D-02-0.447D-01 0.104D+01
Coeff: -0.193D-03 0.606D-02-0.447D-01 0.104D+01
Gap= 0.228 Goal= None Shift= 0.000
Gap= 0.228 Goal= None Shift= 0.000
RMSDP=9.53D-11 MaxDP=1.28D-09 DE=-6.71D-13 OVMax= 7.43D-10
SCF Done: E(UCAM-B3LYP) = -0.976530625678 A.U. after 6 cycles
NFock= 6 Conv=0.95D-10 -V/T= 2.3190
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.403684937030D-01 PE=-2.316438794149D+00 EE= 3.475505278209D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:02:07 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12468426D+02
**** Warning!!: The largest beta MO coefficient is 0.12468426D+02
Leave Link 801 at Tue Feb 23 10:02:07 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -0.588480277295150
Root 2 : 7.315431678106877
Root 3 : 10.790525765547370
Root 4 : 11.610434290229610
Root 5 : 12.400592146101340
Root 6 : 13.517468119935770
Root 7 : 13.832110480177640
Root 8 : 13.832110480187860
Root 9 : 14.256713229684790
Root 10 : 15.855354539710210
Root 11 : 15.855354539718800
Root 12 : 16.593476921886630
Root 13 : 17.500320074854880
Root 14 : 17.500320205943650
Root 15 : 18.742319403506970
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001340101258268
Root 3 not converged, maximum delta is 0.001984977247686
Root 4 not converged, maximum delta is 0.002956728910310
Root 5 not converged, maximum delta is 0.003247435583476
Root 6 not converged, maximum delta is 0.003216053631328
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.003516118220017
Root 10 not converged, maximum delta is 0.001040420056937
Root 11 not converged, maximum delta is 0.001040420056755
Root 12 not converged, maximum delta is 0.004867996709314
Root 13 not converged, maximum delta is 0.141804475850952
Root 14 not converged, maximum delta is 0.141803677753777
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.588604711238512 Change is -0.000124433943363
Root 2 : 7.315249629400720 Change is -0.000182048706157
Root 3 : 10.789967037491330 Change is -0.000558728056041
Root 4 : 11.609679129368430 Change is -0.000755160861189
Root 5 : 12.399793024902330 Change is -0.000799121199015
Root 6 : 13.516833950317920 Change is -0.000634169617852
Root 7 : 13.831804825806900 Change is -0.000305654370741
Root 8 : 13.831804825817150 Change is -0.000305654370711
Root 9 : 14.254864097212430 Change is -0.001849132472359
Root 10 : 15.855215414912770 Change is -0.000139124797431
Root 11 : 15.855215414921400 Change is -0.000139124797395
Root 12 : 16.590967003580370 Change is -0.002509918306253
Root 13 : 17.500143554424820 Change is -0.000176520430060
Root 14 : 17.500143554606470 Change is -0.000176651337184
Root 15 : 18.742223192143460 Change is -0.000096211363512
Iteration 3 Dimension 41 NMult 30 NNew 11
CISAX will form 11 AO SS matrices at one time.
NMat= 11 NSing= 11 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.058483747695790
Root 14 not converged, maximum delta is 0.058484346018904
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.588604964698112 Change is -0.000000253459600
Root 2 : 7.315248802784862 Change is -0.000000826615857
Root 3 : 10.789965988095040 Change is -0.000001049396290
Root 4 : 11.609669985076500 Change is -0.000009144291925
Root 5 : 12.399792688624980 Change is -0.000000336277344
Root 6 : 13.516827592093790 Change is -0.000006358224128
Root 7 : 13.831804825261150 Change is -0.000000000545750
Root 8 : 13.831804825271360 Change is -0.000000000545787
Root 9 : 14.254854814832430 Change is -0.000009282379999
Root 10 : 15.855215150404720 Change is -0.000000264508050
Root 11 : 15.855215150413310 Change is -0.000000264508093
Root 12 : 16.590961419078600 Change is -0.000005584501777
Root 13 : 17.500143385951830 Change is -0.000000168472987
Root 14 : 17.500143385975710 Change is -0.000000168630759
Root 15 : 18.742223192139650 Change is -0.000000000003813
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.8719 8.2480 1.4782
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.5051 0.2551 0.0845
7 0.0000 0.0000 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 1.3430 -0.5650 0.0000 2.1229 0.8246
11 0.5650 1.3430 0.0000 2.1229 0.8246
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2876 0.0827 0.2051
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0788 0.0062 0.0083
7 0.0000 0.0000 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 -0.5728 0.2410 0.0000 0.3862 0.4419
11 -0.2410 -0.5728 0.0000 0.3862 0.4419
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 -0.4781 -1.1366 0.0000
11 1.1366 -0.4781 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1686 -0.9957 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1411 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8824 -0.8824 -0.6564 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.3129 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.1366 0.4781
11 0.0000 0.0000 0.0000 0.0000 -0.4781 -1.1366
12 0.1192 0.1192 -2.3834 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.4849 0.2514
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
10 454.1112 -454.1112 0.0000 0.0000
11 -454.1112 454.1112 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8258 0.8258 0.5506
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0398 -0.0398 -0.0265
7 0.0000 0.0000 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 -0.7693 -0.1361 0.0000 0.9054 0.6036
11 -0.1361 -0.7693 0.0000 0.9054 0.6036
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym -0.5886 eV -2106.41 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70018
1B -> 2B -0.70018
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.998161461056
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.3152 eV 169.49 nm f=1.4782 <S**2>=0.000
1A -> 2A 0.67810
1A -> 4A -0.19826
1B -> 2B 0.67810
1B -> 4B -0.19826
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.7900 eV 114.91 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70596
1B -> 3B -0.70596
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.6097 eV 106.79 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.69866
1B -> 4B -0.69866
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.3998 eV 99.99 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70600
1B -> 3B 0.70600
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.5168 eV 91.73 nm f=0.0845 <S**2>=0.000
1A -> 2A 0.19766
1A -> 4A 0.67868
1B -> 2B 0.19766
1B -> 4B 0.67868
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8318 eV 89.64 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70665
1B -> 6B 0.70665
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8318 eV 89.64 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70665
1B -> 5B 0.70665
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2549 eV 86.98 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70577
1B -> 7B 0.70577
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8552 eV 78.20 nm f=0.8246 <S**2>=0.000
1A -> 5A -0.27339
1A -> 6A 0.65211
1B -> 5B -0.27339
1B -> 6B 0.65211
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8552 eV 78.20 nm f=0.8246 <S**2>=0.000
1A -> 5A 0.65211
1A -> 6A 0.27339
1B -> 5B 0.65211
1B -> 6B 0.27339
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 16.5910 eV 74.73 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70600
1B -> 7B -0.70600
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 17.5001 eV 70.85 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.54200
1A -> 9A 0.45342
1B -> 8B -0.45342
1B -> 9B -0.54200
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 17.5001 eV 70.85 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.45342
1A -> 9A 0.54200
1B -> 8B -0.54200
1B -> 9B 0.45342
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 18.7422 eV 66.15 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.44640
1A -> 9A 0.54836
1B -> 8B 0.54836
1B -> 9B -0.44640
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:02:14 2021, MaxMem= 33554432 cpu: 7.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 33 4.062911
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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 2.150000( 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
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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 0.2461289342 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:02:14 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:02:14 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:02:14 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.774047971995800
Leave Link 401 at Tue Feb 23 10:02:15 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338386.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.971396376939170
DIIS: error= 9.78D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.971396376939170 IErMin= 1 ErrMin= 9.78D-04
ErrMax= 9.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 2.31D-05
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.78D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.782 Goal= None Shift= 0.000
Gap= 1.782 Goal= None Shift= 0.000
RMSDP=5.11D-05 MaxDP=1.12D-03 OVMax= 2.58D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.971406818416092 Delta-E= -0.000010441477 Rises=F Damp=F
DIIS: error= 4.64D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.971406818416092 IErMin= 2 ErrMin= 4.64D-05
ErrMax= 4.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-08 BMatP= 2.31D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.476D-01 0.105D+01
Coeff: -0.476D-01 0.105D+01
Gap= 0.221 Goal= None Shift= 0.000
Gap= 0.221 Goal= None Shift= 0.000
RMSDP=7.52D-06 MaxDP=1.60D-04 DE=-1.04D-05 OVMax= 2.35D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.971406699952465 Delta-E= 0.000000118464 Rises=F Damp=F
DIIS: error= 1.24D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.971406699952465 IErMin= 1 ErrMin= 1.24D-05
ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 4.45D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.221 Goal= None Shift= 0.000
Gap= 0.221 Goal= None Shift= 0.000
RMSDP=7.52D-06 MaxDP=1.60D-04 DE= 1.18D-07 OVMax= 1.53D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.971406700484803 Delta-E= -0.000000000532 Rises=F Damp=F
DIIS: error= 5.28D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.971406700484803 IErMin= 2 ErrMin= 5.28D-07
ErrMax= 5.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 4.45D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.401D-01 0.104D+01
Coeff: -0.401D-01 0.104D+01
Gap= 0.221 Goal= None Shift= 0.000
Gap= 0.221 Goal= None Shift= 0.000
RMSDP=1.20D-07 MaxDP=3.15D-06 DE=-5.32D-10 OVMax= 2.53D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.971406700497934 Delta-E= -0.000000000013 Rises=F Damp=F
DIIS: error= 6.56D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.971406700497934 IErMin= 3 ErrMin= 6.56D-08
ErrMax= 6.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 1.62D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.480D-02-0.179D+00 0.117D+01
Coeff: 0.480D-02-0.179D+00 0.117D+01
Gap= 0.221 Goal= None Shift= 0.000
Gap= 0.221 Goal= None Shift= 0.000
RMSDP=1.84D-08 MaxDP=4.60D-07 DE=-1.31D-11 OVMax= 3.75D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.971406700498603 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 6.96D-10 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.971406700498603 IErMin= 4 ErrMin= 6.96D-10
ErrMax= 6.96D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-17 BMatP= 2.32D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.190D-03 0.761D-02-0.544D-01 0.105D+01
Coeff: -0.190D-03 0.761D-02-0.544D-01 0.105D+01
Gap= 0.221 Goal= None Shift= 0.000
Gap= 0.221 Goal= None Shift= 0.000
RMSDP=1.75D-10 MaxDP=2.28D-09 DE=-6.69D-13 OVMax= 1.88D-09
SCF Done: E(UCAM-B3LYP) = -0.971406700499 A.U. after 6 cycles
NFock= 6 Conv=0.18D-09 -V/T= 2.3122
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.402894389014D-01 PE=-2.300366205025D+00 EE= 3.425411313971D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12452121D+02
**** Warning!!: The largest beta MO coefficient is 0.12452121D+02
Leave Link 801 at Tue Feb 23 10:02:16 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -0.752784232408434
Root 2 : 7.251160610258349
Root 3 : 10.757729142019320
Root 4 : 11.538387859695760
Root 5 : 12.362071037053040
Root 6 : 13.432127901996100
Root 7 : 13.850108609404670
Root 8 : 13.850108609414880
Root 9 : 14.032549697700980
Root 10 : 15.839333693319070
Root 11 : 15.839333693328000
Root 12 : 16.379030766636530
Root 13 : 17.327861340032180
Root 14 : 17.327861340332370
Root 15 : 18.580017845053110
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001242189199408
Root 3 not converged, maximum delta is 0.002005483172903
Root 4 not converged, maximum delta is 0.002908378630250
Root 5 not converged, maximum delta is 0.003188698770770
Root 6 not converged, maximum delta is 0.003431702772865
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.003930587792401
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.005361385252964
Root 13 not converged, maximum delta is 0.396294395774943
Root 14 not converged, maximum delta is 0.396295783852561
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.752889770869070 Change is -0.000105538460635
Root 2 : 7.251004017835186 Change is -0.000156592423163
Root 3 : 10.757102853681910 Change is -0.000626288337405
Root 4 : 11.537638435085220 Change is -0.000749424610545
Root 5 : 12.361163004144670 Change is -0.000908032908375
Root 6 : 13.431472684951330 Change is -0.000655217044771
Root 7 : 13.849848424654180 Change is -0.000260184750490
Root 8 : 13.849848424664390 Change is -0.000260184750484
Root 9 : 14.030410547896800 Change is -0.002139149804180
Root 10 : 15.839175174529850 Change is -0.000158518789220
Root 11 : 15.839175174538800 Change is -0.000158518789196
Root 12 : 16.376152642656910 Change is -0.002878123979615
Root 13 : 17.327677157090720 Change is -0.000184182941459
Root 14 : 17.327677157473350 Change is -0.000184182859026
Root 15 : 18.579940792151430 Change is -0.000077052901683
Iteration 3 Dimension 39 NMult 30 NNew 9
CISAX will form 9 AO SS matrices at one time.
NMat= 9 NSing= 9 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001838309498317
Root 11 not converged, maximum delta is 0.001838309498317
Root 12 has converged.
Root 13 not converged, maximum delta is 0.470265102405810
Root 14 not converged, maximum delta is 0.470264448685593
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.752890005359582 Change is -0.000000234490513
Root 2 : 7.251003358394379 Change is -0.000000659440807
Root 3 : 10.757101788829220 Change is -0.000001064852691
Root 4 : 11.537628303109280 Change is -0.000010131975938
Root 5 : 12.361162514814530 Change is -0.000000489330140
Root 6 : 13.431465806385720 Change is -0.000006878565606
Root 7 : 13.849848424654170 Change is -0.000000000000006
Root 8 : 13.849848424664390 Change is 0.000000000000000
Root 9 : 14.030402196005120 Change is -0.000008351891672
Root 10 : 15.839175174529910 Change is 0.000000000000066
Root 11 : 15.839175174538800 Change is -0.000000000000006
Root 12 : 16.376147168904680 Change is -0.000005473752233
Root 13 : 17.327676907260740 Change is -0.000000249829986
Root 14 : 17.327676907262030 Change is -0.000000250211312
Root 15 : 18.579940791973820 Change is -0.000000000177615
Iteration 4 Dimension 41 NMult 39 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001735730615996
Root 8 not converged, maximum delta is 0.001735730615991
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.033137089380344
Root 14 not converged, maximum delta is 0.033137046708022
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.752890005359567 Change is 0.000000000000015
Root 2 : 7.251003358394336 Change is -0.000000000000042
Root 3 : 10.757101788829220 Change is -0.000000000000006
Root 4 : 11.537628303109280 Change is 0.000000000000000
Root 5 : 12.361162514814530 Change is 0.000000000000006
Root 6 : 13.431465806385720 Change is -0.000000000000006
Root 7 : 13.849848418703490 Change is -0.000000005950675
Root 8 : 13.849848418713640 Change is -0.000000005950748
Root 9 : 14.030402196005120 Change is 0.000000000000000
Root 10 : 15.839174836121560 Change is -0.000000338408359
Root 11 : 15.839174836130490 Change is -0.000000338408310
Root 12 : 16.376147168904660 Change is -0.000000000000024
Root 13 : 17.327676907260650 Change is -0.000000000000085
Root 14 : 17.327676907261960 Change is -0.000000000000079
Root 15 : 18.579940791973820 Change is 0.000000000000000
Iteration 5 Dimension 43 NMult 41 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001430380858785
Root 8 not converged, maximum delta is 0.001430380858779
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001186597463928
Root 11 not converged, maximum delta is 0.001186597463924
Root 12 has converged.
Root 13 not converged, maximum delta is 0.001261491485130
Root 14 not converged, maximum delta is 0.001261489870341
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.752890005359609 Change is -0.000000000000042
Root 2 : 7.251003358394343 Change is 0.000000000000006
Root 3 : 10.757101788829220 Change is 0.000000000000006
Root 4 : 11.537628303109300 Change is 0.000000000000018
Root 5 : 12.361162514814520 Change is -0.000000000000012
Root 6 : 13.431465806385670 Change is -0.000000000000048
Root 7 : 13.849847782954570 Change is -0.000000635748926
Root 8 : 13.849847782964850 Change is -0.000000635748793
Root 9 : 14.030402196005100 Change is -0.000000000000024
Root 10 : 15.839174836116720 Change is -0.000000000004834
Root 11 : 15.839174836125680 Change is -0.000000000004810
Root 12 : 16.376147168904670 Change is 0.000000000000012
Root 13 : 17.327676907260680 Change is 0.000000000000030
Root 14 : 17.327676907261970 Change is 0.000000000000012
Root 15 : 18.579940791973840 Change is 0.000000000000024
Convergence on energies, max DE= 6.36D-07.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.89D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.9317 8.5948 1.5268
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.5070 0.2571 0.0846
7 0.0000 0.0000 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 1.1741 -0.8658 0.0000 2.1281 0.8258
11 0.8658 1.1741 0.0000 2.1281 0.8258
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2787 0.0777 0.1943
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0876 0.0077 0.0104
7 0.0000 0.0000 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 -0.4989 0.3679 0.0000 0.3842 0.4401
11 -0.3679 -0.4989 0.0000 0.3842 0.4401
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 -0.7473 -1.0135 0.0000
11 1.0135 -0.7473 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1744 -1.0299 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1323 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8818 -0.8818 -0.6426 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.3561 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.0135 0.7473
11 0.0000 0.0000 0.0000 0.0000 -0.7473 -1.0135
12 0.0988 0.0988 -2.4146 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.4990 0.2539
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
10 620.4922 -620.4923 0.0000 0.0000
11 -620.4923 620.4922 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8170 0.8170 0.5447
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0444 -0.0444 -0.0296
7 0.0000 0.0000 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 -0.5857 -0.3185 0.0000 0.9042 0.6028
11 -0.3185 -0.5857 0.0000 0.9042 0.6028
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym -0.7529 eV -1646.78 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70046
1B -> 2B -0.70046
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.999074900294
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.2510 eV 170.99 nm f=1.5268 <S**2>=0.000
1A -> 2A 0.67777
1A -> 4A -0.19937
1B -> 2B 0.67777
1B -> 4B -0.19937
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.7571 eV 115.26 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70587
1B -> 3B -0.70587
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.5376 eV 107.46 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.69896
1B -> 4B -0.69896
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.3612 eV 100.30 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70601
1B -> 3B 0.70601
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.4315 eV 92.31 nm f=0.0846 <S**2>=0.000
1A -> 2A 0.19875
1A -> 4A 0.67835
1B -> 2B 0.19875
1B -> 4B 0.67835
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8498 eV 89.52 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70341
1B -> 5B 0.68728
1B -> 6B -0.16491
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8498 eV 89.52 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70341
1B -> 5B 0.16491
1B -> 6B 0.68728
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.0304 eV 88.37 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70579
1B -> 7B 0.70579
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8392 eV 78.28 nm f=0.8258 <S**2>=0.000
1A -> 5A -0.41647
1A -> 6A 0.57144
1B -> 5B 0.40379
1B -> 6B -0.58047
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8392 eV 78.28 nm f=0.8258 <S**2>=0.000
1A -> 5A 0.57144
1A -> 6A 0.41647
1B -> 5B 0.58047
1B -> 6B 0.40379
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 16.3761 eV 75.71 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70602
1B -> 7B -0.70602
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 17.3277 eV 71.55 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.37242
1A -> 9A -0.60056
1B -> 8B 0.68029
1B -> 9B -0.19125
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 17.3277 eV 71.55 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.60056
1A -> 9A 0.37242
1B -> 8B -0.19125
1B -> 9B -0.68029
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 18.5799 eV 66.73 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.65705
1A -> 9A -0.26126
1B -> 8B -0.43324
1B -> 9B 0.55882
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:02:24 2021, MaxMem= 33554432 cpu: 8.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 34 4.157397
Leave Link 108 at Tue Feb 23 10:02:24 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.200000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.200000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 207.2128514 207.2128514
Leave Link 202 at Tue Feb 23 10:02:24 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:02:25 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:02:25 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:02:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:02:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.770838875392587
Leave Link 401 at Tue Feb 23 10:02:25 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338358.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.966486432051185
DIIS: error= 9.18D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.966486432051185 IErMin= 1 ErrMin= 9.18D-04
ErrMax= 9.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 2.03D-05
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.18D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.756 Goal= None Shift= 0.000
Gap= 1.756 Goal= None Shift= 0.000
RMSDP=4.98D-05 MaxDP=1.10D-03 OVMax= 2.46D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.966495807401800 Delta-E= -0.000009375351 Rises=F Damp=F
DIIS: error= 4.27D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.966495807401800 IErMin= 2 ErrMin= 4.27D-05
ErrMax= 4.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-08 BMatP= 2.03D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.480D-01 0.105D+01
Coeff: -0.480D-01 0.105D+01
Gap= 0.214 Goal= None Shift= 0.000
Gap= 0.214 Goal= None Shift= 0.000
RMSDP=7.40D-06 MaxDP=1.58D-04 DE=-9.38D-06 OVMax= 2.26D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.966495843388120 Delta-E= -0.000000035986 Rises=F Damp=F
DIIS: error= 1.31D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.966495843388120 IErMin= 1 ErrMin= 1.31D-05
ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-09 BMatP= 3.99D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.214 Goal= None Shift= 0.000
Gap= 0.214 Goal= None Shift= 0.000
RMSDP=7.40D-06 MaxDP=1.58D-04 DE=-3.60D-08 OVMax= 1.32D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.966495843799293 Delta-E= -0.000000000411 Rises=F Damp=F
DIIS: error= 3.98D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.966495843799293 IErMin= 2 ErrMin= 3.98D-07
ErrMax= 3.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 3.99D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.358D-01 0.104D+01
Coeff: -0.358D-01 0.104D+01
Gap= 0.214 Goal= None Shift= 0.000
Gap= 0.214 Goal= None Shift= 0.000
RMSDP=1.02D-07 MaxDP=2.64D-06 DE=-4.11D-10 OVMax= 2.13D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.966495843809118 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 5.50D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.966495843809118 IErMin= 3 ErrMin= 5.50D-08
ErrMax= 5.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 1.19D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.421D-02-0.172D+00 0.117D+01
Coeff: 0.421D-02-0.172D+00 0.117D+01
Gap= 0.214 Goal= None Shift= 0.000
Gap= 0.214 Goal= None Shift= 0.000
RMSDP=1.58D-08 MaxDP=3.96D-07 DE=-9.83D-12 OVMax= 3.20D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.966495843809681 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 8.11D-10 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.966495843809681 IErMin= 4 ErrMin= 8.11D-10
ErrMax= 8.11D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-17 BMatP= 1.69D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.218D-03 0.981D-02-0.757D-01 0.107D+01
Coeff: -0.218D-03 0.981D-02-0.757D-01 0.107D+01
Gap= 0.214 Goal= None Shift= 0.000
Gap= 0.214 Goal= None Shift= 0.000
RMSDP=2.54D-10 MaxDP=4.45D-09 DE=-5.63D-13 OVMax= 3.67D-09
SCF Done: E(UCAM-B3LYP) = -0.966495843810 A.U. after 6 cycles
NFock= 6 Conv=0.25D-09 -V/T= 2.3052
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.405119587996D-01 PE=-2.285274709971D+00 EE= 3.377318125485D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:02:26 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12432632D+02
**** Warning!!: The largest beta MO coefficient is 0.12432632D+02
Leave Link 801 at Tue Feb 23 10:02:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 7 was old state 9
New state 8 was old state 7
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -0.907827958796807
Root 2 : 7.192537535155751
Root 3 : 10.722408653789790
Root 4 : 11.470939158414950
Root 5 : 12.323382005561010
Root 6 : 13.353571798227140
Root 7 : 13.825346006327900
Root 8 : 13.872235099484190
Root 9 : 13.872235099494310
Root 10 : 15.828596892252570
Root 11 : 15.828596892260040
Root 12 : 16.175268872307820
Root 13 : 17.163237658231450
Root 14 : 17.163237664476050
Root 15 : 18.424947788477240
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001147016990078
Root 3 not converged, maximum delta is 0.001837824159667
Root 4 not converged, maximum delta is 0.002853480497088
Root 5 not converged, maximum delta is 0.002915301482936
Root 6 not converged, maximum delta is 0.003633210855761
Root 7 not converged, maximum delta is 0.004026792951222
Root 8 not converged, maximum delta is 0.001380334818006
Root 9 not converged, maximum delta is 0.001380334818006
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.005435257493084
Root 13 not converged, maximum delta is 0.367150068099916
Root 14 not converged, maximum delta is 0.367154679304567
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.907920574422417 Change is -0.000092615625610
Root 2 : 7.192402477529027 Change is -0.000135057626724
Root 3 : 10.721782137985160 Change is -0.000626515804630
Root 4 : 11.470197867517590 Change is -0.000741290897363
Root 5 : 12.322506188576170 Change is -0.000875816984837
Root 6 : 13.352899017831390 Change is -0.000672780395756
Root 7 : 13.822936882939830 Change is -0.002409123388074
Root 8 : 13.872011709693420 Change is -0.000223389790769
Root 9 : 13.872011709703510 Change is -0.000223389790793
Root 10 : 15.828467281144850 Change is -0.000129611107719
Root 11 : 15.828467281152290 Change is -0.000129611107756
Root 12 : 16.171965665192910 Change is -0.003303207114911
Root 13 : 17.163032074878970 Change is -0.000205583352483
Root 14 : 17.163032076597440 Change is -0.000205587878608
Root 15 : 18.424875707904740 Change is -0.000072080572506
Iteration 3 Dimension 41 NMult 30 NNew 11
CISAX will form 11 AO SS matrices at one time.
NMat= 11 NSing= 11 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001583243606815
Root 9 not converged, maximum delta is 0.001583243606823
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.324071681578039
Root 14 not converged, maximum delta is 0.324070343447544
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.907920793906566 Change is -0.000000219484149
Root 2 : 7.192401936518872 Change is -0.000000541010155
Root 3 : 10.721780965209360 Change is -0.000001172775800
Root 4 : 11.470186764072980 Change is -0.000011103444603
Root 5 : 12.322505442638210 Change is -0.000000745937965
Root 6 : 13.352891417255480 Change is -0.000007600575906
Root 7 : 13.822927846373840 Change is -0.000009036565983
Root 8 : 13.872011325631710 Change is -0.000000384061719
Root 9 : 13.872011325641820 Change is -0.000000384061695
Root 10 : 15.828467281118440 Change is -0.000000000026410
Root 11 : 15.828467281125940 Change is -0.000000000026344
Root 12 : 16.171957837528780 Change is -0.000007827664132
Root 13 : 17.163031754541230 Change is -0.000000320337735
Root 14 : 17.163031754675760 Change is -0.000000321921688
Root 15 : 18.424875707784040 Change is -0.000000000120704
Iteration 4 Dimension 42 NMult 41 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.009102920694901
Root 9 not converged, maximum delta is 0.009102920694891
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.001979101683971
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.001980808298076
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.907920793906617 Change is -0.000000000000051
Root 2 : 7.192401936518836 Change is -0.000000000000036
Root 3 : 10.721780965209320 Change is -0.000000000000036
Root 4 : 11.470186764072980 Change is -0.000000000000006
Root 5 : 12.322505442638200 Change is -0.000000000000012
Root 6 : 13.352891417255530 Change is 0.000000000000048
Root 7 : 13.822927846373820 Change is -0.000000000000024
Root 8 : 13.872011325631710 Change is 0.000000000000000
Root 9 : 13.872011325641860 Change is 0.000000000000036
Root 10 : 15.828467281118390 Change is -0.000000000000054
Root 11 : 15.828467281125880 Change is -0.000000000000066
Root 12 : 16.171957837528790 Change is 0.000000000000012
Root 13 : 17.163031754340970 Change is -0.000000000334789
Root 14 : 17.163031754541270 Change is 0.000000000000030
Root 15 : 18.424875707696330 Change is -0.000000000087702
Convergence on energies, max DE= 3.35D-10.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.67D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.9915 8.9489 1.5769
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.5103 0.2604 0.0852
7 0.0000 0.0000 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 1.4393 -0.2468 0.0000 2.1324 0.8269
11 0.2468 1.4393 0.0000 2.1324 0.8269
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2700 0.0729 0.1839
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0959 0.0092 0.0125
7 0.0000 0.0000 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 -0.6095 0.1045 0.0000 0.3825 0.4383
11 -0.1045 -0.6095 0.0000 0.3825 0.4383
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 -0.2173 -1.2670 0.0000
11 1.2670 -0.2173 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1802 -1.0642 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1226 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8803 -0.8803 -0.6270 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.3987 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.2670 0.2173
11 0.0000 0.0000 0.0000 0.0000 -0.2173 -1.2670
12 0.0781 0.0781 -2.4464 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.5134 0.2563
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
10 221.1485 -221.1485 0.0000 0.0000
11 -221.1485 221.1485 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8077 0.8077 0.5385
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0489 -0.0489 -0.0326
7 0.0000 0.0000 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 -0.8773 -0.0258 0.0000 0.9031 0.6021
11 -0.0258 -0.8773 0.0000 0.9031 0.6021
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym -0.9079 eV -1365.58 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70072
1B -> 2B -0.70072
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.999861320500
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.1924 eV 172.38 nm f=1.5769 <S**2>=0.000
1A -> 2A 0.67742
1A -> 4A -0.20050
1B -> 2B 0.67742
1B -> 4B -0.20050
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.7218 eV 115.64 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70569
1B -> 3B -0.70569
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.4702 eV 108.09 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.69923
1B -> 4B -0.69923
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.3225 eV 100.62 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70603
1B -> 3B 0.70603
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.3529 eV 92.85 nm f=0.0852 <S**2>=0.000
1A -> 2A 0.19986
1A -> 4A 0.67801
1B -> 2B 0.19986
1B -> 4B 0.67801
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8229 eV 89.69 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70573
1B -> 7B 0.70573
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8720 eV 89.38 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.39581
1A -> 6A -0.58556
1B -> 6B 0.70185
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.8720 eV 89.38 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.58556
1A -> 6A 0.39581
1B -> 5B 0.70185
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8285 eV 78.33 nm f=0.8269 <S**2>=0.000
1A -> 5A 0.19012
1A -> 6A 0.68106
1B -> 5B -0.14318
1B -> 6B 0.69246
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8285 eV 78.33 nm f=0.8269 <S**2>=0.000
1A -> 5A 0.68106
1A -> 6A -0.19012
1B -> 5B 0.69246
1B -> 6B 0.14318
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 16.1720 eV 76.67 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70605
1B -> 7B -0.70605
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 17.1630 eV 72.24 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.16478
1A -> 9A -0.68719
1B -> 8B -0.10209
1B -> 9B 0.69925
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 17.1630 eV 72.24 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.68719
1A -> 9A 0.16479
1B -> 8B -0.69925
1B -> 9B -0.10209
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 18.4249 eV 67.29 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.43149
1A -> 9A -0.56017
1B -> 8B 0.37917
1B -> 9B -0.59683
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:02:34 2021, MaxMem= 33554432 cpu: 7.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 35 4.251884
Leave Link 108 at Tue Feb 23 10:02:34 2021, 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 Tue Feb 23 10:02:34 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:02:34 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:02:34 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:02:34 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:02:34 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.767776826036499
Leave Link 401 at Tue Feb 23 10:02:34 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338358.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.961782187099987
DIIS: error= 8.61D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.961782187099987 IErMin= 1 ErrMin= 8.61D-04
ErrMax= 8.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.79D-05
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.61D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.726 Goal= None Shift= 0.000
Gap= 1.726 Goal= None Shift= 0.000
RMSDP=4.81D-05 MaxDP=1.08D-03 OVMax= 2.34D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.961790605715155 Delta-E= -0.000008418615 Rises=F Damp=F
DIIS: error= 3.91D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.961790605715155 IErMin= 2 ErrMin= 3.91D-05
ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-08 BMatP= 1.79D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.482D-01 0.105D+01
Coeff: -0.482D-01 0.105D+01
Gap= 0.208 Goal= None Shift= 0.000
Gap= 0.208 Goal= None Shift= 0.000
RMSDP=7.25D-06 MaxDP=1.56D-04 DE=-8.42D-06 OVMax= 2.17D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.961790537076702 Delta-E= 0.000000068638 Rises=F Damp=F
DIIS: error= 9.72D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.961790537076702 IErMin= 1 ErrMin= 9.72D-06
ErrMax= 9.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 2.45D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.208 Goal= None Shift= 0.000
Gap= 0.208 Goal= None Shift= 0.000
RMSDP=7.25D-06 MaxDP=1.56D-04 DE= 6.86D-08 OVMax= 1.13D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.961790537360376 Delta-E= -0.000000000284 Rises=F Damp=F
DIIS: error= 3.24D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.961790537360376 IErMin= 2 ErrMin= 3.24D-07
ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-12 BMatP= 2.45D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.398D-01 0.104D+01
Coeff: -0.398D-01 0.104D+01
Gap= 0.208 Goal= None Shift= 0.000
Gap= 0.208 Goal= None Shift= 0.000
RMSDP=7.99D-08 MaxDP=2.04D-06 DE=-2.84D-10 OVMax= 1.78D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.961790537367497 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 4.05D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.961790537367497 IErMin= 3 ErrMin= 4.05D-08
ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 8.53D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.405D-02-0.158D+00 0.115D+01
Coeff: 0.405D-02-0.158D+00 0.115D+01
Gap= 0.208 Goal= None Shift= 0.000
Gap= 0.208 Goal= None Shift= 0.000
RMSDP=1.23D-08 MaxDP=3.00D-07 DE=-7.12D-12 OVMax= 2.53D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.961790537367919 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.33D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.961790537367919 IErMin= 4 ErrMin= 1.33D-09
ErrMax= 1.33D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-17 BMatP= 1.07D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.215D-03 0.989D-02-0.887D-01 0.108D+01
Coeff: -0.215D-03 0.989D-02-0.887D-01 0.108D+01
Gap= 0.208 Goal= None Shift= 0.000
Gap= 0.208 Goal= None Shift= 0.000
RMSDP=3.20D-10 MaxDP=7.53D-09 DE=-4.22D-13 OVMax= 5.92D-09
SCF Done: E(UCAM-B3LYP) = -0.961790537368 A.U. after 6 cycles
NFock= 6 Conv=0.32D-09 -V/T= 2.2980
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.410037524388D-01 PE=-2.271098411766D+00 EE= 3.331142514745D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:02:36 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12411056D+02
**** Warning!!: The largest beta MO coefficient is 0.12411056D+02
Leave Link 801 at Tue Feb 23 10:02:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -1.054207011816970
Root 2 : 7.139190669934251
Root 3 : 10.684006866831900
Root 4 : 11.407799464519050
Root 5 : 12.284393657564940
Root 6 : 13.281272902840260
Root 7 : 13.634115006120590
Root 8 : 13.898011540397750
Root 9 : 13.898011540408080
Root 10 : 15.822860562852750
Root 11 : 15.822860562863850
Root 12 : 15.980273247666830
Root 13 : 17.006104180331590
Root 14 : 17.006104278446660
Root 15 : 18.276895959060280
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001055011716380
Root 3 not converged, maximum delta is 0.001540141735485
Root 4 not converged, maximum delta is 0.002790717542784
Root 5 not converged, maximum delta is 0.002496258005597
Root 6 not converged, maximum delta is 0.003417018886997
Root 7 not converged, maximum delta is 0.003826108771755
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001212096969968
Root 11 not converged, maximum delta is 0.001212096969967
Root 12 not converged, maximum delta is 0.005151969787897
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.223438389075843
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.223443565414073
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.054290471747559 Change is -0.000083459930589
Root 2 : 7.139073677715534 Change is -0.000116992218717
Root 3 : 10.683427673715930 Change is -0.000579193115969
Root 4 : 11.407069581352380 Change is -0.000729883166662
Root 5 : 12.283621348400340 Change is -0.000772309164598
Root 6 : 13.280651911942710 Change is -0.000620990897540
Root 7 : 13.631578256252240 Change is -0.002536749868350
Root 8 : 13.897794469877930 Change is -0.000217070519816
Root 9 : 13.897794469888200 Change is -0.000217070519876
Root 10 : 15.822735581840900 Change is -0.000124981011855
Root 11 : 15.822735581852130 Change is -0.000124981011722
Root 12 : 15.976802786678880 Change is -0.003470460987943
Root 13 : 17.005982314661980 Change is -0.000121963784681
Root 14 : 17.005982317628990 Change is -0.000121862702599
Root 15 : 18.276836341424300 Change is -0.000059617635978
Iteration 3 Dimension 41 NMult 30 NNew 11
CISAX will form 11 AO SS matrices at one time.
NMat= 11 NSing= 11 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.002356259919240
Root 9 not converged, maximum delta is 0.002356259919242
Root 10 not converged, maximum delta is 0.001141884539487
Root 11 not converged, maximum delta is 0.001141884539488
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.279371433673543
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.279368704747360
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.054290680946195 Change is -0.000000209198636
Root 2 : 7.139073227999030 Change is -0.000000449716505
Root 3 : 10.683426561339410 Change is -0.000001112376516
Root 4 : 11.407057578788960 Change is -0.000012002563421
Root 5 : 12.283620545092570 Change is -0.000000803307767
Root 6 : 13.280643992967160 Change is -0.000007918975558
Root 7 : 13.631568633072310 Change is -0.000009623179922
Root 8 : 13.897794469724200 Change is -0.000000000153736
Root 9 : 13.897794469734520 Change is -0.000000000153676
Root 10 : 15.822735353379630 Change is -0.000000228461266
Root 11 : 15.822735353390830 Change is -0.000000228461302
Root 12 : 15.976793486208720 Change is -0.000009300470164
Root 13 : 17.005982130828770 Change is -0.000000186800226
Root 14 : 17.005982130955250 Change is -0.000000183706729
Root 15 : 18.276836337212730 Change is -0.000000004211572
Iteration 4 Dimension 44 NMult 41 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001439461824454
Root 9 not converged, maximum delta is 0.001439461824467
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.008028546255534
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.008030650986312
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.054290680946131 Change is 0.000000000000063
Root 2 : 7.139073227998981 Change is -0.000000000000048
Root 3 : 10.683426561339460 Change is 0.000000000000042
Root 4 : 11.407057578789000 Change is 0.000000000000042
Root 5 : 12.283620545092590 Change is 0.000000000000018
Root 6 : 13.280643992967160 Change is 0.000000000000006
Root 7 : 13.631568633072330 Change is 0.000000000000012
Root 8 : 13.897794190405600 Change is -0.000000279318601
Root 9 : 13.897794190415890 Change is -0.000000279318637
Root 10 : 15.822735353379590 Change is -0.000000000000042
Root 11 : 15.822735353390790 Change is -0.000000000000036
Root 12 : 15.976793486208760 Change is 0.000000000000036
Root 13 : 17.005982130647040 Change is -0.000000000308216
Root 14 : 17.005982130828780 Change is 0.000000000000018
Root 15 : 18.276836336177090 Change is -0.000000001035647
Convergence on energies, max DE= 2.79D-07.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.89D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.0513 9.3103 1.6284
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.5149 0.2651 0.0863
7 0.0000 0.0000 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 1.4215 -0.3394 0.0000 2.1359 0.8280
11 0.3394 1.4215 0.0000 2.1359 0.8280
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2615 0.0684 0.1738
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1036 0.0107 0.0147
7 0.0000 0.0000 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 -0.6003 0.1433 0.0000 0.3809 0.4367
11 -0.1433 -0.6003 0.0000 0.3809 0.4367
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 -0.3047 -1.2762 0.0000
11 1.2762 -0.3047 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1860 -1.0984 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1119 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8780 -0.8780 -0.6098 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.4407 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.2762 0.3047
11 0.0000 0.0000 0.0000 0.0000 -0.3047 -1.2762
12 0.0575 0.0575 -2.4790 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.5281 0.2587
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
10 306.2841 -306.2841 0.0000 0.0000
11 -306.2841 306.2841 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7980 0.7980 0.5320
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0534 -0.0534 -0.0356
7 0.0000 0.0000 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 -0.8533 -0.0486 0.0000 0.9020 0.6013
11 -0.0486 -0.8533 0.0000 0.9020 0.6013
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym -1.0543 eV -1176.00 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70095
1B -> 2B -0.70095
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00053500867
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.1391 eV 173.67 nm f=1.6284 <S**2>=0.000
1A -> 2A 0.67706
1A -> 4A -0.20166
1B -> 2B 0.67706
1B -> 4B -0.20166
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.6834 eV 116.05 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70540
1B -> 3B -0.70540
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.4071 eV 108.69 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.69948
1B -> 4B -0.69948
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.2836 eV 100.93 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70605
1B -> 3B 0.70605
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.2806 eV 93.36 nm f=0.0863 <S**2>=0.000
1A -> 2A 0.20100
1A -> 4A 0.67766
1B -> 2B 0.20100
1B -> 4B 0.67766
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6316 eV 90.95 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70557
1B -> 7B 0.70557
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8978 eV 89.21 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.43006
1A -> 6A -0.56090
1B -> 5B 0.31440
1B -> 6B 0.63302
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.8978 eV 89.21 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.56090
1A -> 6A -0.43006
1B -> 5B 0.63302
1B -> 6B -0.31440
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8227 eV 78.36 nm f=0.8280 <S**2>=0.000
1A -> 5A 0.61337
1A -> 6A 0.35181
1B -> 6B 0.70561
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8227 eV 78.36 nm f=0.8280 <S**2>=0.000
1A -> 5A -0.35181
1A -> 6A 0.61337
1B -> 5B 0.70561
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.9768 eV 77.60 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70607
1B -> 7B -0.70607
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 17.0060 eV 72.91 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.12737
1A -> 9A -0.69510
1B -> 8B 0.64410
1B -> 9B 0.29073
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 17.0060 eV 72.91 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.69510
1A -> 9A -0.12737
1B -> 8B 0.29074
1B -> 9B -0.64410
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 18.2768 eV 67.84 nm f=0.0000 <S**2>=0.000
1A -> 9A -0.70014
1B -> 8B -0.70338
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 36 4.346370
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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 2.300000( 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
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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 0.2300770472 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.71D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:02:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:02:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.764856015284615
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338330.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.957275841262243
DIIS: error= 8.07D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.957275841262243 IErMin= 1 ErrMin= 8.07D-04
ErrMax= 8.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 1.57D-05
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.07D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.692 Goal= None Shift= 0.000
Gap= 1.692 Goal= None Shift= 0.000
RMSDP=4.64D-05 MaxDP=1.06D-03 OVMax= 2.23D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.957283405504572 Delta-E= -0.000007564242 Rises=F Damp=F
DIIS: error= 3.55D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.957283405504572 IErMin= 2 ErrMin= 3.55D-05
ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-08 BMatP= 1.57D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.484D-01 0.105D+01
Coeff: -0.484D-01 0.105D+01
Gap= 0.201 Goal= None Shift= 0.000
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=7.10D-06 MaxDP=1.54D-04 DE=-7.56D-06 OVMax= 2.08D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.957283348547982 Delta-E= 0.000000056957 Rises=F Damp=F
DIIS: error= 6.73D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.957283348547982 IErMin= 1 ErrMin= 6.73D-06
ErrMax= 6.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 1.71D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.201 Goal= None Shift= 0.000
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=7.10D-06 MaxDP=1.54D-04 DE= 5.70D-08 OVMax= 9.74D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.957283348761578 Delta-E= -0.000000000214 Rises=F Damp=F
DIIS: error= 4.09D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.957283348761578 IErMin= 2 ErrMin= 4.09D-07
ErrMax= 4.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-12 BMatP= 1.71D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.480D-01 0.105D+01
Coeff: -0.480D-01 0.105D+01
Gap= 0.201 Goal= None Shift= 0.000
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=5.61D-08 MaxDP=1.31D-06 DE=-2.14D-10 OVMax= 1.47D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.957283348766555 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 3.12D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.957283348766555 IErMin= 3 ErrMin= 3.12D-08
ErrMax= 3.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-14 BMatP= 6.96D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.439D-02-0.140D+00 0.114D+01
Coeff: 0.439D-02-0.140D+00 0.114D+01
Gap= 0.201 Goal= None Shift= 0.000
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=8.71D-09 MaxDP=2.02D-07 DE=-4.98D-12 OVMax= 1.90D-07
SCF Done: E(UCAM-B3LYP) = -0.957283348767 A.U. after 5 cycles
NFock= 5 Conv=0.87D-08 -V/T= 2.2906
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.417353707544D-01 PE=-2.257776375664D+00 EE= 3.286806089302D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12388754D+02
**** Warning!!: The largest beta MO coefficient is 0.12388754D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 10 was old state 12
New state 11 was old state 10
New state 12 was old state 11
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -1.192480395176865
Root 2 : 7.090809653469694
Root 3 : 10.642241046144890
Root 4 : 11.348717215768920
Root 5 : 12.245198074653170
Root 6 : 13.215016427736820
Root 7 : 13.458376110460720
Root 8 : 13.926872634033570
Root 9 : 13.926872634038880
Root 10 : 15.793374219558940
Root 11 : 15.821673279862340
Root 12 : 15.821673279868630
Root 13 : 16.856367342519920
Root 14 : 16.856367392848040
Root 15 : 18.135649510235530
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001444255155219
Root 4 not converged, maximum delta is 0.002837379179072
Root 5 not converged, maximum delta is 0.001992663987420
Root 6 not converged, maximum delta is 0.003864070005234
Root 7 not converged, maximum delta is 0.003753945816493
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.004572610729180
Root 11 has converged.
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.151697373613161
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.151692892629707
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.192557358322121 Change is -0.000076963145256
Root 2 : 7.090657485065195 Change is -0.000152168404498
Root 3 : 10.641705154381140 Change is -0.000535891763753
Root 4 : 11.348002506210280 Change is -0.000714709558638
Root 5 : 12.244562730842550 Change is -0.000635343810619
Root 6 : 13.214325668695900 Change is -0.000690759040926
Root 7 : 13.455872149292190 Change is -0.002503961168524
Root 8 : 13.926675340019870 Change is -0.000197294013700
Root 9 : 13.926675340025160 Change is -0.000197294013724
Root 10 : 15.789800100780750 Change is -0.003574118778188
Root 11 : 15.821579409794720 Change is -0.000093870067622
Root 12 : 15.821579409800960 Change is -0.000093870067670
Root 13 : 16.856263044903460 Change is -0.000104347944578
Root 14 : 16.856263045172180 Change is -0.000104297347744
Root 15 : 18.135584952634690 Change is -0.000064557600844
Iteration 3 Dimension 38 NMult 30 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.015502328122513
Root 14 not converged, maximum delta is 0.015502709745864
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.192557559562194 Change is -0.000000201240073
Root 2 : 7.090657388860904 Change is -0.000000096204292
Root 3 : 10.641703993769190 Change is -0.000001160611949
Root 4 : 11.347989709200910 Change is -0.000012797009373
Root 5 : 12.244561913758990 Change is -0.000000817083552
Root 6 : 13.214315289646330 Change is -0.000010379049565
Root 7 : 13.455861701229490 Change is -0.000010448062700
Root 8 : 13.926675340019890 Change is 0.000000000000018
Root 9 : 13.926675340025150 Change is -0.000000000000006
Root 10 : 15.789788220562390 Change is -0.000011880218362
Root 11 : 15.821579409794700 Change is -0.000000000000018
Root 12 : 15.821579409800910 Change is -0.000000000000048
Root 13 : 16.856262911046030 Change is -0.000000133857428
Root 14 : 16.856262911052900 Change is -0.000000134119282
Root 15 : 18.135584951479400 Change is -0.000000001155294
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.1111 9.6789 1.6814
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.5208 0.2712 0.0878
7 0.0000 0.0000 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
11 1.1338 -0.9237 0.0000 2.1388 0.8290
12 0.9237 1.1338 0.0000 2.1388 0.8290
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2532 0.0641 0.1640
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1109 0.0123 0.0169
7 0.0000 0.0000 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
11 -0.4776 0.3891 0.0000 0.3795 0.4351
12 -0.3891 -0.4776 0.0000 0.3795 0.4351
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 -0.8456 -1.0379 0.0000
12 1.0379 -0.8456 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1918 -1.1326 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1006 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8746 -0.8746 -0.5910 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.4820 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0372 0.0372 -2.5129 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 -1.0379 0.8456
12 0.0000 0.0000 0.0000 0.0000 -0.8456 -1.0379
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.5432 0.2613
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 677.9861 -677.9807 0.0000 0.0018
12 -677.9807 677.9861 0.0000 0.0018
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7878 0.7878 0.5252
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0577 -0.0577 -0.0385
7 0.0000 0.0000 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
11 -0.5415 -0.3594 0.0000 0.9009 0.6006
12 -0.3594 -0.5415 0.0000 0.9009 0.6006
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym -1.1926 eV -1039.65 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70117
1B -> 2B -0.70117
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00110903458
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.0907 eV 174.86 nm f=1.6814 <S**2>=0.000
1A -> 2A 0.67669
1A -> 4A 0.20286
1B -> 2B 0.67669
1B -> 4B 0.20286
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.6417 eV 116.51 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70495
1B -> 3B -0.70495
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.3480 eV 109.26 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.69972
1B -> 4B 0.69972
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.2446 eV 101.26 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70607
1B -> 3B 0.70607
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.2143 eV 93.83 nm f=0.0878 <S**2>=0.000
1A -> 2A 0.20216
1A -> 4A -0.67729
1B -> 2B 0.20216
1B -> 4B -0.67729
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.4559 eV 92.14 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70527
1B -> 5B 0.70527
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.9267 eV 89.03 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.23276
1A -> 7A -0.66737
1B -> 6B 0.23289
1B -> 7B 0.66732
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.9267 eV 89.03 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.66737
1A -> 7A 0.23276
1B -> 6B 0.66732
1B -> 7B -0.23289
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7898 eV 78.52 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70610
1B -> 5B -0.70610
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8216 eV 78.36 nm f=0.8290 <S**2>=0.000
1A -> 6A -0.29256
1A -> 7A 0.64374
1B -> 6B -0.29244
1B -> 7B 0.64380
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.8216 eV 78.36 nm f=0.8290 <S**2>=0.000
1A -> 6A 0.64374
1A -> 7A 0.29256
1B -> 6B 0.64380
1B -> 7B 0.29244
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 16.8563 eV 73.55 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.42352
1A -> 9A 0.56572
1B -> 8B -0.56568
1B -> 9B 0.42356
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 16.8563 eV 73.55 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.56572
1A -> 9A 0.42352
1B -> 8B -0.42356
1B -> 9B -0.56568
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 18.1356 eV 68.37 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.52323
1A -> 9A 0.47561
1B -> 8B 0.47556
1B -> 9B -0.52327
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:02:52 2021, MaxMem= 33554432 cpu: 6.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 37 4.440856
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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 2.350000( 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 Tue Feb 23 10:02:52 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:02:52 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:02:52 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:02:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:02:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.762070654671284
Leave Link 401 at Tue Feb 23 10:02:53 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338330.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.952959669662846
DIIS: error= 7.55D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.952959669662846 IErMin= 1 ErrMin= 7.55D-04
ErrMax= 7.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.38D-05
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.55D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.657 Goal= None Shift= 0.000
Gap= 1.657 Goal= None Shift= 0.000
RMSDP=4.50D-05 MaxDP=1.04D-03 OVMax= 2.13D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.952966474650008 Delta-E= -0.000006804987 Rises=F Damp=F
DIIS: error= 3.20D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.952966474650008 IErMin= 2 ErrMin= 3.20D-05
ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 1.38D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.485D-01 0.105D+01
Coeff: -0.485D-01 0.105D+01
Gap= 0.196 Goal= None Shift= 0.000
Gap= 0.196 Goal= None Shift= 0.000
RMSDP=6.95D-06 MaxDP=1.52D-04 DE=-6.80D-06 OVMax= 1.99D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.952966913735320 Delta-E= -0.000000439085 Rises=F Damp=F
DIIS: error= 7.78D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.952966913735320 IErMin= 1 ErrMin= 7.78D-06
ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.196 Goal= None Shift= 0.000
Gap= 0.196 Goal= None Shift= 0.000
RMSDP=6.95D-06 MaxDP=1.52D-04 DE=-4.39D-07 OVMax= 8.58D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.952966913946500 Delta-E= -0.000000000211 Rises=F Damp=F
DIIS: error= 4.29D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.952966913946500 IErMin= 2 ErrMin= 4.29D-07
ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-12 BMatP= 2.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.479D-01 0.105D+01
Coeff: -0.479D-01 0.105D+01
Gap= 0.196 Goal= None Shift= 0.000
Gap= 0.196 Goal= None Shift= 0.000
RMSDP=3.20D-08 MaxDP=5.75D-07 DE=-2.11D-10 OVMax= 1.22D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.952966913949848 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 6.14D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.952966913949848 IErMin= 3 ErrMin= 6.14D-08
ErrMax= 6.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 7.31D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.130D-02-0.636D-01 0.106D+01
Coeff: 0.130D-02-0.636D-01 0.106D+01
Gap= 0.196 Goal= None Shift= 0.000
Gap= 0.196 Goal= None Shift= 0.000
RMSDP=7.71D-09 MaxDP=2.13D-07 DE=-3.35D-12 OVMax= 6.55D-07
SCF Done: E(UCAM-B3LYP) = -0.952966913950 A.U. after 5 cycles
NFock= 5 Conv=0.77D-08 -V/T= 2.2831
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.426796779443D-01 PE=-2.245251805763D+00 EE= 3.244234229799D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:02:54 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12367168D+02
**** Warning!!: The largest beta MO coefficient is 0.12367168D+02
Leave Link 801 at Tue Feb 23 10:02:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.323170809045694
Root 2 : 7.046902084346820
Root 3 : 10.596953778704240
Root 4 : 11.293472052663090
Root 5 : 12.206018491196150
Root 6 : 13.154239275390590
Root 7 : 13.298308960907800
Root 8 : 13.958331274434000
Root 9 : 13.958331274444520
Root 10 : 15.614132836243820
Root 11 : 15.824600912889490
Root 12 : 15.824600912900220
Root 13 : 16.713734150879890
Root 14 : 16.713734151928270
Root 15 : 18.000906753172820
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001448332011101
Root 4 not converged, maximum delta is 0.002994592819902
Root 5 not converged, maximum delta is 0.001623013502580
Root 6 not converged, maximum delta is 0.004145389300300
Root 7 not converged, maximum delta is 0.003718988731472
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.004276377784339
Root 11 has converged.
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.341716937713193
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.341717612437303
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.323243121438772 Change is -0.000072312393078
Root 2 : 7.046805197963789 Change is -0.000096886383031
Root 3 : 10.596442989074340 Change is -0.000510789629898
Root 4 : 11.292775733809220 Change is -0.000696318853875
Root 5 : 12.205514342810030 Change is -0.000504148386110
Root 6 : 13.153549720825560 Change is -0.000689554565028
Root 7 : 13.295880468529420 Change is -0.002428492378378
Root 8 : 13.958122924978790 Change is -0.000208349455209
Root 9 : 13.958122924989310 Change is -0.000208349455209
Root 10 : 15.610961921748410 Change is -0.003170914495412
Root 11 : 15.824560810981260 Change is -0.000040101908238
Root 12 : 15.824560810992010 Change is -0.000040101908208
Root 13 : 16.713575812843580 Change is -0.000158339084697
Root 14 : 16.713575812848280 Change is -0.000158338031612
Root 15 : 18.000844606011640 Change is -0.000062147161182
Iteration 3 Dimension 38 NMult 30 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001237748559508
Root 9 not converged, maximum delta is 0.001237748559510
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.446263293226438
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.446262644580148
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.323243315275954 Change is -0.000000193837182
Root 2 : 7.046805196041174 Change is -0.000000001922615
Root 3 : 10.596441618209790 Change is -0.000001370864552
Root 4 : 11.292762269689900 Change is -0.000013464119318
Root 5 : 12.205513697863130 Change is -0.000000644946907
Root 6 : 13.153539839353840 Change is -0.000009881471715
Root 7 : 13.295868854388330 Change is -0.000011614141095
Root 8 : 13.958122924978830 Change is 0.000000000000036
Root 9 : 13.958122924989270 Change is -0.000000000000036
Root 10 : 15.610951065619750 Change is -0.000010856128655
Root 11 : 15.824560810981270 Change is 0.000000000000012
Root 12 : 15.824560810991990 Change is -0.000000000000024
Root 13 : 16.713575581464240 Change is -0.000000231384043
Root 14 : 16.713575581468600 Change is -0.000000231374979
Root 15 : 18.000844606010380 Change is -0.000000000001257
Iteration 4 Dimension 40 NMult 38 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001173864510379
Root 9 not converged, maximum delta is 0.001173864510381
Root 10 has converged.
Root 11 not converged, maximum delta is 0.003278537884226
Root 12 not converged, maximum delta is 0.003278537884226
Root 13 not converged, maximum delta is 0.004673449834114
Root 14 not converged, maximum delta is 0.004673446870574
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.323243315275887 Change is 0.000000000000066
Root 2 : 7.046805196041204 Change is 0.000000000000030
Root 3 : 10.596441618209790 Change is -0.000000000000006
Root 4 : 11.292762269689920 Change is 0.000000000000018
Root 5 : 12.205513697863160 Change is 0.000000000000030
Root 6 : 13.153539839353810 Change is -0.000000000000036
Root 7 : 13.295868854388290 Change is -0.000000000000036
Root 8 : 13.958122601749750 Change is -0.000000323229075
Root 9 : 13.958122601760220 Change is -0.000000323229051
Root 10 : 15.610951065619730 Change is -0.000000000000024
Root 11 : 15.824560810981240 Change is -0.000000000000030
Root 12 : 15.824560810991920 Change is -0.000000000000073
Root 13 : 16.713575581464220 Change is -0.000000000000018
Root 14 : 16.713575581468630 Change is 0.000000000000036
Root 15 : 18.000844606010380 Change is -0.000000000000006
Convergence on energies, max DE= 3.23D-07.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.89D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.1709 10.0547 1.7359
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.5279 0.2787 0.0898
7 0.0000 0.0000 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
11 1.4630 0.0230 0.0000 2.1409 0.8300
12 -0.0230 1.4630 0.0000 2.1409 0.8300
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2451 0.0601 0.1546
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1177 0.0138 0.0191
7 0.0000 0.0000 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
11 -0.6150 -0.0097 0.0000 0.3783 0.4336
12 0.0097 -0.6150 0.0000 0.3783 0.4336
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0215 -1.3655 0.0000
12 1.3655 0.0215 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.1976 -1.1668 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0883 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8703 -0.8703 -0.5703 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.5226 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0171 0.0171 -2.5487 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 -1.3655 -0.0215
12 0.0000 0.0000 0.0000 0.0000 0.0215 -1.3655
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.5586 0.2639
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 -22.2155 22.2155 0.0000 0.0000
12 22.2155 -22.2155 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 -0.0001 0.0001 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7771 0.7771 0.5181
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0621 -0.0621 -0.0414
7 0.0000 0.0000 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
11 -0.8997 -0.0002 0.0000 0.8999 0.5999
12 -0.0002 -0.8997 0.0000 0.8999 0.5999
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym -1.3232 eV -936.97 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70137
1B -> 2B -0.70137
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00159521312
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.0468 eV 175.94 nm f=1.7359 <S**2>=0.000
1A -> 2A 0.67630
1A -> 4A -0.20409
1B -> 2B 0.67630
1B -> 4B -0.20409
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.5964 eV 117.01 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70434
1B -> 3B -0.70434
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.2928 eV 109.79 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.69993
1B -> 4B -0.69993
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.2055 eV 101.58 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70609
1B -> 3B 0.70609
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.1535 eV 94.26 nm f=0.0898 <S**2>=0.000
1A -> 2A 0.20335
1A -> 4A 0.67692
1B -> 2B 0.20335
1B -> 4B 0.67692
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.2959 eV 93.25 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70479
1B -> 5B 0.70479
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.9581 eV 88.83 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.66487
1A -> 7A -0.23983
1B -> 6B 0.66487
1B -> 7B 0.23982
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.9581 eV 88.83 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.23983
1A -> 7A -0.66487
1B -> 6B -0.23982
1B -> 7B 0.66487
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.6110 eV 79.42 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70612
1B -> 5B -0.70612
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8246 eV 78.35 nm f=0.8300 <S**2>=0.000
1A -> 6A 0.69091
1A -> 7A 0.15046
1B -> 6B 0.69091
1B -> 7B 0.15046
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.8246 eV 78.35 nm f=0.8300 <S**2>=0.000
1A -> 6A -0.15046
1A -> 7A 0.69091
1B -> 6B -0.15046
1B -> 7B 0.69091
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 16.7136 eV 74.18 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.55892
1A -> 9A -0.43246
1B -> 8B 0.55891
1B -> 9B 0.43248
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 16.7136 eV 74.18 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.43246
1A -> 9A 0.55892
1B -> 8B 0.43248
1B -> 9B -0.55891
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 18.0008 eV 68.88 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.63058
1A -> 9A -0.31991
1B -> 8B -0.63057
1B -> 9B -0.31993
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:03:01 2021, MaxMem= 33554432 cpu: 6.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 38 4.535343
Leave Link 108 at Tue Feb 23 10:03:01 2021, 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 Tue Feb 23 10:03:01 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:03:01 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:03:01 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:03:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:03:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.759414898508358
Leave Link 401 at Tue Feb 23 10:03:01 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338330.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.948826248418450
DIIS: error= 7.07D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.948826248418450 IErMin= 1 ErrMin= 7.07D-04
ErrMax= 7.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 1.22D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.07D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.623 Goal= None Shift= 0.000
Gap= 1.623 Goal= None Shift= 0.000
RMSDP=4.38D-05 MaxDP=1.02D-03 OVMax= 2.03D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.948832378873734 Delta-E= -0.000006130455 Rises=F Damp=F
DIIS: error= 2.88D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.948832378873734 IErMin= 2 ErrMin= 2.88D-05
ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-08 BMatP= 1.22D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.487D-01 0.105D+01
Coeff: -0.487D-01 0.105D+01
Gap= 0.190 Goal= None Shift= 0.000
Gap= 0.190 Goal= None Shift= 0.000
RMSDP=6.80D-06 MaxDP=1.50D-04 DE=-6.13D-06 OVMax= 1.91D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.948833894156114 Delta-E= -0.000001515282 Rises=F Damp=F
DIIS: error= 1.18D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.948833894156114 IErMin= 1 ErrMin= 1.18D-05
ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 4.17D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.190 Goal= None Shift= 0.000
Gap= 0.190 Goal= None Shift= 0.000
RMSDP=6.80D-06 MaxDP=1.50D-04 DE=-1.52D-06 OVMax= 9.33D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.948833894479540 Delta-E= -0.000000000323 Rises=F Damp=F
DIIS: error= 6.52D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.948833894479540 IErMin= 2 ErrMin= 6.52D-07
ErrMax= 6.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 4.17D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.356D-01 0.104D+01
Coeff: -0.356D-01 0.104D+01
Gap= 0.190 Goal= None Shift= 0.000
Gap= 0.190 Goal= None Shift= 0.000
RMSDP=5.95D-08 MaxDP=1.47D-06 DE=-3.23D-10 OVMax= 6.93D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.948833894466803 Delta-E= 0.000000000013 Rises=F Damp=F
DIIS: error= 1.20D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.948833894479540 IErMin= 2 ErrMin= 6.52D-07
ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 1.77D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.242D-01 0.624D+00 0.400D+00
Coeff: -0.242D-01 0.624D+00 0.400D+00
Gap= 0.190 Goal= None Shift= 0.000
Gap= 0.190 Goal= None Shift= 0.000
RMSDP=3.80D-08 MaxDP=8.28D-07 DE= 1.27D-11 OVMax= 4.87D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.948833894488259 Delta-E= -0.000000000021 Rises=F Damp=F
DIIS: error= 1.14D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.948833894488259 IErMin= 4 ErrMin= 1.14D-07
ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-13 BMatP= 1.77D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.170D-02-0.635D-01 0.601D-01 0.100D+01
Coeff: 0.170D-02-0.635D-01 0.601D-01 0.100D+01
Gap= 0.190 Goal= None Shift= 0.000
Gap= 0.190 Goal= None Shift= 0.000
RMSDP=4.51D-09 MaxDP=9.21D-08 DE=-2.15D-11 OVMax= 4.28D-07
SCF Done: E(UCAM-B3LYP) = -0.948833894488 A.U. after 6 cycles
NFock= 6 Conv=0.45D-08 -V/T= 2.2756
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.438115276501D-01 PE=-2.233471677688D+00 EE= 3.203357519708D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:03:03 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12386907D+02
**** Warning!!: The largest beta MO coefficient is 0.12386907D+02
Leave Link 801 at Tue Feb 23 10:03:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.446762293118867
Root 2 : 7.007321586522497
Root 3 : 10.548038776727940
Root 4 : 11.241866143680630
Root 5 : 12.167068901410420
Root 6 : 13.098681236706970
Root 7 : 13.154322122363460
Root 8 : 13.991806896678230
Root 9 : 13.991806896686390
Root 10 : 15.443835390661860
Root 11 : 15.831259796701120
Root 12 : 15.831259796706980
Root 13 : 16.577769979136080
Root 14 : 16.577769979227790
Root 15 : 17.872390992937180
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001340455197880
Root 4 not converged, maximum delta is 0.003122319181861
Root 5 not converged, maximum delta is 0.001537341143848
Root 6 not converged, maximum delta is 0.004191501852340
Root 7 not converged, maximum delta is 0.003584376370574
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.004253228972079
Root 11 not converged, maximum delta is 0.001174176324345
Root 12 not converged, maximum delta is 0.001174176324343
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.041734021093229
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.041736183518475
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.446831121674909 Change is -0.000068828556042
Root 2 : 7.007184365651349 Change is -0.000137220871148
Root 3 : 10.547555808875780 Change is -0.000482967852155
Root 4 : 11.241189747810880 Change is -0.000676395869743
Root 5 : 12.166666790744770 Change is -0.000402110665646
Root 6 : 13.097996589076080 Change is -0.000684647630886
Root 7 : 13.152134615803430 Change is -0.002187506560032
Root 8 : 13.991607425347490 Change is -0.000199471330742
Root 9 : 13.991607425355710 Change is -0.000199471330688
Root 10 : 15.441080594515470 Change is -0.002754796146394
Root 11 : 15.831214872475870 Change is -0.000044924225247
Root 12 : 15.831214872481770 Change is -0.000044924225205
Root 13 : 16.577600968594010 Change is -0.000169010633782
Root 14 : 16.577600968655780 Change is -0.000169010480305
Root 15 : 17.872313462678560 Change is -0.000077530258620
Iteration 3 Dimension 40 NMult 30 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 not converged, maximum delta is 0.006338556147673
Root 12 not converged, maximum delta is 0.006338556147680
Root 13 not converged, maximum delta is 0.053683930324703
Root 14 not converged, maximum delta is 0.053685160105854
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.446831307166356 Change is -0.000000185491447
Root 2 : 7.007184269931824 Change is -0.000000095719525
Root 3 : 10.547554372817930 Change is -0.000001436057851
Root 4 : 11.241175748540940 Change is -0.000013999269944
Root 5 : 12.166666310943950 Change is -0.000000479800820
Root 6 : 13.097985967393780 Change is -0.000010621682298
Root 7 : 13.152124943082120 Change is -0.000009672721303
Root 8 : 13.991607425347500 Change is 0.000000000000006
Root 9 : 13.991607425355660 Change is -0.000000000000048
Root 10 : 15.441071010240070 Change is -0.000009584275398
Root 11 : 15.831214782837820 Change is -0.000000089638056
Root 12 : 15.831214782843760 Change is -0.000000089638019
Root 13 : 16.577600650362090 Change is -0.000000318231910
Root 14 : 16.577600650381770 Change is -0.000000318274012
Root 15 : 17.872313462673090 Change is -0.000000000005474
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.2307 10.4375 1.7918
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.5363 0.2876 0.0923
7 0.0000 0.0000 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
11 1.4533 -0.1743 0.0000 2.1424 0.8309
12 0.1743 1.4533 0.0000 2.1424 0.8309
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2371 0.0562 0.1456
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1240 0.0154 0.0213
7 0.0000 0.0000 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
11 -0.6098 0.0731 0.0000 0.3772 0.4322
12 -0.0731 -0.6098 0.0000 0.3772 0.4322
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 -0.1658 -1.3828 0.0000
12 1.3828 -0.1658 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.2033 -1.2009 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0754 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8651 -0.8651 -0.5469 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.5626 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.0030 -0.0030 -2.5868 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 -1.3828 0.1658
12 0.0000 0.0000 0.0000 0.0000 -0.1658 -1.3828
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.5743 0.2665
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 170.4177 -170.4177 0.0000 0.0000
12 -170.4177 170.4177 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7661 0.7661 0.5107
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0665 -0.0665 -0.0443
7 0.0000 0.0000 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
11 -0.8862 -0.0127 0.0000 0.8989 0.5993
12 -0.0127 -0.8862 0.0000 0.8989 0.5993
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym -1.4468 eV -856.94 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70155
1B -> 2B -0.70155
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00200396899
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.0072 eV 176.94 nm f=1.7918 <S**2>=0.000
1A -> 2A 0.67589
1A -> 4A -0.20535
1B -> 2B 0.67589
1B -> 4B -0.20535
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.5476 eV 117.55 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70354
1B -> 3B -0.70354
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.2412 eV 110.29 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70013
1B -> 4B -0.70013
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.1667 eV 101.90 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70610
1B -> 3B 0.70610
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.0980 eV 94.66 nm f=0.0923 <S**2>=0.000
1A -> 2A 0.20456
1A -> 4A 0.67653
1B -> 2B 0.20456
1B -> 4B 0.67653
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.1521 eV 94.27 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70413
1B -> 5B 0.70413
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.9916 eV 88.61 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.69814
1A -> 7A 0.11029
1B -> 6B 0.69814
1B -> 7B -0.11029
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.9916 eV 88.61 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.11029
1A -> 7A -0.69814
1B -> 6B 0.11029
1B -> 7B 0.69814
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.4411 eV 80.30 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70613
1B -> 5B -0.70613
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8312 eV 78.32 nm f=0.8309 <S**2>=0.000
1A -> 6A 0.65137
1A -> 7A -0.27515
1B -> 6B 0.65137
1B -> 7B -0.27515
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.8312 eV 78.32 nm f=0.8309 <S**2>=0.000
1A -> 6A 0.27515
1A -> 7A 0.65137
1B -> 6B 0.27515
1B -> 7B 0.65137
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 16.5776 eV 74.79 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70515
1B -> 9B -0.70515
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 16.5776 eV 74.79 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.70515
1B -> 8B 0.70515
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.8723 eV 69.37 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.70622
1B -> 8B -0.70622
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 39 4.629829
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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 2.450000( 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
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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 0.2159906974 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.72D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:03:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:03:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.756882868089627
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338302.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.944868582669920
DIIS: error= 6.61D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.944868582669920 IErMin= 1 ErrMin= 6.61D-04
ErrMax= 6.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 1.08D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.61D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.589 Goal= None Shift= 0.000
Gap= 1.589 Goal= None Shift= 0.000
RMSDP=4.28D-05 MaxDP=9.97D-04 OVMax= 1.94D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.944874110449517 Delta-E= -0.000005527780 Rises=F Damp=F
DIIS: error= 2.59D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.944874110449517 IErMin= 2 ErrMin= 2.59D-05
ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 1.08D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.488D-01 0.105D+01
Coeff: -0.488D-01 0.105D+01
Gap= 0.185 Goal= None Shift= 0.000
Gap= 0.185 Goal= None Shift= 0.000
RMSDP=6.66D-06 MaxDP=1.47D-04 DE=-5.53D-06 OVMax= 1.83D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.944877011580585 Delta-E= -0.000002901131 Rises=F Damp=F
DIIS: error= 1.42D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.944877011580585 IErMin= 1 ErrMin= 1.42D-05
ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 6.63D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.185 Goal= None Shift= 0.000
Gap= 0.185 Goal= None Shift= 0.000
RMSDP=6.66D-06 MaxDP=1.47D-04 DE=-2.90D-06 OVMax= 9.76D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.944877012082998 Delta-E= -0.000000000502 Rises=F Damp=F
DIIS: error= 4.98D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.944877012082998 IErMin= 2 ErrMin= 4.98D-07
ErrMax= 4.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 6.63D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.353D-01 0.104D+01
Coeff: -0.353D-01 0.104D+01
Gap= 0.185 Goal= None Shift= 0.000
Gap= 0.185 Goal= None Shift= 0.000
RMSDP=4.98D-08 MaxDP=1.03D-06 DE=-5.02D-10 OVMax= 9.73D-07
Cycle 5 Pass 1 IDiag 1:
E=-0.944877012085395 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.22D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.944877012085395 IErMin= 3 ErrMin= 3.22D-08
ErrMax= 3.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-14 BMatP= 1.31D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.224D-02-0.900D-01 0.109D+01
Coeff: 0.224D-02-0.900D-01 0.109D+01
Gap= 0.185 Goal= None Shift= 0.000
Gap= 0.185 Goal= None Shift= 0.000
RMSDP=5.06D-09 MaxDP=6.65D-08 DE=-2.40D-12 OVMax= 9.68D-08
SCF Done: E(UCAM-B3LYP) = -0.944877012085 A.U. after 5 cycles
NFock= 5 Conv=0.51D-08 -V/T= 2.2681
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.451076182484D-01 PE=-2.222386297591D+00 EE= 3.164109698732D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12405902D+02
**** Warning!!: The largest beta MO coefficient is 0.12405902D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 6 was old state 7
New state 7 was old state 6
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -1.563701758213651
Root 2 : 6.971607547457550
Root 3 : 10.495407762295680
Root 4 : 11.193709921494780
Root 5 : 12.128375370274380
Root 6 : 13.027436597689440
Root 7 : 13.048029623090520
Root 8 : 14.026805070795960
Root 9 : 14.026805070806650
Root 10 : 15.283825470952390
Root 11 : 15.841139519048430
Root 12 : 15.841139519054190
Root 13 : 16.448184832802470
Root 14 : 16.448184832950230
Root 15 : 17.749826022806300
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001255923190763
Root 4 not converged, maximum delta is 0.003219755400178
Root 5 not converged, maximum delta is 0.001539718936362
Root 6 not converged, maximum delta is 0.003408370068122
Root 7 not converged, maximum delta is 0.004321197313517
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.004078500130151
Root 11 not converged, maximum delta is 0.001049142531403
Root 12 not converged, maximum delta is 0.001049142531402
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.485548992761272
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.485548048882484
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.563767659142119 Change is -0.000065900928468
Root 2 : 6.971477220652389 Change is -0.000130326805161
Root 3 : 10.494955084726660 Change is -0.000452677569020
Root 4 : 11.193052465640780 Change is -0.000657455854005
Root 5 : 12.128069734827990 Change is -0.000305635446387
Root 6 : 13.025484912033480 Change is -0.001951685655961
Root 7 : 13.047350175946090 Change is -0.000679447144430
Root 8 : 14.026613502106090 Change is -0.000191568689876
Root 9 : 14.026613502116790 Change is -0.000191568689858
Root 10 : 15.281512204776630 Change is -0.002313266175768
Root 11 : 15.841062296620300 Change is -0.000077222428135
Root 12 : 15.841062296626070 Change is -0.000077222428123
Root 13 : 16.448015849947660 Change is -0.000168983002563
Root 14 : 16.448015850942280 Change is -0.000168981860188
Root 15 : 17.749685321211200 Change is -0.000140701595108
Iteration 3 Dimension 40 NMult 30 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001235708726146
Root 9 not converged, maximum delta is 0.001235708726146
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.176099474392099
Root 14 not converged, maximum delta is 0.176099809960709
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.563767834203894 Change is -0.000000175061775
Root 2 : 6.971477133960016 Change is -0.000000086692373
Root 3 : 10.494953561471550 Change is -0.000001523255118
Root 4 : 11.193038035297100 Change is -0.000014430343677
Root 5 : 12.128069418846780 Change is -0.000000315981212
Root 6 : 13.025477339611110 Change is -0.000007572422363
Root 7 : 13.047339631568260 Change is -0.000010544377829
Root 8 : 14.026613502060030 Change is -0.000000000046053
Root 9 : 14.026613502070760 Change is -0.000000000046029
Root 10 : 15.281504295436080 Change is -0.000007909340549
Root 11 : 15.841062179349350 Change is -0.000000117270948
Root 12 : 15.841062179355110 Change is -0.000000117270954
Root 13 : 16.448015482020110 Change is -0.000000367927553
Root 14 : 16.448015482037250 Change is -0.000000368905032
Root 15 : 17.749685320799290 Change is -0.000000000411905
Iteration 4 Dimension 42 NMult 40 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001403360806488
Root 9 not converged, maximum delta is 0.001403360806485
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.563767834203885 Change is 0.000000000000009
Root 2 : 6.971477133959955 Change is -0.000000000000060
Root 3 : 10.494953561471520 Change is -0.000000000000024
Root 4 : 11.193038035297100 Change is 0.000000000000000
Root 5 : 12.128069418846810 Change is 0.000000000000036
Root 6 : 13.025477339611160 Change is 0.000000000000048
Root 7 : 13.047339631568300 Change is 0.000000000000036
Root 8 : 14.026613064553330 Change is -0.000000437506709
Root 9 : 14.026613064564060 Change is -0.000000437506709
Root 10 : 15.281504295436020 Change is -0.000000000000054
Root 11 : 15.841062179349300 Change is -0.000000000000048
Root 12 : 15.841062179355000 Change is -0.000000000000109
Root 13 : 16.448015482020160 Change is 0.000000000000048
Root 14 : 16.448015482037240 Change is -0.000000000000012
Root 15 : 17.749685320799340 Change is 0.000000000000054
Convergence on energies, max DE= 4.38D-07.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.2905 10.8273 1.8493
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.5459 0.2980 0.0953
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
11 1.3750 -0.5025 0.0000 2.1433 0.8318
12 0.5025 1.3750 0.0000 2.1433 0.8318
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2293 0.0526 0.1369
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.1300 0.0169 0.0235
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
11 -0.5761 0.2106 0.0000 0.3762 0.4309
12 -0.2106 -0.5761 0.0000 0.3762 0.4309
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 -0.4874 -1.3337 0.0000
12 1.3337 -0.4874 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.2090 -1.2349 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0618 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8590 -0.8590 -0.5199 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.6017 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.0231 -0.0231 -2.6277 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 -1.3337 0.4874
12 0.0000 0.0000 0.0000 0.0000 -0.4874 -1.3337
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.5905 0.2692
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 473.9523 -473.9524 0.0000 0.0000
12 -473.9524 473.9523 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7547 0.7547 0.5031
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0710 -0.0710 -0.0473
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
11 -0.7922 -0.1058 0.0000 0.8980 0.5987
12 -0.1058 -0.7922 0.0000 0.8980 0.5987
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym -1.5638 eV -792.86 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70171
1B -> 2B -0.70171
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00234442507
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.9715 eV 177.84 nm f=1.8493 <S**2>=0.000
1A -> 2A 0.67547
1A -> 4A -0.20664
1B -> 2B 0.67547
1B -> 4B -0.20664
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.4950 eV 118.14 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70256
1B -> 3B -0.70256
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.1930 eV 110.77 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70031
1B -> 4B -0.70031
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.1281 eV 102.23 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70610
1B -> 3B 0.70610
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.0255 eV 95.19 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70328
1B -> 5B 0.70328
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 13.0473 eV 95.03 nm f=0.0953 <S**2>=0.000
1A -> 2A 0.20580
1A -> 4A 0.67612
1B -> 2B 0.20580
1B -> 4B 0.67612
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.0266 eV 88.39 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.10129
1A -> 7A -0.69950
1B -> 6B 0.69951
1B -> 7B -0.10125
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.0266 eV 88.39 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.69950
1A -> 7A -0.10129
1B -> 6B 0.10125
1B -> 7B 0.69951
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.2815 eV 81.13 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70613
1B -> 5B -0.70613
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8411 eV 78.27 nm f=0.8318 <S**2>=0.000
1A -> 6A -0.40778
1A -> 7A 0.57768
1B -> 6B 0.57771
1B -> 7B -0.40774
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.8411 eV 78.27 nm f=0.8318 <S**2>=0.000
1A -> 6A 0.57768
1A -> 7A 0.40778
1B -> 6B 0.40774
1B -> 7B 0.57771
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 16.4480 eV 75.38 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.12650
1A -> 9A 0.69530
1B -> 8B -0.69530
1B -> 9B 0.12651
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 16.4480 eV 75.38 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.69530
1A -> 9A -0.12650
1B -> 8B 0.12651
1B -> 9B 0.69530
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.7497 eV 69.85 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.70677
1B -> 9B -0.70677
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:03:18 2021, MaxMem= 33554432 cpu: 6.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 40 4.724315
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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 2.500000( 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 Tue Feb 23 10:03:18 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:03:18 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:03:18 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:03:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:03:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.754468792728678
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338302.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.941080085072785
DIIS: error= 6.17D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.941080085072785 IErMin= 1 ErrMin= 6.17D-04
ErrMax= 6.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-06 BMatP= 9.49D-06
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.17D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.557 Goal= None Shift= 0.000
Gap= 1.557 Goal= None Shift= 0.000
RMSDP=4.18D-05 MaxDP=9.76D-04 OVMax= 1.85D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.941085068895976 Delta-E= -0.000004983823 Rises=F Damp=F
DIIS: error= 2.51D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.941085068895976 IErMin= 2 ErrMin= 2.51D-05
ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-08 BMatP= 9.49D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.490D-01 0.105D+01
Coeff: -0.490D-01 0.105D+01
Gap= 0.180 Goal= None Shift= 0.000
Gap= 0.180 Goal= None Shift= 0.000
RMSDP=6.52D-06 MaxDP=1.44D-04 DE=-4.98D-06 OVMax= 1.75D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.941089138690368 Delta-E= -0.000004069794 Rises=F Damp=F
DIIS: error= 1.22D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.941089138690368 IErMin= 1 ErrMin= 1.22D-05
ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-09 BMatP= 6.40D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.180 Goal= None Shift= 0.000
Gap= 0.180 Goal= None Shift= 0.000
RMSDP=6.52D-06 MaxDP=1.44D-04 DE=-4.07D-06 OVMax= 1.20D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.941089139325956 Delta-E= -0.000000000636 Rises=F Damp=F
DIIS: error= 6.78D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.941089139325956 IErMin= 2 ErrMin= 6.78D-07
ErrMax= 6.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 6.40D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.392D-01 0.104D+01
Coeff: -0.392D-01 0.104D+01
Gap= 0.180 Goal= None Shift= 0.000
Gap= 0.180 Goal= None Shift= 0.000
RMSDP=8.61D-08 MaxDP=1.71D-06 DE=-6.36D-10 OVMax= 1.27D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.941089139329190 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 3.90D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.941089139329190 IErMin= 3 ErrMin= 3.90D-08
ErrMax= 3.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-14 BMatP= 1.60D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.208D-02-0.806D-01 0.108D+01
Coeff: 0.208D-02-0.806D-01 0.108D+01
Gap= 0.180 Goal= None Shift= 0.000
Gap= 0.180 Goal= None Shift= 0.000
RMSDP=7.79D-09 MaxDP=1.60D-07 DE=-3.23D-12 OVMax= 4.69D-07
SCF Done: E(UCAM-B3LYP) = -0.941089139329 A.U. after 5 cycles
NFock= 5 Conv=0.78D-08 -V/T= 2.2606
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.465468235376D-01 PE=-2.211949610474D+00 EE= 3.126427641713D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:03:20 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12417750D+02
**** Warning!!: The largest beta MO coefficient is 0.12417750D+02
Leave Link 801 at Tue Feb 23 10:03:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.674405844031443
Root 2 : 6.939507786813432
Root 3 : 10.438961861983320
Root 4 : 11.148807612453100
Root 5 : 12.089929398285110
Root 6 : 12.918649205501740
Root 7 : 13.001976440451340
Root 8 : 14.062834677753570
Root 9 : 14.062834677764360
Root 10 : 15.135766310860100
Root 11 : 15.853666138077080
Root 12 : 15.853666138087290
Root 13 : 16.324701638524310
Root 14 : 16.324701643655100
Root 15 : 17.632784215562450
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001141684443614
Root 4 not converged, maximum delta is 0.003289220449334
Root 5 not converged, maximum delta is 0.001482119866107
Root 6 not converged, maximum delta is 0.003625590134000
Root 7 not converged, maximum delta is 0.004422309786678
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.003880954564881
Root 11 not converged, maximum delta is 0.001135884789754
Root 12 not converged, maximum delta is 0.001135884789747
Root 13 not converged, maximum delta is 0.330045691331007
Root 14 not converged, maximum delta is 0.330035598917099
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.674468815801684 Change is -0.000062971770242
Root 2 : 6.939382562209177 Change is -0.000125224604255
Root 3 : 10.438600937823300 Change is -0.000360924160021
Root 4 : 11.148165361031470 Change is -0.000642251421630
Root 5 : 12.089631436522780 Change is -0.000297961762339
Root 6 : 12.916892446057320 Change is -0.001756759444418
Root 7 : 13.001299284608470 Change is -0.000677155842870
Root 8 : 14.062648953895090 Change is -0.000185723858473
Root 9 : 14.062648953905850 Change is -0.000185723858516
Root 10 : 15.133951232401920 Change is -0.001815078458178
Root 11 : 15.853621345329650 Change is -0.000044792747438
Root 12 : 15.853621345339850 Change is -0.000044792747438
Root 13 : 16.324511159108880 Change is -0.000190479415426
Root 14 : 16.324511183361830 Change is -0.000190460293276
Root 15 : 17.632668950653470 Change is -0.000115264908976
Iteration 3 Dimension 40 NMult 30 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 not converged, maximum delta is 0.007671823496690
Root 12 not converged, maximum delta is 0.007671823496676
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.049612884201323
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.049612242469804
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.674468977767276 Change is -0.000000161965592
Root 2 : 6.939382488114771 Change is -0.000000074094406
Root 3 : 10.438599493662890 Change is -0.000001444160411
Root 4 : 11.148150533460850 Change is -0.000014827570616
Root 5 : 12.089631181816710 Change is -0.000000254706066
Root 6 : 12.916886197630510 Change is -0.000006248426808
Root 7 : 13.001288732190360 Change is -0.000010552418112
Root 8 : 14.062648907068930 Change is -0.000000046826164
Root 9 : 14.062648907079730 Change is -0.000000046826121
Root 10 : 15.133947341673680 Change is -0.000003890728239
Root 11 : 15.853621255952530 Change is -0.000000089377114
Root 12 : 15.853621255962690 Change is -0.000000089377162
Root 13 : 16.324510739330770 Change is -0.000000444031055
Root 14 : 16.324510739401860 Change is -0.000000419707021
Root 15 : 17.632668928557990 Change is -0.000000022095475
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.3502 11.2237 1.9082
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.5568 0.3100 0.0987
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
11 1.4351 0.2898 0.0000 2.1436 0.8326
12 -0.2898 1.4351 0.0000 2.1436 0.8326
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2217 0.0492 0.1285
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.1355 0.0184 0.0256
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
11 -0.6006 -0.1213 0.0000 0.3755 0.4296
12 0.1213 -0.6006 0.0000 0.3755 0.4296
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.2865 -1.4188 0.0000
12 1.4188 0.2865 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.2147 -1.2688 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0476 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8520 -0.8520 -0.4884 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.6402 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.0435 -0.0435 -2.6715 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 -1.4188 -0.2865
12 0.0000 0.0000 0.0000 0.0000 0.2865 -1.4188
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.6070 0.2720
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 -290.7293 290.7293 0.0000 0.0000
12 290.7293 -290.7294 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 -0.0001 0.0001 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7429 0.7429 0.4953
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0754 -0.0754 -0.0503
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
11 -0.8620 -0.0351 0.0000 0.8971 0.5981
12 -0.0351 -0.8620 0.0000 0.8971 0.5981
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym -1.6745 eV -740.44 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70187
1B -> 2B -0.70187
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00262474466
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.9394 eV 178.67 nm f=1.9082 <S**2>=0.000
1A -> 2A 0.67503
1A -> 4A -0.20797
1B -> 2B 0.67503
1B -> 4B -0.20797
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.4386 eV 118.77 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70145
1B -> 3B -0.70145
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.1482 eV 111.22 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70048
1B -> 4B -0.70048
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.0896 eV 102.55 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70608
1B -> 3B 0.70608
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.9169 eV 95.99 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70229
1B -> 5B 0.70229
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 13.0013 eV 95.36 nm f=0.0987 <S**2>=0.000
1A -> 2A 0.20708
1A -> 4A 0.67570
1B -> 2B 0.20708
1B -> 4B 0.67570
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.0626 eV 88.17 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.57629
1A -> 7A 0.40922
1B -> 6B -0.11829
1B -> 7B 0.69683
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.0626 eV 88.17 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.40922
1A -> 7A -0.57629
1B -> 6B 0.69683
1B -> 7B 0.11829
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.1339 eV 81.92 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70612
1B -> 5B -0.70612
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8536 eV 78.21 nm f=0.8326 <S**2>=0.000
1A -> 6A 0.60332
1A -> 7A -0.36878
1B -> 7B 0.70362
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.8536 eV 78.21 nm f=0.8326 <S**2>=0.000
1A -> 6A 0.36878
1A -> 7A 0.60332
1B -> 6B 0.70362
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 16.3245 eV 75.95 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.62549
1A -> 9A -0.32895
1B -> 8B 0.34405
1B -> 9B 0.61732
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 16.3245 eV 75.95 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.32895
1A -> 9A 0.62549
1B -> 8B -0.61732
1B -> 9B 0.34405
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.6327 eV 70.32 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.66030
1A -> 9A -0.25294
1B -> 8B -0.26890
1B -> 9B -0.65397
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:03:26 2021, MaxMem= 33554432 cpu: 5.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 41 4.818802
Leave Link 108 at Tue Feb 23 10:03:26 2021, 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 Tue Feb 23 10:03:26 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:03:26 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:03:26 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:03:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:03:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.752167226180383
Leave Link 401 at Tue Feb 23 10:03:26 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338302.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.937454409938502
DIIS: error= 5.74D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.937454409938502 IErMin= 1 ErrMin= 5.74D-04
ErrMax= 5.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-06 BMatP= 8.37D-06
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.74D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.527 Goal= None Shift= 0.000
Gap= 1.527 Goal= None Shift= 0.000
RMSDP=4.09D-05 MaxDP=9.55D-04 OVMax= 1.77D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.937458898766156 Delta-E= -0.000004488828 Rises=F Damp=F
DIIS: error= 2.45D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.937458898766156 IErMin= 2 ErrMin= 2.45D-05
ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-08 BMatP= 8.37D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.492D-01 0.105D+01
Coeff: -0.492D-01 0.105D+01
Gap= 0.175 Goal= None Shift= 0.000
Gap= 0.175 Goal= None Shift= 0.000
RMSDP=6.38D-06 MaxDP=1.42D-04 DE=-4.49D-06 OVMax= 1.67D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.937463371047659 Delta-E= -0.000004472282 Rises=F Damp=F
DIIS: error= 1.35D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.937463371047659 IErMin= 1 ErrMin= 1.35D-05
ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-09 BMatP= 5.88D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.175 Goal= None Shift= 0.000
Gap= 0.175 Goal= None Shift= 0.000
RMSDP=6.38D-06 MaxDP=1.42D-04 DE=-4.47D-06 OVMax= 1.67D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.937463371993788 Delta-E= -0.000000000946 Rises=F Damp=F
DIIS: error= 8.29D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.937463371993788 IErMin= 2 ErrMin= 8.29D-07
ErrMax= 8.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 5.88D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.525D-01 0.105D+01
Coeff: -0.525D-01 0.105D+01
Gap= 0.175 Goal= None Shift= 0.000
Gap= 0.175 Goal= None Shift= 0.000
RMSDP=1.55D-07 MaxDP=3.65D-06 DE=-9.46D-10 OVMax= 8.71D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.937463371971352 Delta-E= 0.000000000022 Rises=F Damp=F
DIIS: error= 1.57D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.937463371993788 IErMin= 2 ErrMin= 8.29D-07
ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 3.52D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.350D-01 0.648D+00 0.387D+00
Coeff: -0.350D-01 0.648D+00 0.387D+00
Gap= 0.175 Goal= None Shift= 0.000
Gap= 0.175 Goal= None Shift= 0.000
RMSDP=5.26D-08 MaxDP=1.14D-06 DE= 2.24D-11 OVMax= 6.74D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.937463372007384 Delta-E= -0.000000000036 Rises=F Damp=F
DIIS: error= 2.47D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.937463372007384 IErMin= 4 ErrMin= 2.47D-07
ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 3.52D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.255D-02-0.643D-01 0.118D+00 0.944D+00
Coeff: 0.255D-02-0.643D-01 0.118D+00 0.944D+00
Gap= 0.175 Goal= None Shift= 0.000
Gap= 0.175 Goal= None Shift= 0.000
RMSDP=9.04D-09 MaxDP=2.07D-07 DE=-3.60D-11 OVMax= 9.23D-07
SCF Done: E(UCAM-B3LYP) = -0.937463372007 A.U. after 6 cycles
NFock= 6 Conv=0.90D-08 -V/T= 2.2531
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.481100086802D-01 PE=-2.202118884117D+00 EE= 3.090250294725D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:03:28 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12422165D+02
**** Warning!!: The largest beta MO coefficient is 0.12422165D+02
Leave Link 801 at Tue Feb 23 10:03:28 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.779265748936635
Root 2 : 6.910735891451851
Root 3 : 10.378835576517630
Root 4 : 11.106941948447280
Root 5 : 12.051345682293420
Root 6 : 12.828874445119450
Root 7 : 12.960198070401900
Root 8 : 14.099449487599960
Root 9 : 14.099449487610750
Root 10 : 15.001853489590650
Root 11 : 15.868471277040880
Root 12 : 15.868471277050040
Root 13 : 16.206999984507740
Root 14 : 16.206999989782280
Root 15 : 17.521161313431630
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.003335918168066
Root 5 not converged, maximum delta is 0.001379115629482
Root 6 not converged, maximum delta is 0.003789113493925
Root 7 not converged, maximum delta is 0.004498126622127
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.003689957817911
Root 11 not converged, maximum delta is 0.002005982119164
Root 12 not converged, maximum delta is 0.002005982119160
Root 13 not converged, maximum delta is 0.022619710543176
Root 14 not converged, maximum delta is 0.022620834332205
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.779325322745143 Change is -0.000059573808508
Root 2 : 6.910614095346388 Change is -0.000121796105462
Root 3 : 10.378500469118740 Change is -0.000335107398884
Root 4 : 11.106308927429520 Change is -0.000633021017764
Root 5 : 12.051056610455900 Change is -0.000289071837523
Root 6 : 12.827243245147060 Change is -0.001631199972397
Root 7 : 12.959515677037240 Change is -0.000682393364665
Root 8 : 14.099253868824330 Change is -0.000195618775632
Root 9 : 14.099253868835040 Change is -0.000195618775704
Root 10 : 15.000252528539280 Change is -0.001600961051375
Root 11 : 15.868419726358420 Change is -0.000051550682460
Root 12 : 15.868419726367620 Change is -0.000051550682412
Root 13 : 16.206806247710690 Change is -0.000193736797052
Root 14 : 16.206806247760260 Change is -0.000193742022023
Root 15 : 17.521006746024010 Change is -0.000154567407626
Iteration 3 Dimension 39 NMult 30 NNew 9
CISAX will form 9 AO SS matrices at one time.
NMat= 9 NSing= 9 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.123535069555041
Root 14 not converged, maximum delta is 0.123534889106125
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.779325469192913 Change is -0.000000146447770
Root 2 : 6.910614036441906 Change is -0.000000058904482
Root 3 : 10.378500381383970 Change is -0.000000087734775
Root 4 : 11.106293633659540 Change is -0.000015293769979
Root 5 : 12.051056342624970 Change is -0.000000267830926
Root 6 : 12.827238636648050 Change is -0.000004608499005
Root 7 : 12.959504762589170 Change is -0.000010914448064
Root 8 : 14.099253867452870 Change is -0.000000001371457
Root 9 : 14.099253867463590 Change is -0.000000001371457
Root 10 : 15.000250264991190 Change is -0.000002263548085
Root 11 : 15.868419635007510 Change is -0.000000091350912
Root 12 : 15.868419635016710 Change is -0.000000091350918
Root 13 : 16.206805755638080 Change is -0.000000492072614
Root 14 : 16.206805755646790 Change is -0.000000492113465
Root 15 : 17.521006745963110 Change is -0.000000000060893
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.67D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.4098 11.6268 1.9685
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.5688 0.3236 0.1027
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
11 1.2941 -0.6846 0.0000 2.1434 0.8333
12 0.6846 1.2941 0.0000 2.1434 0.8333
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2143 0.0459 0.1206
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.1406 0.0198 0.0277
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
11 -0.5411 0.2863 0.0000 0.3748 0.4284
12 -0.2863 -0.5411 0.0000 0.3748 0.4284
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 -0.6898 -1.3038 0.0000
12 1.3038 -0.6898 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.2204 -1.3025 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0327 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8442 -0.8442 -0.4514 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.6777 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.0643 -0.0643 -2.7185 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 -1.3038 0.6898
12 0.0000 0.0000 0.0000 0.0000 -0.6898 -1.3038
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.6240 0.2748
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 631.2350 -631.2350 0.0000 0.0000
12 -631.2350 631.2350 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7308 0.7308 0.4872
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0800 -0.0800 -0.0533
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
11 -0.7003 -0.1960 0.0000 0.8963 0.5975
12 -0.1960 -0.7003 0.0000 0.8963 0.5975
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym -1.7793 eV -696.80 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70201
1B -> 2B -0.70201
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00285238266
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.9106 eV 179.41 nm f=1.9685 <S**2>=0.000
1A -> 2A 0.67457
1A -> 4A -0.20934
1B -> 2B 0.67457
1B -> 4B -0.20934
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.3785 eV 119.46 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70027
1B -> 3B -0.70027
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.1063 eV 111.63 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70064
1B -> 4B -0.70064
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.0511 eV 102.88 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70605
1B -> 3B 0.70605
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.8272 eV 96.66 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70120
1B -> 5B 0.70120
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.9595 eV 95.67 nm f=0.1027 <S**2>=0.000
1A -> 2A 0.20837
1A -> 4A 0.67526
1B -> 2B 0.20837
1B -> 4B 0.67526
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.0993 eV 87.94 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70582
1B -> 7B 0.70582
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.0993 eV 87.94 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70582
1B -> 6B 0.70582
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.0003 eV 82.65 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70609
1B -> 5B -0.70609
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8684 eV 78.13 nm f=0.8333 <S**2>=0.000
1A -> 6A 0.56755
1A -> 7A -0.42176
1B -> 6B -0.42176
1B -> 7B 0.56755
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.8684 eV 78.13 nm f=0.8333 <S**2>=0.000
1A -> 6A 0.42176
1A -> 7A 0.56755
1B -> 6B 0.56755
1B -> 7B 0.42176
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 16.2068 eV 76.50 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.70550
1B -> 8B 0.70550
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 16.2068 eV 76.50 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70550
1B -> 9B -0.70550
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.5210 eV 70.76 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.55648
1A -> 9A 0.43625
1B -> 8B -0.55648
1B -> 9B 0.43625
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:03:34 2021, MaxMem= 33554432 cpu: 5.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 42 4.913288
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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 2.600000( 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
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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 0.2035296956 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.73D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:03:34 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:03:34 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.749973112499713
Leave Link 401 at Tue Feb 23 10:03:35 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338302.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.933985246187919
DIIS: error= 5.33D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.933985246187919 IErMin= 1 ErrMin= 5.33D-04
ErrMax= 5.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-06 BMatP= 7.38D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.33D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.499 Goal= None Shift= 0.000
Gap= 1.499 Goal= None Shift= 0.000
RMSDP=4.00D-05 MaxDP=9.33D-04 OVMax= 1.69D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.933989283118115 Delta-E= -0.000004036930 Rises=F Damp=F
DIIS: error= 2.41D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.933989283118115 IErMin= 2 ErrMin= 2.41D-05
ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-08 BMatP= 7.38D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.492D-01 0.105D+01
Coeff: -0.492D-01 0.105D+01
Gap= 0.170 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=6.22D-06 MaxDP=1.38D-04 DE=-4.04D-06 OVMax= 1.59D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.933993044256226 Delta-E= -0.000003761138 Rises=F Damp=F
DIIS: error= 1.43D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.933993044256226 IErMin= 1 ErrMin= 1.43D-05
ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-09 BMatP= 9.62D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.170 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=6.22D-06 MaxDP=1.38D-04 DE=-3.76D-06 OVMax= 2.20D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.933993045990224 Delta-E= -0.000000001734 Rises=F Damp=F
DIIS: error= 9.68D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.933993045990224 IErMin= 2 ErrMin= 9.68D-07
ErrMax= 9.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-11 BMatP= 9.62D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.638D-01 0.106D+01
Coeff: -0.638D-01 0.106D+01
Gap= 0.170 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=2.05D-07 MaxDP=2.76D-06 DE=-1.73D-09 OVMax= 2.62D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.933993046004493 Delta-E= -0.000000000014 Rises=F Damp=F
DIIS: error= 6.57D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.933993046004493 IErMin= 3 ErrMin= 6.57D-08
ErrMax= 6.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 4.98D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.495D-02-0.105D+00 0.110D+01
Coeff: 0.495D-02-0.105D+00 0.110D+01
Gap= 0.170 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=1.06D-08 MaxDP=1.42D-07 DE=-1.43D-11 OVMax= 2.17D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.933993046004505 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.23D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.933993046004505 IErMin= 4 ErrMin= 1.23D-08
ErrMax= 1.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-15 BMatP= 1.62D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.588D-03-0.123D-01 0.114D+00 0.897D+00
Coeff: 0.588D-03-0.123D-01 0.114D+00 0.897D+00
Gap= 0.170 Goal= None Shift= 0.000
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=1.03D-09 MaxDP=2.24D-08 DE=-1.27D-14 OVMax= 1.27D-07
SCF Done: E(UCAM-B3LYP) = -0.933993046005 A.U. after 6 cycles
NFock= 6 Conv=0.10D-08 -V/T= 2.2457
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.497798473358D-01 PE=-2.192854415718D+00 EE= 3.055518267665D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:03:36 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12419826D+02
**** Warning!!: The largest beta MO coefficient is 0.12419826D+02
Leave Link 801 at Tue Feb 23 10:03:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -1.878649104722018
Root 2 : 6.885020364424419
Root 3 : 10.315104349152440
Root 4 : 11.067867971360400
Root 5 : 12.012153553492120
Root 6 : 12.758763920429250
Root 7 : 12.922345765596790
Root 8 : 14.136210529217910
Root 9 : 14.136210529229820
Root 10 : 14.883738636036350
Root 11 : 15.885053234978110
Root 12 : 15.885053234985470
Root 13 : 16.094846870286740
Root 14 : 16.094846871027450
Root 15 : 17.414594919192420
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001148373159470
Root 4 not converged, maximum delta is 0.003367455213884
Root 5 not converged, maximum delta is 0.001236957494528
Root 6 not converged, maximum delta is 0.003888192435062
Root 7 not converged, maximum delta is 0.004556467803927
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.003820749112341
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.088607085991636
Root 14 not converged, maximum delta is 0.088608387908979
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.878704521981643 Change is -0.000055417259624
Root 2 : 6.884900685480092 Change is -0.000119678944327
Root 3 : 10.314770538323110 Change is -0.000333810829338
Root 4 : 11.067237204302880 Change is -0.000630767057518
Root 5 : 12.011874651674350 Change is -0.000278901817776
Root 6 : 12.757199973247590 Change is -0.001563947181659
Root 7 : 12.921648187404490 Change is -0.000697578192299
Root 8 : 14.136003496421350 Change is -0.000207032796565
Root 9 : 14.136003496433230 Change is -0.000207032796589
Root 10 : 14.882271992810740 Change is -0.001466643225613
Root 11 : 15.885001720008630 Change is -0.000051514969480
Root 12 : 15.885001720015960 Change is -0.000051514969516
Root 13 : 16.094657531298530 Change is -0.000189338988209
Root 14 : 16.094657531334200 Change is -0.000189339693255
Root 15 : 17.414483975449080 Change is -0.000110943743333
Iteration 3 Dimension 38 NMult 30 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.061161699947374
Root 14 not converged, maximum delta is 0.061162072864684
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.878704651616399 Change is -0.000000129634757
Root 2 : 6.884900641047595 Change is -0.000000044432497
Root 3 : 10.314768770355930 Change is -0.000001767967175
Root 4 : 11.067221275186630 Change is -0.000015929116251
Root 5 : 12.011874328917350 Change is -0.000000322757002
Root 6 : 12.757196482120930 Change is -0.000003491126659
Root 7 : 12.921636419564650 Change is -0.000011767839838
Root 8 : 14.136003496421410 Change is 0.000000000000060
Root 9 : 14.136003496433260 Change is 0.000000000000036
Root 10 : 14.882270919558750 Change is -0.000001073251986
Root 11 : 15.885001720008570 Change is -0.000000000000054
Root 12 : 15.885001720015970 Change is 0.000000000000012
Root 13 : 16.094657024061920 Change is -0.000000507236611
Root 14 : 16.094657024072720 Change is -0.000000507261475
Root 15 : 17.414483975446840 Change is -0.000000000002248
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.4693 12.0364 2.0303
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.5821 0.3389 0.1073
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
11 1.4626 -0.0592 0.0000 2.1427 0.8339
12 0.0592 1.4626 0.0000 2.1427 0.8339
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2071 0.0429 0.1130
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.1454 0.0211 0.0297
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
11 -0.6112 0.0247 0.0000 0.3742 0.4274
12 -0.0247 -0.6112 0.0000 0.3742 0.4274
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 -0.0608 -1.5016 0.0000
12 1.5016 -0.0608 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.2261 -1.3362 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0173 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8354 -0.8354 -0.4086 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.7145 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.0855 -0.0855 -2.7686 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 -1.5016 0.0608
12 0.0000 0.0000 0.0000 0.0000 -0.0608 -1.5016
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.6413 0.2777
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 62.8510 -62.8515 0.0000 -0.0002
12 -62.8515 62.8510 0.0000 -0.0002
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7183 0.7183 0.4789
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0847 -0.0847 -0.0564
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
11 -0.8940 -0.0015 0.0000 0.8955 0.5970
12 -0.0015 -0.8940 0.0000 0.8955 0.5970
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym -1.8787 eV -659.95 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70214
1B -> 2B -0.70214
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00303417457
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.8849 eV 180.08 nm f=2.0303 <S**2>=0.000
1A -> 2A 0.67409
1A -> 4A -0.21074
1B -> 2B 0.67409
1B -> 4B -0.21074
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.3148 eV 120.20 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.69911
1B -> 3B -0.69911
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.0672 eV 112.03 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70079
1B -> 4B -0.70079
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.0119 eV 103.22 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70600
1B -> 3B 0.70600
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.7572 eV 97.19 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70014
1B -> 5B 0.70014
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.9216 eV 95.95 nm f=0.1073 <S**2>=0.000
1A -> 2A 0.20970
1A -> 4A 0.67481
1B -> 2B 0.20970
1B -> 4B 0.67481
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.1360 eV 87.71 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.65156
1A -> 7A -0.27392
1B -> 6B 0.27392
1B -> 7B 0.65156
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.1360 eV 87.71 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.27392
1A -> 7A -0.65156
1B -> 6B 0.65156
1B -> 7B -0.27392
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.8823 eV 83.31 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70604
1B -> 5B -0.70604
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8850 eV 78.05 nm f=0.8339 <S**2>=0.000
1A -> 6A 0.67289
1A -> 7A 0.21729
1B -> 6B 0.21729
1B -> 7B 0.67289
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.8850 eV 78.05 nm f=0.8339 <S**2>=0.000
1A -> 6A -0.21729
1A -> 7A 0.67289
1B -> 6B 0.67289
1B -> 7B -0.21729
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 16.0947 eV 77.03 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.39377
1A -> 9A -0.58687
1B -> 8B 0.58687
1B -> 9B 0.39377
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 16.0947 eV 77.03 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.58687
1A -> 9A -0.39377
1B -> 8B 0.39377
1B -> 9B -0.58687
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.4145 eV 71.20 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.38546
1A -> 9A -0.59279
1B -> 8B -0.59279
1B -> 9B 0.38546
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:03:42 2021, MaxMem= 33554432 cpu: 5.4
(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 Tue Feb 23 10:03:42 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:03:42 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:03:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:03:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.747881590807227
Leave Link 401 at Tue Feb 23 10:03:42 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338274.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.930666166262748
DIIS: error= 4.94D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.930666166262748 IErMin= 1 ErrMin= 4.94D-04
ErrMax= 4.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-06 BMatP= 6.53D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.94D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.473 Goal= None Shift= 0.000
Gap= 1.473 Goal= None Shift= 0.000
RMSDP=3.93D-05 MaxDP=9.10D-04 OVMax= 1.60D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.930669791192666 Delta-E= -0.000003624930 Rises=F Damp=F
DIIS: error= 2.40D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.930669791192666 IErMin= 2 ErrMin= 2.40D-05
ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-08 BMatP= 6.53D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.492D-01 0.105D+01
Coeff: -0.492D-01 0.105D+01
Gap= 0.166 Goal= None Shift= 0.000
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=6.07D-06 MaxDP=1.35D-04 DE=-3.62D-06 OVMax= 1.52D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.930671722895005 Delta-E= -0.000001931702 Rises=F Damp=F
DIIS: error= 1.68D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.930671722895005 IErMin= 1 ErrMin= 1.68D-05
ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 1.60D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.166 Goal= None Shift= 0.000
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=6.07D-06 MaxDP=1.35D-04 DE=-1.93D-06 OVMax= 2.79D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.930671725724543 Delta-E= -0.000000002830 Rises=F Damp=F
DIIS: error= 1.14D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.930671725724543 IErMin= 2 ErrMin= 1.14D-06
ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-11 BMatP= 1.60D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.656D-01 0.107D+01
Coeff: -0.656D-01 0.107D+01
Gap= 0.166 Goal= None Shift= 0.000
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=2.65D-07 MaxDP=3.53D-06 DE=-2.83D-09 OVMax= 4.56D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.930671725745647 Delta-E= -0.000000000021 Rises=F Damp=F
DIIS: error= 5.86D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.930671725745647 IErMin= 3 ErrMin= 5.86D-07
ErrMax= 5.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-12 BMatP= 8.75D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.148D-01 0.221D+00 0.794D+00
Coeff: -0.148D-01 0.221D+00 0.794D+00
Gap= 0.166 Goal= None Shift= 0.000
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=4.39D-08 MaxDP=9.19D-07 DE=-2.11D-11 OVMax= 5.49D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.930671725738920 Delta-E= 0.000000000007 Rises=F Damp=F
DIIS: error= 8.93D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.930671725745647 IErMin= 3 ErrMin= 5.86D-07
ErrMax= 8.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 6.66D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.343D-02-0.717D-01 0.632D+00 0.436D+00
Coeff: 0.343D-02-0.717D-01 0.632D+00 0.436D+00
Gap= 0.166 Goal= None Shift= 0.000
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=2.62D-08 MaxDP=5.43D-07 DE= 6.73D-12 OVMax= 3.32D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.930671725750912 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 2.56D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.930671725750912 IErMin= 5 ErrMin= 2.56D-09
ErrMax= 2.56D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-16 BMatP= 6.66D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.257D-03 0.552D-02-0.584D-01-0.384D-01 0.109D+01
Coeff: -0.257D-03 0.552D-02-0.584D-01-0.384D-01 0.109D+01
Gap= 0.166 Goal= None Shift= 0.000
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=3.57D-10 MaxDP=4.89D-09 DE=-1.20D-11 OVMax= 8.82D-09
SCF Done: E(UCAM-B3LYP) = -0.930671725751 A.U. after 7 cycles
NFock= 7 Conv=0.36D-09 -V/T= 2.2384
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.515405672004D-01 PE=-2.184119171310D+00 EE= 3.022173656835D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12411897D+02
**** Warning!!: The largest beta MO coefficient is 0.12411897D+02
Leave Link 801 at Tue Feb 23 10:03:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.972898126323946
Root 2 : 6.862105847297660
Root 3 : 10.247975876635310
Root 4 : 11.031317893252570
Root 5 : 11.971757759638360
Root 6 : 12.708633369115990
Root 7 : 12.888053145417990
Root 8 : 14.172707834708920
Root 9 : 14.172707834718540
Root 10 : 14.783144632417450
Root 11 : 15.902987863735050
Root 12 : 15.902987863743820
Root 13 : 15.988024247896660
Root 14 : 15.988024248139460
Root 15 : 17.313045399979600
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001190702471166
Root 4 not converged, maximum delta is 0.003392313281428
Root 5 not converged, maximum delta is 0.001060925210125
Root 6 not converged, maximum delta is 0.003926578816094
Root 7 not converged, maximum delta is 0.004610758587467
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.003870341216093
Root 11 has converged.
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.325273124924527
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.325274005398397
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.972948634018655 Change is -0.000050507694710
Root 2 : 6.861987378974289 Change is -0.000118468323371
Root 3 : 10.247685967665020 Change is -0.000289908970282
Root 4 : 11.030683079400340 Change is -0.000634813852222
Root 5 : 11.971490846259680 Change is -0.000266913378676
Root 6 : 12.707093507004990 Change is -0.001539862110997
Root 7 : 12.887330568102110 Change is -0.000722577315879
Root 8 : 14.172510236562810 Change is -0.000197598146105
Root 9 : 14.172510236572460 Change is -0.000197598146081
Root 10 : 14.781752596743850 Change is -0.001392035673596
Root 11 : 15.902933063338490 Change is -0.000054800396567
Root 12 : 15.902933063347290 Change is -0.000054800396525
Root 13 : 15.987861234217920 Change is -0.000163013921540
Root 14 : 15.987861234275700 Change is -0.000163013620962
Root 15 : 17.312932736134770 Change is -0.000112663844830
Iteration 3 Dimension 38 NMult 30 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.003762863718428
Root 9 not converged, maximum delta is 0.003762863718421
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.022764160146093
Root 14 not converged, maximum delta is 0.022763581489090
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.972948747205985 Change is -0.000000113187330
Root 2 : 6.861987345572053 Change is -0.000000033402236
Root 3 : 10.247684250889910 Change is -0.000001716775111
Root 4 : 11.030666293424660 Change is -0.000016785975682
Root 5 : 11.971490452636680 Change is -0.000000393622996
Root 6 : 12.707090631291240 Change is -0.000002875713755
Root 7 : 12.887317492475820 Change is -0.000013075626281
Root 8 : 14.172510236562800 Change is -0.000000000000012
Root 9 : 14.172510236572410 Change is -0.000000000000054
Root 10 : 14.781752041342800 Change is -0.000000555401055
Root 11 : 15.902933063338440 Change is -0.000000000000042
Root 12 : 15.902933063347250 Change is -0.000000000000036
Root 13 : 15.987860934176810 Change is -0.000000300041108
Root 14 : 15.987860934199190 Change is -0.000000300076509
Root 15 : 17.312932736083510 Change is -0.000000000051268
Iteration 4 Dimension 40 NMult 38 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.002871371754774
Root 9 not converged, maximum delta is 0.002871371754767
Root 10 has converged.
Root 11 not converged, maximum delta is 0.004027275615935
Root 12 not converged, maximum delta is 0.004027275615934
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.972948747206016 Change is -0.000000000000030
Root 2 : 6.861987345572065 Change is 0.000000000000012
Root 3 : 10.247684250889900 Change is -0.000000000000012
Root 4 : 11.030666293424660 Change is 0.000000000000000
Root 5 : 11.971490452636710 Change is 0.000000000000030
Root 6 : 12.707090631291210 Change is -0.000000000000030
Root 7 : 12.887317492475830 Change is 0.000000000000006
Root 8 : 14.172509681606570 Change is -0.000000554956232
Root 9 : 14.172509681616170 Change is -0.000000554956232
Root 10 : 14.781752041342810 Change is 0.000000000000012
Root 11 : 15.902933063336960 Change is -0.000000000001480
Root 12 : 15.902933063345740 Change is -0.000000000001511
Root 13 : 15.987860934176820 Change is 0.000000000000012
Root 14 : 15.987860934199320 Change is 0.000000000000127
Root 15 : 17.312932736083480 Change is -0.000000000000030
Convergence on energies, max DE= 5.55D-07.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 3.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.5288 12.4522 2.0934
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.5965 0.3559 0.1124
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
11 1.1672 -0.8827 0.0000 2.1416 0.8344
12 0.8827 1.1672 0.0000 2.1416 0.8344
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2000 0.0400 0.1057
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.1499 0.0225 0.0316
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
11 -0.4876 0.3687 0.0000 0.3738 0.4264
12 -0.3687 -0.4876 0.0000 0.3738 0.4264
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 -0.9233 -1.2210 0.0000
12 1.2210 -0.9233 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 -0.2317 -1.3697 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0014 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8258 -0.8258 -0.3595 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.7505 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.1069 -0.1069 -2.8215 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 -1.2210 0.9233
12 0.0000 0.0000 0.0000 0.0000 -0.9233 -1.2210
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.6591 0.2807
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 762.1289 -762.1288 0.0000 0.0001
12 -762.1288 762.1289 0.0000 0.0001
13 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7056 0.7056 0.4704
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0894 -0.0894 -0.0596
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
11 -0.5692 -0.3255 0.0000 0.8947 0.5964
12 -0.3255 -0.5692 0.0000 0.8947 0.5964
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000
15 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: 3.000-?Sym -1.9729 eV -628.42 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70226
1B -> 2B -0.70226
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00317626125
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.8620 eV 180.68 nm f=2.0934 <S**2>=0.000
1A -> 2A 0.67360
1A -> 4A -0.21218
1B -> 2B 0.67360
1B -> 4B -0.21218
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.2477 eV 120.99 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.69811
1A -> 5A 0.10274
1B -> 3B -0.69811
1B -> 5B -0.10274
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.0307 eV 112.40 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70092
1B -> 4B -0.70092
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.9715 eV 103.57 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70593
1B -> 3B 0.70593
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.7071 eV 97.57 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.10354
1A -> 5A -0.69920
1B -> 3B -0.10354
1B -> 5B 0.69920
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.8873 eV 96.21 nm f=0.1124 <S**2>=0.000
1A -> 2A 0.21106
1A -> 4A 0.67434
1B -> 2B 0.21106
1B -> 4B 0.67434
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.1725 eV 87.48 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.11691
1A -> 7A -0.69706
1B -> 6B 0.10453
1B -> 7B 0.69902
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.1725 eV 87.48 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.69706
1A -> 7A 0.11691
1B -> 6B 0.69902
1B -> 7B -0.10453
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.7818 eV 83.88 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70598
1B -> 5B -0.70598
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.9029 eV 77.96 nm f=0.8344 <S**2>=0.000
1A -> 6A -0.39203
1A -> 7A 0.58848
1B -> 6B -0.40240
1B -> 7B 0.58144
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.9029 eV 77.96 nm f=0.8344 <S**2>=0.000
1A -> 6A 0.58848
1A -> 7A 0.39203
1B -> 6B 0.58144
1B -> 7B 0.40240
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 15.9879 eV 77.55 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.32736
1A -> 9A 0.62635
1B -> 8B 0.60898
1B -> 9B -0.35864
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 15.9879 eV 77.55 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.62635
1A -> 9A 0.32736
1B -> 8B 0.35863
1B -> 9B 0.60899
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.3129 eV 71.61 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.42053
1A -> 9A 0.56845
1B -> 8B -0.58900
1B -> 9B -0.39123
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:03:50 2021, MaxMem= 33554432 cpu: 6.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 44 5.102261
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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 2.700000( 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 Tue Feb 23 10:03:50 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.73D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:03:50 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:03:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:03:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.745887814962656
Leave Link 401 at Tue Feb 23 10:03:51 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338247.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.927490581556691
DIIS: error= 4.60D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.927490581556691 IErMin= 1 ErrMin= 4.60D-04
ErrMax= 4.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-06 BMatP= 5.78D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.60D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.450 Goal= None Shift= 0.000
Gap= 1.450 Goal= None Shift= 0.000
RMSDP=3.86D-05 MaxDP=8.87D-04 OVMax= 1.53D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.927493832880832 Delta-E= -0.000003251324 Rises=F Damp=F
DIIS: error= 2.42D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.927493832880832 IErMin= 2 ErrMin= 2.42D-05
ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 5.78D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.491D-01 0.105D+01
Coeff: -0.491D-01 0.105D+01
Gap= 0.161 Goal= None Shift= 0.000
Gap= 0.161 Goal= None Shift= 0.000
RMSDP=5.91D-06 MaxDP=1.32D-04 DE=-3.25D-06 OVMax= 1.45D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.927493192519584 Delta-E= 0.000000640361 Rises=F Damp=F
DIIS: error= 1.85D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.927493192519584 IErMin= 1 ErrMin= 1.85D-05
ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 2.16D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.161 Goal= None Shift= 0.000
Gap= 0.161 Goal= None Shift= 0.000
RMSDP=5.91D-06 MaxDP=1.32D-04 DE= 6.40D-07 OVMax= 3.23D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.927493196446693 Delta-E= -0.000000003927 Rises=F Damp=F
DIIS: error= 1.34D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.927493196446693 IErMin= 2 ErrMin= 1.34D-06
ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 2.16D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.691D-01 0.107D+01
Coeff: -0.691D-01 0.107D+01
Gap= 0.161 Goal= None Shift= 0.000
Gap= 0.161 Goal= None Shift= 0.000
RMSDP=3.06D-07 MaxDP=4.00D-06 DE=-3.93D-09 OVMax= 3.91D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.927493196483143 Delta-E= -0.000000000036 Rises=F Damp=F
DIIS: error= 9.97D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.927493196483143 IErMin= 3 ErrMin= 9.97D-08
ErrMax= 9.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-13 BMatP= 1.24D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.504D-02-0.100D+00 0.110D+01
Coeff: 0.504D-02-0.100D+00 0.110D+01
Gap= 0.161 Goal= None Shift= 0.000
Gap= 0.161 Goal= None Shift= 0.000
RMSDP=1.53D-08 MaxDP=2.23D-07 DE=-3.65D-11 OVMax= 3.04D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.927493196483369 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.39D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.927493196483369 IErMin= 4 ErrMin= 4.39D-09
ErrMax= 4.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-16 BMatP= 3.43D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.378D-03 0.774D-02-0.102D+00 0.109D+01
Coeff: -0.378D-03 0.774D-02-0.102D+00 0.109D+01
Gap= 0.161 Goal= None Shift= 0.000
Gap= 0.161 Goal= None Shift= 0.000
RMSDP=6.77D-10 MaxDP=1.05D-08 DE=-2.26D-13 OVMax= 1.42D-08
SCF Done: E(UCAM-B3LYP) = -0.927493196483 A.U. after 6 cycles
NFock= 6 Conv=0.68D-09 -V/T= 2.2311
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.533777338985D-01 PE=-2.175878543146D+00 EE= 2.990160540274D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:03:52 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12399840D+02
**** Warning!!: The largest beta MO coefficient is 0.12399840D+02
Leave Link 801 at Tue Feb 23 10:03:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 11 was old state 13
New state 12 was old state 14
New state 13 was old state 11
New state 14 was old state 12
Excitation Energies [eV] at current iteration:
Root 1 : -2.062321737474334
Root 2 : 6.841750936911495
Root 3 : 10.177962678726020
Root 4 : 10.997004438181980
Root 5 : 11.929547548172680
Root 6 : 12.678408032151670
Root 7 : 12.856944457421530
Root 8 : 14.208666121426200
Root 9 : 14.208666121435220
Root 10 : 14.701560564564310
Root 11 : 15.886444401261310
Root 12 : 15.886444401288210
Root 13 : 15.921860092927880
Root 14 : 15.921860092937960
Root 15 : 17.216418538194940
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 496803 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001293399272434
Root 4 not converged, maximum delta is 0.003403856274247
Root 5 not converged, maximum delta is 0.001136541489025
Root 6 not converged, maximum delta is 0.003895078485604
Root 7 not converged, maximum delta is 0.004674128495494
Root 8 not converged, maximum delta is 0.001055071344619
Root 9 not converged, maximum delta is 0.001055071344623
Root 10 not converged, maximum delta is 0.003678009877636
Root 11 not converged, maximum delta is 0.033219697949655
Root 12 not converged, maximum delta is 0.033220386857710
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.062374505130121 Change is -0.000052767655787
Root 2 : 6.841633131961963 Change is -0.000117804949532
Root 3 : 10.177695070485500 Change is -0.000267608240528
Root 4 : 10.996362335418850 Change is -0.000642102763136
Root 5 : 11.929256602356420 Change is -0.000290945816256
Root 6 : 12.676869950853090 Change is -0.001538081298580
Root 7 : 12.856189844198020 Change is -0.000754613223512
Root 8 : 14.208423541302410 Change is -0.000242580123782
Root 9 : 14.208423541311450 Change is -0.000242580123770
Root 10 : 14.700232556483720 Change is -0.001328008080586
Root 11 : 15.886252530717290 Change is -0.000191870544019
Root 12 : 15.886252530725650 Change is -0.000191870562563
Root 13 : 15.921803887403580 Change is -0.000056205524309
Root 14 : 15.921803887413630 Change is -0.000056205524336
Root 15 : 17.216228526815410 Change is -0.000190011379530
Iteration 3 Dimension 40 NMult 30 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001630078134214
Root 9 not converged, maximum delta is 0.001630078134211
Root 10 has converged.
Root 11 not converged, maximum delta is 0.225245288857046
Root 12 not converged, maximum delta is 0.225244758028147
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.062374582311681 Change is -0.000000077181560
Root 2 : 6.841633105598468 Change is -0.000000026363495
Root 3 : 10.177693333831080 Change is -0.000001736654416
Root 4 : 10.996344143851200 Change is -0.000018191567646
Root 5 : 11.929256164513130 Change is -0.000000437843291
Root 6 : 12.676867303732610 Change is -0.000002647120482
Root 7 : 12.856175166568090 Change is -0.000014677629927
Root 8 : 14.208422979086900 Change is -0.000000562215511
Root 9 : 14.208422979095910 Change is -0.000000562215541
Root 10 : 14.700204881147400 Change is -0.000027675336324
Root 11 : 15.886252004134350 Change is -0.000000526582943
Root 12 : 15.886252004139970 Change is -0.000000526585680
Root 13 : 15.921803887403570 Change is -0.000000000000009
Root 14 : 15.921803887413660 Change is 0.000000000000030
Root 15 : 17.216228526800080 Change is -0.000000000015329
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.5881 12.8743 2.1579
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.6121 0.3747 0.1180
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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 1.4205 -0.3497 0.0000 2.1401 0.8348
14 0.3497 1.4205 0.0000 2.1401 0.8348
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1930 0.0373 0.0988
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.1540 0.0237 0.0335
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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.5933 0.1461 0.0000 0.3734 0.4254
14 -0.1461 -0.5933 0.0000 0.3734 0.4254
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 -0.3726 -1.5137 0.0000
14 1.5137 -0.3726 0.0000
15 -0.2375 -1.4030 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.9849 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8153 -0.8153 -0.3047 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.7857 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.1283 -0.1283 -2.8769 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 -1.5137 0.3726
14 0.0000 0.0000 0.0000 0.0000 -0.3726 -1.5137
15 0.0000 0.0000 0.0000 0.0000 -1.6774 0.2839
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 374.3161 -374.3161 0.0000 0.0000
14 -374.3161 374.3161 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6926 0.6926 0.4618
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0943 -0.0943 -0.0628
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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.8428 -0.0511 0.0000 0.8939 0.5959
14 -0.0511 -0.8428 0.0000 0.8939 0.5959
15 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: 3.000-?Sym -2.0624 eV -601.17 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70237
1B -> 2B -0.70237
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00328407110
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.8416 eV 181.22 nm f=2.1579 <S**2>=0.000
1A -> 2A 0.67308
1A -> 4A -0.21366
1B -> 2B 0.67308
1B -> 4B -0.21366
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.1777 eV 121.82 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.69737
1A -> 5A 0.10767
1B -> 3B -0.69737
1B -> 5B -0.10767
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.9963 eV 112.75 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70105
1B -> 4B -0.70105
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.9293 eV 103.93 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70585
1B -> 3B 0.70585
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.6769 eV 97.80 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.10832
1A -> 5A -0.69851
1B -> 3B -0.10832
1B -> 5B 0.69851
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.8562 eV 96.44 nm f=0.1180 <S**2>=0.000
1A -> 2A 0.21244
1A -> 4A 0.67386
1B -> 2B 0.21244
1B -> 4B 0.67386
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.2084 eV 87.26 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.19333
1A -> 7A -0.67984
1B -> 6B -0.19333
1B -> 7B 0.67984
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2084 eV 87.26 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.67984
1A -> 7A -0.19333
1B -> 6B 0.67984
1B -> 7B 0.19333
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.7002 eV 84.34 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70591
1B -> 5B -0.70591
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.8863 eV 78.04 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.62704
1A -> 9A 0.32606
1B -> 8B -0.32606
1B -> 9B 0.62704
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.8863 eV 78.04 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.32606
1A -> 9A -0.62703
1B -> 8B 0.62704
1B -> 9B 0.32606
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9218 eV 77.87 nm f=0.8348 <S**2>=0.000
1A -> 6A -0.39861
1A -> 7A 0.58404
1B -> 6B -0.39860
1B -> 7B 0.58405
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 15.9218 eV 77.87 nm f=0.8348 <S**2>=0.000
1A -> 6A 0.58404
1A -> 7A 0.39861
1B -> 6B 0.58405
1B -> 7B 0.39860
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.2162 eV 72.02 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.70459
1B -> 9B -0.70459
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:03:58 2021, MaxMem= 33554432 cpu: 5.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 45 5.196747
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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 2.750000( 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
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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 0.1924280759 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:03:58 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:03:58 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:03:58 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.743986949643540
Leave Link 401 at Tue Feb 23 10:03:59 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338247.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.924451811882570
DIIS: error= 4.29D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.924451811882570 IErMin= 1 ErrMin= 4.29D-04
ErrMax= 4.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-06 BMatP= 5.12D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.428 Goal= None Shift= 0.000
Gap= 1.428 Goal= None Shift= 0.000
RMSDP=3.79D-05 MaxDP=8.62D-04 OVMax= 1.45D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.924454726942234 Delta-E= -0.000002915060 Rises=F Damp=F
DIIS: error= 2.08D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.924454726942234 IErMin= 2 ErrMin= 2.08D-05
ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 5.12D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.488D-01 0.105D+01
Coeff: -0.488D-01 0.105D+01
Gap= 0.157 Goal= None Shift= 0.000
Gap= 0.157 Goal= None Shift= 0.000
RMSDP=5.73D-06 MaxDP=1.28D-04 DE=-2.92D-06 OVMax= 1.37D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.924451451930492 Delta-E= 0.000003275012 Rises=F Damp=F
DIIS: error= 2.19D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.924451451930492 IErMin= 1 ErrMin= 2.19D-05
ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 2.84D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.157 Goal= None Shift= 0.000
Gap= 0.157 Goal= None Shift= 0.000
RMSDP=5.73D-06 MaxDP=1.28D-04 DE= 3.28D-06 OVMax= 3.53D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.924451456954844 Delta-E= -0.000000005024 Rises=F Damp=F
DIIS: error= 1.40D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.924451456954844 IErMin= 2 ErrMin= 1.40D-06
ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 2.84D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.684D-01 0.107D+01
Coeff: -0.684D-01 0.107D+01
Gap= 0.157 Goal= None Shift= 0.000
Gap= 0.157 Goal= None Shift= 0.000
RMSDP=3.32D-07 MaxDP=4.57D-06 DE=-5.02D-09 OVMax= 4.24D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.924451457000192 Delta-E= -0.000000000045 Rises=F Damp=F
DIIS: error= 1.09D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.924451457000192 IErMin= 3 ErrMin= 1.09D-07
ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-13 BMatP= 1.57D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.509D-02-0.101D+00 0.110D+01
Coeff: 0.509D-02-0.101D+00 0.110D+01
Gap= 0.157 Goal= None Shift= 0.000
Gap= 0.157 Goal= None Shift= 0.000
RMSDP=1.73D-08 MaxDP=2.49D-07 DE=-4.53D-11 OVMax= 3.45D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.924451457000591 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.84D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.924451457000591 IErMin= 4 ErrMin= 5.84D-09
ErrMax= 5.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-15 BMatP= 4.17D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.311D-03 0.632D-02-0.882D-01 0.108D+01
Coeff: -0.311D-03 0.632D-02-0.882D-01 0.108D+01
Gap= 0.157 Goal= None Shift= 0.000
Gap= 0.157 Goal= None Shift= 0.000
RMSDP=1.09D-09 MaxDP=2.94D-08 DE=-3.99D-13 OVMax= 8.08D-08
SCF Done: E(UCAM-B3LYP) = -0.924451457001 A.U. after 6 cycles
NFock= 6 Conv=0.11D-08 -V/T= 2.2240
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.552782988201D-01 PE=-2.168100329741D+00 EE= 2.959424980699D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:04:00 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12385127D+02
**** Warning!!: The largest beta MO coefficient is 0.12385127D+02
Leave Link 801 at Tue Feb 23 10:04:00 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.147234820314448
Root 2 : 6.823738338056461
Root 3 : 10.105681800194580
Root 4 : 10.964679057081720
Root 5 : 11.884885326751870
Root 6 : 12.667628099092790
Root 7 : 12.828687775000570
Root 8 : 14.243611226355180
Root 9 : 14.243611226363140
Root 10 : 14.640247179594510
Root 11 : 15.789940270667910
Root 12 : 15.789940270678200
Root 13 : 15.941309036667200
Root 14 : 15.941309036672070
Root 15 : 17.124423376154190
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001355004011598
Root 4 not converged, maximum delta is 0.003429114681250
Root 5 not converged, maximum delta is 0.001356074361711
Root 6 not converged, maximum delta is 0.003795789990278
Root 7 not converged, maximum delta is 0.004755595235862
Root 8 not converged, maximum delta is 0.001029672865812
Root 9 not converged, maximum delta is 0.001029672865812
Root 10 not converged, maximum delta is 0.002941746554258
Root 11 not converged, maximum delta is 0.217894347237345
Root 12 not converged, maximum delta is 0.217894567681326
Root 13 not converged, maximum delta is 0.002961917335551
Root 14 not converged, maximum delta is 0.002961917335552
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.147275308310190 Change is -0.000040487995742
Root 2 : 6.823620922798748 Change is -0.000117415257713
Root 3 : 10.105436164953850 Change is -0.000245635240736
Root 4 : 10.964027179717940 Change is -0.000651877363777
Root 5 : 11.884599872586380 Change is -0.000285454165489
Root 6 : 12.666087990166590 Change is -0.001540108926196
Root 7 : 12.827898334030890 Change is -0.000789440969687
Root 8 : 14.243428776422430 Change is -0.000182449932752
Root 9 : 14.243428776430400 Change is -0.000182449932746
Root 10 : 14.639008216635580 Change is -0.001238962958933
Root 11 : 15.789697534694580 Change is -0.000242735973332
Root 12 : 15.789697534701790 Change is -0.000242735976407
Root 13 : 15.941230493183120 Change is -0.000078543484086
Root 14 : 15.941230493187990 Change is -0.000078543484074
Root 15 : 17.124282569679390 Change is -0.000140806474802
Iteration 3 Dimension 42 NMult 30 NNew 12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing= 12 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.023630600401364
Root 9 not converged, maximum delta is 0.023630600401361
Root 10 has converged.
Root 11 not converged, maximum delta is 0.045529703323578
Root 12 not converged, maximum delta is 0.045530008996002
Root 13 not converged, maximum delta is 0.001581689922743
Root 14 not converged, maximum delta is 0.001581689922742
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.147275381885948 Change is -0.000000073575758
Root 2 : 6.823620900366344 Change is -0.000000022432403
Root 3 : 10.105434458730310 Change is -0.000001706223533
Root 4 : 10.964007832265280 Change is -0.000019347452664
Root 5 : 11.884599480694100 Change is -0.000000391892279
Root 6 : 12.666085304393090 Change is -0.000002685773507
Root 7 : 12.827881939813100 Change is -0.000016394217792
Root 8 : 14.243428262575020 Change is -0.000000513847414
Root 9 : 14.243428262582870 Change is -0.000000513847529
Root 10 : 14.638795602605850 Change is -0.000212614029731
Root 11 : 15.789696790088560 Change is -0.000000744606011
Root 12 : 15.789696790096970 Change is -0.000000744604814
Root 13 : 15.941230358451940 Change is -0.000000134731176
Root 14 : 15.941230358456960 Change is -0.000000134731031
Root 15 : 17.124282569679420 Change is 0.000000000000030
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.6472 13.3023 2.2238
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.6287 0.3953 0.1242
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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.9761 -1.0888 0.0000 2.1383 0.8351
14 1.0888 0.9761 0.0000 2.1383 0.8351
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1863 0.0347 0.0923
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.1578 0.0249 0.0352
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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.4077 0.4548 0.0000 0.3731 0.4246
14 -0.4548 -0.4077 0.0000 0.3731 0.4246
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 -1.1818 -1.0594 0.0000
14 1.0594 -1.1818 0.0000
15 -0.2431 -1.4363 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.9681 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8042 -0.8042 -0.2450 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.8203 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.1492 -0.1492 -2.9344 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 -1.0594 1.1818
14 0.0000 0.0000 0.0000 0.0000 -1.1818 -1.0594
15 0.0000 0.0000 0.0000 0.0000 -1.6962 0.2870
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 815.7325 -815.7325 0.0000 0.0000
14 -815.7326 815.7324 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6794 0.6794 0.4529
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.0992 -0.0992 -0.0662
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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.3980 -0.4952 0.0000 0.8932 0.5955
14 -0.4952 -0.3980 0.0000 0.8932 0.5955
15 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: 3.000-?Sym -2.1473 eV -577.40 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70247
1B -> 2B -0.70247
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00336237873
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.8236 eV 181.70 nm f=2.2238 <S**2>=0.000
1A -> 2A 0.67255
1A -> 4A 0.21517
1B -> 2B 0.67255
1B -> 4B 0.21517
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.1054 eV 122.69 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.69697
1A -> 5A 0.11031
1B -> 3B -0.69697
1B -> 5B -0.11031
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.9640 eV 113.08 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70117
1B -> 4B 0.70117
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.8846 eV 104.32 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70577
1B -> 3B 0.70577
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.6661 eV 97.89 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.11081
1A -> 5A -0.69814
1B -> 3B -0.11081
1B -> 5B 0.69814
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.8279 eV 96.65 nm f=0.1242 <S**2>=0.000
1A -> 2A 0.21385
1A -> 4A -0.67335
1B -> 2B 0.21385
1B -> 4B -0.67335
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.2434 eV 87.05 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.39380
1A -> 7A -0.58692
1B -> 6B 0.39221
1B -> 7B 0.58799
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2434 eV 87.05 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.58692
1A -> 7A 0.39380
1B -> 6B 0.58799
1B -> 7B -0.39221
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.6388 eV 84.70 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70583
1B -> 5B -0.70583
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.7897 eV 78.52 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.69093
1A -> 9A 0.14871
1B -> 8B 0.69229
1B -> 9B -0.14222
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.7897 eV 78.52 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.14871
1A -> 9A -0.69093
1B -> 8B 0.14222
1B -> 9B 0.69229
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9412 eV 77.78 nm f=0.8351 <S**2>=0.000
1A -> 6A -0.16286
1A -> 7A 0.68809
1B -> 6B -0.16472
1B -> 7B 0.68765
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 15.9412 eV 77.78 nm f=0.8351 <S**2>=0.000
1A -> 6A 0.68809
1A -> 7A 0.16286
1B -> 6B 0.68765
1B -> 7B 0.16472
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.1243 eV 72.40 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.69087
1A -> 9A 0.15063
1B -> 8B -0.69225
1B -> 9B 0.14415
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:04:06 2021, MaxMem= 33554432 cpu: 5.5
(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
Leave Link 202 at Tue Feb 23 10:04:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1889918602 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:04:06 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:04:06 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:04:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:04:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.742174401059721
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338247.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.921543244405057
DIIS: error= 4.02D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.921543244405057 IErMin= 1 ErrMin= 4.02D-04
ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-06 BMatP= 4.54D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.408 Goal= None Shift= 0.000
Gap= 1.408 Goal= None Shift= 0.000
RMSDP=3.69D-05 MaxDP=8.37D-04 OVMax= 1.38D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.921545859767305 Delta-E= -0.000002615362 Rises=F Damp=F
DIIS: error= 1.72D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.921545859767305 IErMin= 2 ErrMin= 1.72D-05
ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 4.54D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.484D-01 0.105D+01
Coeff: -0.484D-01 0.105D+01
Gap= 0.153 Goal= None Shift= 0.000
Gap= 0.153 Goal= None Shift= 0.000
RMSDP=5.53D-06 MaxDP=1.23D-04 DE=-2.62D-06 OVMax= 1.30D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.921540693959535 Delta-E= 0.000005165808 Rises=F Damp=F
DIIS: error= 2.57D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.921540693959535 IErMin= 1 ErrMin= 2.57D-05
ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 4.17D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.153 Goal= None Shift= 0.000
Gap= 0.153 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 302278 trying DSYEV.
RMSDP=5.53D-06 MaxDP=1.23D-04 DE= 5.17D-06 OVMax= 3.75D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.921540700359381 Delta-E= -0.000000006400 Rises=F Damp=F
DIIS: error= 1.58D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.921540700359381 IErMin= 2 ErrMin= 1.58D-06
ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 4.17D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.612D-01 0.106D+01
Coeff: -0.612D-01 0.106D+01
Gap= 0.153 Goal= None Shift= 0.000
Gap= 0.153 Goal= None Shift= 0.000
RMSDP=3.54D-07 MaxDP=5.17D-06 DE=-6.40D-09 OVMax= 5.63D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.921540700406994 Delta-E= -0.000000000048 Rises=F Damp=F
DIIS: error= 6.64D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.921540700406994 IErMin= 3 ErrMin= 6.64D-07
ErrMax= 6.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-12 BMatP= 1.92D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.869D-02 0.132D+00 0.877D+00
Coeff: -0.869D-02 0.132D+00 0.877D+00
Gap= 0.153 Goal= None Shift= 0.000
Gap= 0.153 Goal= None Shift= 0.000
RMSDP=6.07D-08 MaxDP=1.35D-06 DE=-4.76D-11 OVMax= 7.46D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.921540700386771 Delta-E= 0.000000000020 Rises=F Damp=F
DIIS: error= 1.35D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.921540700406994 IErMin= 3 ErrMin= 6.64D-07
ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 8.79D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.341D-02-0.743D-01 0.708D+00 0.363D+00
Coeff: 0.341D-02-0.743D-01 0.708D+00 0.363D+00
Gap= 0.153 Goal= None Shift= 0.000
Gap= 0.153 Goal= None Shift= 0.000
RMSDP=3.95D-08 MaxDP=8.34D-07 DE= 2.02D-11 OVMax= 5.01D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.921540700414298 Delta-E= -0.000000000028 Rises=F Damp=F
DIIS: error= 4.34D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.921540700414298 IErMin= 5 ErrMin= 4.34D-09
ErrMax= 4.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-16 BMatP= 8.79D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.292D-03 0.650D-02-0.769D-01-0.365D-01 0.111D+01
Coeff: -0.292D-03 0.650D-02-0.769D-01-0.365D-01 0.111D+01
Gap= 0.153 Goal= None Shift= 0.000
Gap= 0.153 Goal= None Shift= 0.000
RMSDP=9.44D-10 MaxDP=2.18D-08 DE=-2.75D-11 OVMax= 2.13D-08
SCF Done: E(UCAM-B3LYP) = -0.921540700414 A.U. after 7 cycles
NFock= 7 Conv=0.94D-09 -V/T= 2.2170
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.572302181065D-01 PE=-2.160754224731D+00 EE= 2.929914459993D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:04:08 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12369115D+02
**** Warning!!: The largest beta MO coefficient is 0.12369115D+02
Leave Link 801 at Tue Feb 23 10:04:08 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.227890503808215
Root 2 : 6.807858870505024
Root 3 : 10.031888667369060
Root 4 : 10.934086221924410
Root 5 : 11.837347921111270
Root 6 : 12.675618249119020
Root 7 : 12.802961308734420
Root 8 : 14.277445594950550
Root 9 : 14.277445594952700
Root 10 : 14.599808102181990
Root 11 : 15.698326754845160
Root 12 : 15.698326755005370
Root 13 : 15.960924322401280
Root 14 : 15.960924322405610
Root 15 : 17.037151415632640
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001373843521394
Root 4 not converged, maximum delta is 0.003467730206217
Root 5 not converged, maximum delta is 0.001483967872612
Root 6 not converged, maximum delta is 0.003603427246362
Root 7 not converged, maximum delta is 0.004854746887102
Root 8 not converged, maximum delta is 0.001232235085603
Root 9 not converged, maximum delta is 0.001232235085603
Root 10 not converged, maximum delta is 0.003888780037788
Root 11 not converged, maximum delta is 0.110831800946579
Root 12 not converged, maximum delta is 0.110839360028860
Root 13 not converged, maximum delta is 0.001391810711982
Root 14 not converged, maximum delta is 0.001391810711977
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.227924199357168 Change is -0.000033695548953
Root 2 : 6.807741725009455 Change is -0.000117145495568
Root 3 : 10.031650611469450 Change is -0.000238055899608
Root 4 : 10.933426231921460 Change is -0.000659990002950
Root 5 : 11.837070838986170 Change is -0.000277082125095
Root 6 : 12.673952473121930 Change is -0.001665775997088
Root 7 : 12.802138797579140 Change is -0.000822511155278
Root 8 : 14.277249495066970 Change is -0.000196099883579
Root 9 : 14.277249495069130 Change is -0.000196099883566
Root 10 : 14.598268997881250 Change is -0.001539104300745
Root 11 : 15.698089179911910 Change is -0.000237574933253
Root 12 : 15.698089180685680 Change is -0.000237574319692
Root 13 : 15.960859231970890 Change is -0.000065090430387
Root 14 : 15.960859231975210 Change is -0.000065090430399
Root 15 : 17.037035407068600 Change is -0.000116008564033
Iteration 3 Dimension 42 NMult 30 NNew 12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing= 12 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.010526742188667
Root 9 not converged, maximum delta is 0.010526742188677
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.047342397811421
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.047340878356881
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.227924268783148 Change is -0.000000069425979
Root 2 : 6.807741704241342 Change is -0.000000020768113
Root 3 : 10.031648960897100 Change is -0.000001650572357
Root 4 : 10.933405771156350 Change is -0.000020460765114
Root 5 : 11.837070316807890 Change is -0.000000522178276
Root 6 : 12.673948998852600 Change is -0.000003474269328
Root 7 : 12.802120714304530 Change is -0.000018083274612
Root 8 : 14.277249006437690 Change is -0.000000488629288
Root 9 : 14.277249006439760 Change is -0.000000488629373
Root 10 : 14.598240407392550 Change is -0.000028590488700
Root 11 : 15.698088494464580 Change is -0.000000686221099
Root 12 : 15.698088494536860 Change is -0.000000685375048
Root 13 : 15.960859138559190 Change is -0.000000093411705
Root 14 : 15.960859138563620 Change is -0.000000093411590
Root 15 : 17.037035406545010 Change is -0.000000000523600
Iteration 4 Dimension 43 NMult 42 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.006577870240257
Root 9 not converged, maximum delta is 0.006577870240270
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.001092329998832
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.001093500142713
Root 13 not converged, maximum delta is 0.005493887024988
Root 14 not converged, maximum delta is 0.005493887024971
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.227924268783163 Change is -0.000000000000015
Root 2 : 6.807741704241354 Change is 0.000000000000012
Root 3 : 10.031648960897110 Change is 0.000000000000012
Root 4 : 10.933405771156390 Change is 0.000000000000048
Root 5 : 11.837070316807910 Change is 0.000000000000012
Root 6 : 12.673948998852600 Change is -0.000000000000006
Root 7 : 12.802120714304560 Change is 0.000000000000030
Root 8 : 14.277249006437750 Change is 0.000000000000060
Root 9 : 14.277249006439880 Change is 0.000000000000127
Root 10 : 14.598240407392620 Change is 0.000000000000073
Root 11 : 15.698088494300600 Change is -0.000000000236266
Root 12 : 15.698088494464610 Change is 0.000000000000030
Root 13 : 15.960859138559190 Change is 0.000000000000006
Root 14 : 15.960859138563500 Change is -0.000000000000121
Root 15 : 17.037035396720160 Change is -0.000000009824848
Convergence on energies, max DE= 9.82D-09.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.67D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.7062 13.7363 2.2910
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.6464 0.4178 0.1310
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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.0046 -1.4616 0.0000 2.1363 0.8353
14 1.4616 -0.0046 0.0000 2.1363 0.8353
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1797 0.0323 0.0860
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.1615 0.0261 0.0369
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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0019 0.6106 0.0000 0.3729 0.4238
14 -0.6106 0.0019 0.0000 0.3729 0.4238
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 -1.6155 0.0051 0.0000
14 -0.0051 -1.6155 0.0000
15 -0.2487 -1.4694 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.9508 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.7925 -0.7925 -0.1820 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.8543 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.1692 -0.1692 -2.9935 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0051 1.6155
14 0.0000 0.0000 0.0000 0.0000 -1.6155 0.0051
15 0.0000 0.0000 0.0000 0.0000 -1.7154 0.2903
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 -5.2668 5.2668 0.0000 0.0000
14 5.2668 -5.2668 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6660 0.6660 0.4440
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.1044 -0.1044 -0.0696
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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 -0.8925 0.0000 0.8925 0.5950
14 -0.8925 0.0000 0.0000 0.8925 0.5950
15 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: 3.000-?Sym -2.2279 eV -556.50 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70257
1B -> 2B -0.70257
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00341541433
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.8077 eV 182.12 nm f=2.2910 <S**2>=0.000
1A -> 2A 0.67199
1A -> 4A -0.21673
1B -> 2B 0.67199
1B -> 4B -0.21673
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.0316 eV 123.59 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.69694
1A -> 5A 0.11062
1B -> 3B -0.69694
1B -> 5B -0.11062
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.9334 eV 113.40 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70129
1B -> 4B -0.70129
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.8371 eV 104.74 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70569
1B -> 3B 0.70569
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.6739 eV 97.83 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.11099
1A -> 5A -0.69812
1B -> 3B -0.11099
1B -> 5B 0.69812
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.8021 eV 96.85 nm f=0.1310 <S**2>=0.000
1A -> 2A 0.21529
1A -> 4A 0.67283
1B -> 2B 0.21529
1B -> 4B 0.67283
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.2772 eV 86.84 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.26886
1A -> 7A -0.65366
1B -> 6B 0.64716
1B -> 7B 0.28415
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2772 eV 86.84 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.65366
1A -> 7A 0.26886
1B -> 6B 0.28415
1B -> 7B -0.64716
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.5982 eV 84.93 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70575
1B -> 5B -0.70575
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.6981 eV 78.98 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.32555
1A -> 9A -0.62731
1B -> 8B 0.60637
1B -> 9B -0.36307
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.6981 eV 78.98 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.62732
1A -> 9A -0.32554
1B -> 8B 0.36307
1B -> 9B 0.60637
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9609 eV 77.68 nm f=0.8353 <S**2>=0.000
1A -> 6A -0.66653
1A -> 7A -0.23609
1B -> 6B -0.64379
1B -> 7B 0.29246
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 15.9609 eV 77.68 nm f=0.8353 <S**2>=0.000
1A -> 6A -0.23609
1A -> 7A 0.66653
1B -> 6B 0.29246
1B -> 7B 0.64379
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.0370 eV 72.77 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.44464
1A -> 9A -0.54980
1B -> 8B -0.52176
1B -> 9B 0.47724
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:04:14 2021, MaxMem= 33554432 cpu: 5.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 47 5.385719
Leave Link 108 at Tue Feb 23 10:04:14 2021, 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
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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 0.1856762135 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:04:14 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:04:14 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:04:14 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:04:14 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.740446261779119
Leave Link 401 at Tue Feb 23 10:04:14 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338219.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.918758585126219
DIIS: error= 3.77D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.918758585126219 IErMin= 1 ErrMin= 3.77D-04
ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 4.00D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.391 Goal= None Shift= 0.000
Gap= 1.391 Goal= None Shift= 0.000
RMSDP=3.57D-05 MaxDP=8.11D-04 OVMax= 1.31D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.918760935711798 Delta-E= -0.000002350586 Rises=F Damp=F
DIIS: error= 1.73D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.918760935711798 IErMin= 2 ErrMin= 1.73D-05
ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 4.00D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.480D-01 0.105D+01
Coeff: -0.480D-01 0.105D+01
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=5.30D-06 MaxDP=1.18D-04 DE=-2.35D-06 OVMax= 1.23D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.918755280643055 Delta-E= 0.000005655069 Rises=F Damp=F
DIIS: error= 3.99D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.918755280643055 IErMin= 1 ErrMin= 3.99D-05
ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-08 BMatP= 6.98D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=5.30D-06 MaxDP=1.18D-04 DE= 5.66D-06 OVMax= 3.97D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.918755289136992 Delta-E= -0.000000008494 Rises=F Damp=F
DIIS: error= 1.81D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.918755289136992 IErMin= 2 ErrMin= 1.81D-06
ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 6.98D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.503D-01 0.105D+01
Coeff: -0.503D-01 0.105D+01
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=3.81D-07 MaxDP=5.66D-06 DE=-8.49D-09 OVMax= 4.82D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.918755289199118 Delta-E= -0.000000000062 Rises=F Damp=F
DIIS: error= 1.11D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.918755289199118 IErMin= 3 ErrMin= 1.11D-07
ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-13 BMatP= 2.31D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.405D-02-0.107D+00 0.110D+01
Coeff: 0.405D-02-0.107D+00 0.110D+01
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=2.62D-08 MaxDP=4.15D-07 DE=-6.21D-11 OVMax= 5.21D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.918755289200192 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 6.93D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.918755289200192 IErMin= 4 ErrMin= 6.93D-09
ErrMax= 6.93D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-15 BMatP= 8.17D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.351D-03 0.944D-02-0.122D+00 0.111D+01
Coeff: -0.351D-03 0.944D-02-0.122D+00 0.111D+01
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=1.73D-09 MaxDP=3.93D-08 DE=-1.07D-12 OVMax= 3.19D-08
SCF Done: E(UCAM-B3LYP) = -0.918755289200 A.U. after 6 cycles
NFock= 6 Conv=0.17D-08 -V/T= 2.2101
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.592225126164D-01 PE=-2.153811834837D+00 EE= 2.901578194801D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:04:16 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12352983D+02
**** Warning!!: The largest beta MO coefficient is 0.12352983D+02
Leave Link 801 at Tue Feb 23 10:04:16 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 11 was old state 12
New state 12 was old state 11
Excitation Energies [eV] at current iteration:
Root 1 : -2.304546560499208
Root 2 : 6.793920894434728
Root 3 : 9.957358459008322
Root 4 : 10.905015356625960
Root 5 : 11.786717669994510
Root 6 : 12.700978392091520
Root 7 : 12.779495013401600
Root 8 : 14.309825059047600
Root 9 : 14.309825059049270
Root 10 : 14.580149029219920
Root 11 : 15.611528584877650
Root 12 : 15.611528655315280
Root 13 : 15.980419590422000
Root 14 : 15.980419590424970
Root 15 : 16.954542945946100
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001356558162207
Root 4 not converged, maximum delta is 0.003512089748827
Root 5 not converged, maximum delta is 0.001580811519911
Root 6 not converged, maximum delta is 0.003377518611988
Root 7 not converged, maximum delta is 0.004967366947519
Root 8 not converged, maximum delta is 0.003560512489835
Root 9 not converged, maximum delta is 0.003560512489843
Root 10 not converged, maximum delta is 0.003681106387047
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.279796148245097
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.279798113901913
Root 13 not converged, maximum delta is 0.002341702117164
Root 14 not converged, maximum delta is 0.002341702117158
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.304578027281833 Change is -0.000031466782625
Root 2 : 6.793804007482916 Change is -0.000116886951812
Root 3 : 9.957153761050606 Change is -0.000204697957717
Root 4 : 10.904351126843930 Change is -0.000664229782030
Root 5 : 11.786452030477190 Change is -0.000265639517314
Root 6 : 12.699366631890080 Change is -0.001611760201444
Root 7 : 12.778644489014230 Change is -0.000850524387370
Root 8 : 14.309646770186530 Change is -0.000178288861078
Root 9 : 14.309646770188180 Change is -0.000178288861090
Root 10 : 14.578741517194680 Change is -0.001407512025233
Root 11 : 15.611338580192420 Change is -0.000190075122867
Root 12 : 15.611338580389760 Change is -0.000190004487888
Root 13 : 15.980368368430570 Change is -0.000051221991429
Root 14 : 15.980368368433580 Change is -0.000051221991387
Root 15 : 16.954445023094870 Change is -0.000097922851236
Iteration 3 Dimension 42 NMult 30 NNew 12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing= 12 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.013378919775625
Root 9 not converged, maximum delta is 0.013378919775620
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.166140795011310
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.166140925940594
Root 13 not converged, maximum delta is 0.001600417376111
Root 14 not converged, maximum delta is 0.001600417376106
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.304578095163740 Change is -0.000000067881907
Root 2 : 6.793803986708519 Change is -0.000000020774397
Root 3 : 9.957152254557275 Change is -0.000001506493330
Root 4 : 10.904329577423800 Change is -0.000021549420130
Root 5 : 11.786451464935730 Change is -0.000000565541465
Root 6 : 12.699362998486000 Change is -0.000003633404077
Root 7 : 12.778624832336720 Change is -0.000019656677512
Root 8 : 14.309646275551000 Change is -0.000000494635521
Root 9 : 14.309646275552650 Change is -0.000000494635527
Root 10 : 14.578734949035790 Change is -0.000006568158890
Root 11 : 15.611338105689710 Change is -0.000000474700051
Root 12 : 15.611338105694640 Change is -0.000000474497778
Root 13 : 15.980368313939490 Change is -0.000000054491079
Root 14 : 15.980368313942300 Change is -0.000000054491278
Root 15 : 16.954445023093760 Change is -0.000000000001100
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.66D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.7651 14.1760 2.3595
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.6650 0.4423 0.1385
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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.8391 -1.1957 0.0000 2.1339 0.8355
14 1.1957 0.8391 0.0000 2.1339 0.8355
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1733 0.0300 0.0802
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.1648 0.0272 0.0386
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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.3507 0.4997 0.0000 0.3727 0.4231
14 -0.4997 -0.3507 0.0000 0.3727 0.4231
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 -1.3457 -0.9444 0.0000
14 0.9444 -1.3457 0.0000
15 -0.2543 -1.5024 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.9331 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.7806 -0.7806 -0.1177 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.8878 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.1876 -0.1876 -3.0539 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 -0.9444 1.3457
14 0.0000 0.0000 0.0000 0.0000 -1.3457 -0.9444
15 0.0000 0.0000 0.0000 0.0000 -1.7351 0.2936
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 798.5403 -798.5403 0.0000 0.0000
14 -798.5403 798.5403 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6523 0.6523 0.4349
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.1096 -0.1096 -0.0731
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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.2943 -0.5975 0.0000 0.8918 0.5945
14 -0.5975 -0.2943 0.0000 0.8918 0.5945
15 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: 3.000-?Sym -2.3046 eV -537.99 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70265
1B -> 2B -0.70265
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00344697952
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7938 eV 182.50 nm f=2.3595 <S**2>=0.000
1A -> 2A 0.67142
1A -> 4A -0.21832
1B -> 2B 0.67142
1B -> 4B -0.21832
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.9572 eV 124.52 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.69726
1A -> 5A 0.10879
1B -> 3B -0.69726
1B -> 5B -0.10879
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.9043 eV 113.70 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70139
1B -> 4B -0.70139
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.7865 eV 105.19 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70563
1B -> 3B 0.70563
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.6994 eV 97.63 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.10903
1A -> 5A -0.69843
1B -> 3B -0.10903
1B -> 5B 0.69843
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.7786 eV 97.02 nm f=0.1385 <S**2>=0.000
1A -> 2A 0.21676
1A -> 4A 0.67229
1B -> 2B 0.21676
1B -> 4B 0.67229
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3096 eV 86.64 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.19185
1A -> 7A -0.68025
1B -> 6B 0.19184
1B -> 7B 0.68026
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3096 eV 86.64 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.68025
1A -> 7A 0.19185
1B -> 6B 0.68026
1B -> 7B -0.19184
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.5787 eV 85.04 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70570
1B -> 5B -0.70570
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.6113 eV 79.42 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.68179
1A -> 9A 0.18622
1B -> 8B -0.18623
1B -> 9B 0.68178
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.6113 eV 79.42 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.18622
1A -> 9A -0.68179
1B -> 8B 0.68178
1B -> 9B 0.18623
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9804 eV 77.59 nm f=0.8355 <S**2>=0.000
1A -> 6A -0.67177
1A -> 7A 0.22072
1B -> 6B -0.67178
1B -> 7B 0.22071
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 15.9804 eV 77.59 nm f=0.8355 <S**2>=0.000
1A -> 6A 0.22072
1A -> 7A 0.67177
1B -> 6B 0.22071
1B -> 7B 0.67178
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.9544 eV 73.13 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.11590
1A -> 9A -0.69753
1B -> 8B -0.69753
1B -> 9B -0.11591
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:04:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.76D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:04:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:04:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.738799180034423
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338165.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.916092176026115
DIIS: error= 3.54D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.916092176026115 IErMin= 1 ErrMin= 3.54D-04
ErrMax= 3.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 3.53D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.54D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.374 Goal= None Shift= 0.000
Gap= 1.374 Goal= None Shift= 0.000
RMSDP=3.44D-05 MaxDP=7.85D-04 OVMax= 1.25D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.916094294279203 Delta-E= -0.000002118253 Rises=F Damp=F
DIIS: error= 1.66D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.916094294279203 IErMin= 2 ErrMin= 1.66D-05
ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 3.53D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.475D-01 0.105D+01
Coeff: -0.475D-01 0.105D+01
Gap= 0.146 Goal= None Shift= 0.000
Gap= 0.146 Goal= None Shift= 0.000
RMSDP=5.06D-06 MaxDP=1.13D-04 DE=-2.12D-06 OVMax= 1.16D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.916089725950235 Delta-E= 0.000004568329 Rises=F Damp=F
DIIS: error= 5.92D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.916089725950235 IErMin= 1 ErrMin= 5.92D-05
ErrMax= 5.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.25D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.146 Goal= None Shift= 0.000
Gap= 0.146 Goal= None Shift= 0.000
RMSDP=5.06D-06 MaxDP=1.13D-04 DE= 4.57D-06 OVMax= 4.23D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.916089737641890 Delta-E= -0.000000011692 Rises=F Damp=F
DIIS: error= 2.34D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.916089737641890 IErMin= 2 ErrMin= 2.34D-06
ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 1.25D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.397D-01 0.104D+01
Coeff: -0.397D-01 0.104D+01
Gap= 0.146 Goal= None Shift= 0.000
Gap= 0.146 Goal= None Shift= 0.000
RMSDP=4.10D-07 MaxDP=6.00D-06 DE=-1.17D-08 OVMax= 5.23D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.916089737713465 Delta-E= -0.000000000072 Rises=F Damp=F
DIIS: error= 1.33D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.916089737713465 IErMin= 3 ErrMin= 1.33D-07
ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 2.75D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.347D-02-0.112D+00 0.111D+01
Coeff: 0.347D-02-0.112D+00 0.111D+01
Gap= 0.146 Goal= None Shift= 0.000
Gap= 0.146 Goal= None Shift= 0.000
RMSDP=3.33D-08 MaxDP=7.06D-07 DE=-7.16D-11 OVMax= 8.12D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.916089737714912 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 9.97D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.916089737714912 IErMin= 4 ErrMin= 9.97D-08
ErrMax= 9.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-13 BMatP= 1.16D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.166D-02-0.531D-01 0.509D+00 0.542D+00
Coeff: 0.166D-02-0.531D-01 0.509D+00 0.542D+00
Gap= 0.146 Goal= None Shift= 0.000
Gap= 0.146 Goal= None Shift= 0.000
RMSDP=5.82D-09 MaxDP=1.36D-07 DE=-1.45D-12 OVMax= 7.29D-07
SCF Done: E(UCAM-B3LYP) = -0.916089737715 A.U. after 6 cycles
NFock= 6 Conv=0.58D-08 -V/T= 2.2034
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.612451518773D-01 PE=-2.147246492394D+00 EE= 2.874367032876D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12356640D+02
**** Warning!!: The largest beta MO coefficient is 0.12356640D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 11 was old state 12
New state 12 was old state 11
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.377445970729238
Root 2 : 6.781760909197931
Root 3 : 9.882947026540306
Root 4 : 10.877297529958390
Root 5 : 11.733040195613100
Root 6 : 12.742474439827010
Root 7 : 12.758166373133280
Root 8 : 14.340576314925200
Root 9 : 14.340576314928040
Root 10 : 14.581177295905450
Root 11 : 15.529548030489370
Root 12 : 15.529548030535250
Root 13 : 15.999523521311320
Root 14 : 15.999523521320410
Root 15 : 16.876585525305380
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001297230483633
Root 4 not converged, maximum delta is 0.003553208656030
Root 5 not converged, maximum delta is 0.001627209316915
Root 6 not converged, maximum delta is 0.003091735468897
Root 7 not converged, maximum delta is 0.004924998601800
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.003350931923658
Root 11 not converged, maximum delta is 0.334111305559524
Root 12 not converged, maximum delta is 0.334111191420956
Root 13 not converged, maximum delta is 0.001383223016809
Root 14 not converged, maximum delta is 0.001383223016812
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.377478600367543 Change is -0.000032629638305
Root 2 : 6.781631123166290 Change is -0.000129786031640
Root 3 : 9.882766193442938 Change is -0.000180833097366
Root 4 : 10.876634582852370 Change is -0.000662947106018
Root 5 : 11.732788813297430 Change is -0.000251382315670
Root 6 : 12.740986548483430 Change is -0.001487891343586
Root 7 : 12.757203705134520 Change is -0.000962667998756
Root 8 : 14.340419249371870 Change is -0.000157065553339
Root 9 : 14.340419249374660 Change is -0.000157065553375
Root 10 : 14.579898923668360 Change is -0.001278372237089
Root 11 : 15.529366754169190 Change is -0.000181276320176
Root 12 : 15.529366754170950 Change is -0.000181276364302
Root 13 : 15.999468799758030 Change is -0.000054721553286
Root 14 : 15.999468799767060 Change is -0.000054721553352
Root 15 : 16.876476404381770 Change is -0.000109120923615
Iteration 3 Dimension 40 NMult 30 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.005887700826995
Root 9 not converged, maximum delta is 0.005887700826994
Root 10 has converged.
Root 11 not converged, maximum delta is 0.347896245184172
Root 12 not converged, maximum delta is 0.347896851976365
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.377478671091609 Change is -0.000000070724067
Root 2 : 6.781631120225840 Change is -0.000000002940450
Root 3 : 9.882764855934964 Change is -0.000001337507976
Root 4 : 10.876611915907610 Change is -0.000022666944756
Root 5 : 11.732788241052700 Change is -0.000000572244731
Root 6 : 12.740983056970750 Change is -0.000003491512674
Root 7 : 12.757176532787810 Change is -0.000027172346715
Root 8 : 14.340419249371810 Change is -0.000000000000054
Root 9 : 14.340419249374640 Change is -0.000000000000024
Root 10 : 14.579895392251310 Change is -0.000003531417051
Root 11 : 15.529366269384360 Change is -0.000000484784831
Root 12 : 15.529366269386720 Change is -0.000000484784227
Root 13 : 15.999468743247290 Change is -0.000000056510743
Root 14 : 15.999468743256410 Change is -0.000000056510652
Root 15 : 16.876476404381800 Change is 0.000000000000042
Iteration 4 Dimension 42 NMult 40 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.019729616219041
Root 9 not converged, maximum delta is 0.019729616219043
Root 10 has converged.
Root 11 not converged, maximum delta is 0.001700027330129
Root 12 not converged, maximum delta is 0.001700027958382
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.377478671091631 Change is -0.000000000000021
Root 2 : 6.781631120225858 Change is 0.000000000000018
Root 3 : 9.882764855934951 Change is -0.000000000000012
Root 4 : 10.876611915907670 Change is 0.000000000000060
Root 5 : 11.732788241052750 Change is 0.000000000000048
Root 6 : 12.740983056970730 Change is -0.000000000000018
Root 7 : 12.757176532787780 Change is -0.000000000000024
Root 8 : 14.340418782239980 Change is -0.000000467131828
Root 9 : 14.340418782242900 Change is -0.000000467131743
Root 10 : 14.579895392251340 Change is 0.000000000000030
Root 11 : 15.529366269384420 Change is 0.000000000000060
Root 12 : 15.529366269386770 Change is 0.000000000000054
Root 13 : 15.999468743247330 Change is 0.000000000000042
Root 14 : 15.999468743256310 Change is -0.000000000000097
Root 15 : 16.876476404381770 Change is -0.000000000000036
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.8238 14.6212 2.4293
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.6846 0.4686 0.1465
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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 1.4463 0.1989 0.0000 2.1315 0.8355
14 0.1989 -1.4463 0.0000 2.1315 0.8355
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1670 0.0279 0.0746
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.1680 0.0282 0.0402
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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.6047 -0.0831 0.0000 0.3726 0.4225
14 -0.0831 0.6047 0.0000 0.3726 0.4225
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.2278 -1.6570 0.0000
14 -1.6570 -0.2278 0.0000
15 -0.2599 -1.5353 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.9151 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.7687 -0.7687 -0.0542 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.9209 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.2040 -0.2040 -3.1155 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 -1.6570 -0.2278
14 0.0000 0.0000 0.0000 0.0000 -0.2278 1.6570
15 0.0000 0.0000 0.0000 0.0000 -1.7553 0.2971
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0001 0.0000 90.00
14 0.0000 0.0000 -0.0001 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 -233.0231 233.0232 0.0000 0.0001
14 233.0232 -233.0233 0.0000 0.0000
15 -0.0004 0.0004 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6385 0.6385 0.4257
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000 0.0000 0.1150 -0.1150 -0.0767
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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.8746 -0.0165 0.0000 0.8912 0.5941
14 -0.0165 -0.8746 0.0000 0.8912 0.5941
15 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: 3.000-?Sym -2.3775 eV -521.49 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70273
1B -> 2B -0.70273
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00346047502
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7816 eV 182.82 nm f=2.4293 <S**2>=0.000
1A -> 2A 0.67082
1A -> 4A -0.21994
1B -> 2B 0.67082
1B -> 4B -0.21994
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.8828 eV 125.45 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.69785
1A -> 5A 0.10515
1B -> 3B -0.69785
1B -> 5B -0.10515
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.8766 eV 113.99 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70149
1B -> 4B -0.70149
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.7328 eV 105.67 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70559
1B -> 3B 0.70559
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.7410 eV 97.31 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.10527
1A -> 5A -0.69900
1B -> 3B -0.10527
1B -> 5B 0.69900
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.7572 eV 97.19 nm f=0.1465 <S**2>=0.000
1A -> 2A 0.21825
1A -> 4A 0.67172
1B -> 2B 0.21825
1B -> 4B 0.67172
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3404 eV 86.46 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.10514
1A -> 7A -0.69893
1B -> 6B 0.69893
1B -> 7B 0.10514
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3404 eV 86.46 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.69893
1A -> 7A 0.10514
1B -> 6B -0.10514
1B -> 7B 0.69893
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.5799 eV 85.04 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70566
1B -> 5B -0.70566
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.5294 eV 79.84 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.55294
1A -> 9A 0.44020
1B -> 8B 0.55294
1B -> 9B -0.44020
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.5294 eV 79.84 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.44020
1A -> 9A -0.55294
1B -> 8B 0.44020
1B -> 9B 0.55294
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9995 eV 77.49 nm f=0.8355 <S**2>=0.000
1A -> 6A -0.12212
1A -> 7A 0.69648
1B -> 6B 0.69648
1B -> 7B -0.12212
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 15.9995 eV 77.49 nm f=0.8355 <S**2>=0.000
1A -> 6A -0.69648
1A -> 7A -0.12212
1B -> 6B -0.12212
1B -> 7B -0.69648
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.8765 eV 73.47 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.60298
1A -> 9A 0.36933
1B -> 8B -0.60298
1B -> 9B 0.36933
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:04:29 2021, MaxMem= 33554432 cpu: 5.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 49 5.574692
Leave Link 108 at Tue Feb 23 10:04:29 2021, 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 Tue Feb 23 10:04:29 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:04:29 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:04:30 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:04:30 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:04:30 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.737229669854616
Leave Link 401 at Tue Feb 23 10:04:30 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338165.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.913539118382720
DIIS: error= 3.31D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.913539118382720 IErMin= 1 ErrMin= 3.31D-04
ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-06 BMatP= 3.14D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.360 Goal= None Shift= 0.000
Gap= 1.360 Goal= None Shift= 0.000
RMSDP=3.30D-05 MaxDP=7.57D-04 OVMax= 1.19D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.913541032694080 Delta-E= -0.000001914311 Rises=F Damp=F
DIIS: error= 1.58D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.913541032694080 IErMin= 2 ErrMin= 1.58D-05
ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 3.14D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.471D-01 0.105D+01
Coeff: -0.471D-01 0.105D+01
Gap= 0.142 Goal= None Shift= 0.000
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=4.82D-06 MaxDP=1.08D-04 DE=-1.91D-06 OVMax= 1.10D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.913538698311364 Delta-E= 0.000002334383 Rises=F Damp=F
DIIS: error= 7.76D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.913538698311364 IErMin= 1 ErrMin= 7.76D-05
ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 2.12D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.142 Goal= None Shift= 0.000
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=4.82D-06 MaxDP=1.08D-04 DE= 2.33D-06 OVMax= 4.67D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.913538713888504 Delta-E= -0.000000015577 Rises=F Damp=F
DIIS: error= 2.74D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.913538713888504 IErMin= 2 ErrMin= 2.74D-06
ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 2.12D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.316D-01 0.103D+01
Coeff: -0.316D-01 0.103D+01
Gap= 0.142 Goal= None Shift= 0.000
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=4.91D-07 MaxDP=9.09D-06 DE=-1.56D-08 OVMax= 3.20D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.913538713440224 Delta-E= 0.000000000448 Rises=F Damp=F
DIIS: error= 6.34D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.913538713888504 IErMin= 2 ErrMin= 2.74D-06
ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-10 BMatP= 4.02D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.224D-01 0.708D+00 0.315D+00
Coeff: -0.224D-01 0.708D+00 0.315D+00
Gap= 0.142 Goal= None Shift= 0.000
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=2.17D-07 MaxDP=4.42D-06 DE= 4.48D-10 OVMax= 2.76D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.913538714022634 Delta-E= -0.000000000582 Rises=F Damp=F
DIIS: error= 1.15D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.913538714022634 IErMin= 4 ErrMin= 1.15D-06
ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 4.02D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.238D-02-0.893D-01 0.141D+00 0.946D+00
Coeff: 0.238D-02-0.893D-01 0.141D+00 0.946D+00
Gap= 0.142 Goal= None Shift= 0.000
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=4.47D-08 MaxDP=1.28D-06 DE=-5.82D-10 OVMax= 4.28D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.913538714043914 Delta-E= -0.000000000021 Rises=F Damp=F
DIIS: error= 5.51D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.913538714043914 IErMin= 5 ErrMin= 5.51D-09
ErrMax= 5.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-15 BMatP= 2.56D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.170D-03 0.653D-02-0.146D-01-0.918D-01 0.110D+01
Coeff: -0.170D-03 0.653D-02-0.146D-01-0.918D-01 0.110D+01
Gap= 0.142 Goal= None Shift= 0.000
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=1.78D-09 MaxDP=4.20D-08 DE=-2.13D-11 OVMax= 3.12D-08
SCF Done: E(UCAM-B3LYP) = -0.913538714044 A.U. after 7 cycles
NFock= 7 Conv=0.18D-08 -V/T= 2.1968
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.632889771073D-01 PE=-2.141033160633D+00 EE= 2.848233648753D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:04:32 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12367224D+02
**** Warning!!: The largest beta MO coefficient is 0.12367224D+02
Leave Link 801 at Tue Feb 23 10:04:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 6 was old state 7
New state 7 was old state 6
New state 8 was old state 9
New state 9 was old state 8
New state 11 was old state 12
New state 12 was old state 11
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.446815031099508
Root 2 : 6.771182393156807
Root 3 : 9.809413506138627
Root 4 : 10.850812916598130
Root 5 : 11.676574069679610
Root 6 : 12.738616700970470
Root 7 : 12.798741505787650
Root 8 : 14.369552459506240
Root 9 : 14.369552459511340
Root 10 : 14.601924188562660
Root 11 : 15.452249305103320
Root 12 : 15.452249305126590
Root 13 : 16.017957217724830
Root 14 : 16.017957217736910
Root 15 : 16.803193522611370
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001219544179752
Root 4 not converged, maximum delta is 0.003578340552987
Root 5 not converged, maximum delta is 0.001623681694791
Root 6 not converged, maximum delta is 0.005053215520497
Root 7 not converged, maximum delta is 0.002740324073552
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.002985808359475
Root 11 not converged, maximum delta is 0.047956857444498
Root 12 not converged, maximum delta is 0.047952951252768
Root 13 not converged, maximum delta is 0.006812722872164
Root 14 not converged, maximum delta is 0.006812722872161
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.446850813814152 Change is -0.000035782714644
Root 2 : 6.771061545384477 Change is -0.000120847772330
Root 3 : 9.809262138751780 Change is -0.000151367386848
Root 4 : 10.850157865460930 Change is -0.000655051137205
Root 5 : 11.676383213019010 Change is -0.000190856660600
Root 6 : 12.737646344062040 Change is -0.000970356908425
Root 7 : 12.797257189413950 Change is -0.001484316373701
Root 8 : 14.369402679546200 Change is -0.000149779960042
Root 9 : 14.369402679551250 Change is -0.000149779960090
Root 10 : 14.600752063193320 Change is -0.001172125369345
Root 11 : 15.452095604240820 Change is -0.000153700862497
Root 12 : 15.452095605726690 Change is -0.000153699399900
Root 13 : 16.017904212998990 Change is -0.000053004725844
Root 14 : 16.017904213011390 Change is -0.000053004725524
Root 15 : 16.803090805508860 Change is -0.000102717102512
Iteration 3 Dimension 40 NMult 30 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001007107931703
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 not converged, maximum delta is 0.031725192183182
Root 12 not converged, maximum delta is 0.031724994624007
Root 13 not converged, maximum delta is 0.001622622559454
Root 14 not converged, maximum delta is 0.001622622559439
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.446850890641525 Change is -0.000000076827372
Root 2 : 6.771061537873921 Change is -0.000000007510556
Root 3 : 9.809260951464486 Change is -0.000001187287294
Root 4 : 10.850134072936460 Change is -0.000023792524462
Root 5 : 11.676382658285970 Change is -0.000000554733036
Root 6 : 12.737617987876810 Change is -0.000028356185228
Root 7 : 12.797253268616260 Change is -0.000003920797685
Root 8 : 14.369402678527330 Change is -0.000000001018868
Root 9 : 14.369402678532410 Change is -0.000000001018844
Root 10 : 14.600749441652500 Change is -0.000002621540823
Root 11 : 15.452095262995700 Change is -0.000000341245120
Root 12 : 15.452095263013340 Change is -0.000000342713354
Root 13 : 16.017904137902270 Change is -0.000000075096719
Root 14 : 16.017904137914670 Change is -0.000000075096725
Root 15 : 16.803090805387920 Change is -0.000000000120927
Iteration 4 Dimension 41 NMult 40 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 not converged, maximum delta is 0.001354067425049
Root 12 not converged, maximum delta is 0.001354067388471
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.446850890641573 Change is -0.000000000000048
Root 2 : 6.771061499637730 Change is -0.000000038236191
Root 3 : 9.809260951464438 Change is -0.000000000000048
Root 4 : 10.850134072936480 Change is 0.000000000000018
Root 5 : 11.676382658285970 Change is -0.000000000000006
Root 6 : 12.737617856686830 Change is -0.000000131189980
Root 7 : 12.797253268616300 Change is 0.000000000000036
Root 8 : 14.369402678527350 Change is 0.000000000000018
Root 9 : 14.369402678532450 Change is 0.000000000000036
Root 10 : 14.600749441652480 Change is -0.000000000000018
Root 11 : 15.452095262995690 Change is -0.000000000000006
Root 12 : 15.452095263013370 Change is 0.000000000000030
Root 13 : 16.017904137902300 Change is 0.000000000000030
Root 14 : 16.017904137914680 Change is 0.000000000000018
Root 15 : 16.803090805387900 Change is -0.000000000000030
Convergence on energies, max DE= 1.31D-07.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.8823 15.0720 2.5003
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.7049 0.4969 0.1551
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 1.0547 -1.0082 0.0000 2.1288 0.8354
14 1.0082 1.0547 0.0000 2.1288 0.8354
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1609 0.0259 0.0693
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1711 0.0293 0.0417
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.4412 0.4218 0.0000 0.3725 0.4219
14 -0.4218 -0.4412 0.0000 0.3725 0.4219
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 -1.1756 -1.2298 0.0000
14 1.2298 -1.1756 0.0000
15 -0.2654 -1.5681 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8968 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.7571 -0.7571 0.0065 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.9537 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.2180 -0.2180 -3.1781 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 -1.2298 1.1756
14 0.0000 0.0000 0.0000 0.0000 -1.1756 -1.2298
15 0.0000 0.0000 0.0000 0.0000 -1.7760 0.3005
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 876.8042 -876.8041 0.0000 0.0000
14 -876.8041 876.8042 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6245 0.6245 0.4163
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1206 -0.1206 -0.0804
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.4653 -0.4252 0.0000 0.8906 0.5937
14 -0.4252 -0.4653 0.0000 0.8906 0.5937
15 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: 3.000-?Sym -2.4469 eV -506.71 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70281
1B -> 2B -0.70281
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00345883362
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7711 eV 183.11 nm f=2.5003 <S**2>=0.000
1A -> 2A 0.67020
1A -> 4A -0.22160
1B -> 2B 0.67020
1B -> 4B -0.22160
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.8093 eV 126.40 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.69863
1A -> 5A 0.10009
1B -> 3B -0.69863
1B -> 5B -0.10009
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.8501 eV 114.27 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70159
1B -> 4B -0.70159
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.6764 eV 106.18 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70558
1B -> 3B 0.70558
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.7376 eV 97.34 nm f=0.1551 <S**2>=0.000
1A -> 2A 0.21976
1A -> 4A 0.67114
1B -> 2B 0.21976
1B -> 4B 0.67114
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.7973 eV 96.88 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.10012
1A -> 5A -0.69974
1B -> 3B -0.10012
1B -> 5B 0.69974
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3694 eV 86.28 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.14932
1A -> 7A -0.69084
1B -> 6B -0.15241
1B -> 7B 0.69016
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3694 eV 86.28 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.69084
1A -> 7A -0.14932
1B -> 6B 0.69016
1B -> 7B 0.15241
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.6007 eV 84.92 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70565
1B -> 5B -0.70565
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.4521 eV 80.24 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.28231
1A -> 9A -0.64794
1B -> 8B -0.21451
1B -> 9B 0.67343
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.4521 eV 80.24 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.64794
1A -> 9A 0.28231
1B -> 8B 0.67343
1B -> 9B 0.21451
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0179 eV 77.40 nm f=0.8354 <S**2>=0.000
1A -> 6A 0.61716
1A -> 7A -0.34513
1B -> 6B 0.61869
1B -> 7B -0.34237
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0179 eV 77.40 nm f=0.8354 <S**2>=0.000
1A -> 6A 0.34513
1A -> 7A 0.61716
1B -> 6B 0.34237
1B -> 7B 0.61869
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.8031 eV 73.79 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.54458
1A -> 9A 0.45101
1B -> 8B -0.70683
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:04:37 2021, MaxMem= 33554432 cpu: 5.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 50 5.669178
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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 3.000000( 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
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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 0.1763924029 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:04:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:04:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.735733787682806
Leave Link 401 at Tue Feb 23 10:04:38 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338111.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.911095085905615
DIIS: error= 3.08D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.911095085905615 IErMin= 1 ErrMin= 3.08D-04
ErrMax= 3.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 2.84D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.08D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.347 Goal= None Shift= 0.000
Gap= 1.347 Goal= None Shift= 0.000
RMSDP=3.16D-05 MaxDP=7.28D-04 OVMax= 1.14D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.911096818671865 Delta-E= -0.000001732766 Rises=F Damp=F
DIIS: error= 1.53D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.911096818671865 IErMin= 2 ErrMin= 1.53D-05
ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 2.84D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.467D-01 0.105D+01
Coeff: -0.467D-01 0.105D+01
Gap= 0.139 Goal= None Shift= 0.000
Gap= 0.139 Goal= None Shift= 0.000
RMSDP=4.57D-06 MaxDP=1.01D-04 DE=-1.73D-06 OVMax= 1.04D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.911097044674429 Delta-E= -0.000000226003 Rises=F Damp=F
DIIS: error= 8.69D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.911097044674429 IErMin= 1 ErrMin= 8.69D-05
ErrMax= 8.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-07 BMatP= 3.05D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.139 Goal= None Shift= 0.000
Gap= 0.139 Goal= None Shift= 0.000
RMSDP=4.57D-06 MaxDP=1.01D-04 DE=-2.26D-07 OVMax= 4.82D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.911097063548918 Delta-E= -0.000000018874 Rises=F Damp=F
DIIS: error= 2.77D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.911097063548918 IErMin= 2 ErrMin= 2.77D-06
ErrMax= 2.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-10 BMatP= 3.05D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D-01 0.103D+01
Coeff: -0.276D-01 0.103D+01
Gap= 0.139 Goal= None Shift= 0.000
Gap= 0.139 Goal= None Shift= 0.000
RMSDP=4.18D-07 MaxDP=6.68D-06 DE=-1.89D-08 OVMax= 6.11D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.911097063639215 Delta-E= -0.000000000090 Rises=F Damp=F
DIIS: error= 1.37D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.911097063639215 IErMin= 3 ErrMin= 1.37D-07
ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 3.35D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.306D-02-0.129D+00 0.113D+01
Coeff: 0.306D-02-0.129D+00 0.113D+01
Gap= 0.139 Goal= None Shift= 0.000
Gap= 0.139 Goal= None Shift= 0.000
RMSDP=4.85D-08 MaxDP=1.11D-06 DE=-9.03D-11 OVMax= 8.74D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.911097063641813 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 6.34D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.911097063641813 IErMin= 4 ErrMin= 6.34D-09
ErrMax= 6.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-15 BMatP= 1.74D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.181D-03 0.780D-02-0.936D-01 0.109D+01
Coeff: -0.181D-03 0.780D-02-0.936D-01 0.109D+01
Gap= 0.139 Goal= None Shift= 0.000
Gap= 0.139 Goal= None Shift= 0.000
RMSDP=2.22D-09 MaxDP=5.16D-08 DE=-2.60D-12 OVMax= 3.86D-08
SCF Done: E(UCAM-B3LYP) = -0.911097063642 A.U. after 6 cycles
NFock= 6 Conv=0.22D-08 -V/T= 2.1904
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.653457984737D-01 PE=-2.135148546442D+00 EE= 2.823132814636D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12376302D+02
**** Warning!!: The largest beta MO coefficient is 0.12376302D+02
Leave Link 801 at Tue Feb 23 10:04:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 11 was old state 12
New state 12 was old state 11
Excitation Energies [eV] at current iteration:
Root 1 : -2.512833469449725
Root 2 : 6.762064914712020
Root 3 : 9.737495443345173
Root 4 : 10.825490097202260
Root 5 : 11.617929503530220
Root 6 : 12.720862539723990
Root 7 : 12.867925969050870
Root 8 : 14.396626970128070
Root 9 : 14.396626970130670
Root 10 : 14.640860679335750
Root 11 : 15.379591113020720
Root 12 : 15.379591114222600
Root 13 : 16.035510895140860
Root 14 : 16.035510895151510
Root 15 : 16.734353038185490
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001108075640411
Root 4 not converged, maximum delta is 0.003579887909742
Root 5 not converged, maximum delta is 0.001573633280057
Root 6 not converged, maximum delta is 0.005117603275448
Root 7 not converged, maximum delta is 0.002930330161149
Root 8 not converged, maximum delta is 0.001020053554595
Root 9 not converged, maximum delta is 0.001020053554592
Root 10 not converged, maximum delta is 0.002606926726143
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.095676067993568
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.095674098310734
Root 13 not converged, maximum delta is 0.003179212395221
Root 14 not converged, maximum delta is 0.003179212395219
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.512902153922329 Change is -0.000068684472604
Root 2 : 6.761948902163619 Change is -0.000116012548402
Root 3 : 9.737332602893495 Change is -0.000162840451679
Root 4 : 10.824851639159930 Change is -0.000638458042330
Root 5 : 11.617746507267220 Change is -0.000182996263001
Root 6 : 12.719885760746850 Change is -0.000976778977138
Root 7 : 12.866432935883650 Change is -0.001493033167227
Root 8 : 14.396466321027350 Change is -0.000160649100719
Root 9 : 14.396466321029910 Change is -0.000160649100762
Root 10 : 14.639766316902940 Change is -0.001094362432812
Root 11 : 15.379440193724160 Change is -0.000150920498446
Root 12 : 15.379440193786430 Change is -0.000150919234285
Root 13 : 16.035448971387260 Change is -0.000061923753593
Root 14 : 16.035448971397840 Change is -0.000061923753666
Root 15 : 16.734235145710120 Change is -0.000117892475367
Iteration 3 Dimension 42 NMult 30 NNew 12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing= 12 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001046324537087
Root 7 has converged.
Root 8 not converged, maximum delta is 0.057573589493757
Root 9 not converged, maximum delta is 0.057573589493757
Root 10 has converged.
Root 11 not converged, maximum delta is 0.057378280854560
Root 12 not converged, maximum delta is 0.057378130604942
Root 13 not converged, maximum delta is 0.003178150009849
Root 14 not converged, maximum delta is 0.003178150009851
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.512902298881073 Change is -0.000000144958744
Root 2 : 6.761948889749273 Change is -0.000000012414346
Root 3 : 9.737331606786194 Change is -0.000000996107301
Root 4 : 10.824826236715670 Change is -0.000025402444267
Root 5 : 11.617746000905180 Change is -0.000000506362042
Root 6 : 12.719856232451720 Change is -0.000029528295129
Root 7 : 12.866428585050690 Change is -0.000004350832954
Root 8 : 14.396465856246910 Change is -0.000000464780438
Root 9 : 14.396465856249470 Change is -0.000000464780438
Root 10 : 14.639763923323930 Change is -0.000002393579007
Root 11 : 15.379439856427260 Change is -0.000000337296895
Root 12 : 15.379439856436580 Change is -0.000000337349854
Root 13 : 16.035448874662220 Change is -0.000000096725046
Root 14 : 16.035448874672660 Change is -0.000000096725185
Root 15 : 16.734235143478740 Change is -0.000000002231381
Iteration 4 Dimension 43 NMult 42 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.056519630244394
Root 9 not converged, maximum delta is 0.056519630244400
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.512902298881016 Change is 0.000000000000057
Root 2 : 6.761948842382845 Change is -0.000000047366428
Root 3 : 9.737331606786187 Change is -0.000000000000006
Root 4 : 10.824826236715660 Change is -0.000000000000006
Root 5 : 11.617746000905160 Change is -0.000000000000024
Root 6 : 12.719856093249210 Change is -0.000000139202517
Root 7 : 12.866428585050650 Change is -0.000000000000042
Root 8 : 14.396465856246910 Change is -0.000000000000006
Root 9 : 14.396465856249480 Change is 0.000000000000018
Root 10 : 14.639763923323860 Change is -0.000000000000073
Root 11 : 15.379439856427270 Change is 0.000000000000006
Root 12 : 15.379439856436570 Change is -0.000000000000006
Root 13 : 16.035448874662280 Change is 0.000000000000066
Root 14 : 16.035448874672750 Change is 0.000000000000097
Root 15 : 16.734235143478720 Change is -0.000000000000018
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.89D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.9406 15.5281 2.5725
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.7261 0.5273 0.1643
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 1.4030 -0.3969 0.0000 2.1261 0.8353
14 0.3969 1.4030 0.0000 2.1261 0.8353
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1549 0.0240 0.0644
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1739 0.0303 0.0432
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.5873 0.1661 0.0000 0.3725 0.4214
14 -0.1661 -0.5873 0.0000 0.3725 0.4214
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 -0.4710 -1.6648 0.0000
14 1.6648 -0.4710 0.0000
15 -0.2709 -1.6008 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8781 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.7462 -0.7462 0.0626 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.9861 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.2294 -0.2294 -3.2418 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 -1.6648 0.4710
14 0.0000 0.0000 0.0000 0.0000 -0.4710 -1.6648
15 0.0000 0.0000 0.0000 0.0000 -1.7971 0.3041
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 467.2857 -467.2856 0.0000 0.0000
14 -467.2856 467.2857 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6104 0.6104 0.4069
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1263 -0.1263 -0.0842
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.8240 -0.0659 0.0000 0.8900 0.5933
14 -0.0659 -0.8240 0.0000 0.8900 0.5933
15 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: 3.000-?Sym -2.5129 eV -493.39 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70287
1B -> 2B -0.70287
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00344452792
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7619 eV 183.36 nm f=2.5725 <S**2>=0.000
1A -> 2A 0.66957
1A -> 4A -0.22330
1B -> 2B 0.66957
1B -> 4B -0.22330
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.7373 eV 127.33 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.69950
1B -> 3B -0.69950
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.8248 eV 114.54 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70168
1B -> 4B -0.70168
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.6177 eV 106.72 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70559
1B -> 3B 0.70559
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.7199 eV 97.47 nm f=0.1643 <S**2>=0.000
1A -> 2A 0.22129
1A -> 4A 0.67055
1B -> 2B 0.22129
1B -> 4B 0.67055
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.8664 eV 96.36 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70057
1B -> 5B 0.70057
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3965 eV 86.12 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.53464
1A -> 7A -0.46229
1B -> 6B 0.53464
1B -> 7B 0.46229
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3965 eV 86.12 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.46229
1A -> 7A -0.53464
1B -> 6B -0.46229
1B -> 7B 0.53464
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.6398 eV 84.69 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70567
1B -> 5B -0.70567
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.3794 eV 80.62 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.44158
1A -> 9A -0.55185
1B -> 8B -0.44155
1B -> 9B 0.55187
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.3794 eV 80.62 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.55185
1A -> 9A -0.44158
1B -> 8B 0.55187
1B -> 9B 0.44155
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0354 eV 77.32 nm f=0.8353 <S**2>=0.000
1A -> 6A -0.52338
1A -> 7A 0.47547
1B -> 6B -0.52338
1B -> 7B 0.47547
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0354 eV 77.32 nm f=0.8353 <S**2>=0.000
1A -> 6A 0.47547
1A -> 7A 0.52338
1B -> 6B 0.47547
1B -> 7B 0.52338
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.7342 eV 74.09 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.65757
1A -> 9A -0.25999
1B -> 8B -0.65758
1B -> 9B -0.25996
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:04:45 2021, MaxMem= 33554432 cpu: 5.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 51 5.763665
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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 3.050000( 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 Tue Feb 23 10:04:45 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:04:45 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:04:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:04:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.734307335911230
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338111.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.908756003816904
DIIS: error= 2.84D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.908756003816904 IErMin= 1 ErrMin= 2.84D-04
ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 2.60D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.335 Goal= None Shift= 0.000
Gap= 1.335 Goal= None Shift= 0.000
RMSDP=3.01D-05 MaxDP=6.97D-04 OVMax= 1.08D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.908757570868523 Delta-E= -0.000001567052 Rises=F Damp=F
DIIS: error= 1.49D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.908757570868523 IErMin= 2 ErrMin= 1.49D-05
ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 2.60D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.466D-01 0.105D+01
Coeff: -0.466D-01 0.105D+01
Gap= 0.136 Goal= None Shift= 0.000
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=4.33D-06 MaxDP=9.55D-05 DE=-1.57D-06 OVMax= 9.80D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.908759822268657 Delta-E= -0.000002251400 Rises=F Damp=F
DIIS: error= 1.00D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.908759822268657 IErMin= 1 ErrMin= 1.00D-04
ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 3.61D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.136 Goal= None Shift= 0.000
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=4.33D-06 MaxDP=9.55D-05 DE=-2.25D-06 OVMax= 5.13D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.908759842225774 Delta-E= -0.000000019957 Rises=F Damp=F
DIIS: error= 2.42D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.908759842225774 IErMin= 2 ErrMin= 2.42D-06
ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 3.61D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.253D-01 0.103D+01
Coeff: -0.253D-01 0.103D+01
Gap= 0.136 Goal= None Shift= 0.000
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=4.20D-07 MaxDP=9.02D-06 DE=-2.00D-08 OVMax= 6.68D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.908759842331585 Delta-E= -0.000000000106 Rises=F Damp=F
DIIS: error= 1.51D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.908759842331585 IErMin= 3 ErrMin= 1.51D-07
ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 3.55D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.286D-02-0.132D+00 0.113D+01
Coeff: 0.286D-02-0.132D+00 0.113D+01
Gap= 0.136 Goal= None Shift= 0.000
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=5.71D-08 MaxDP=1.37D-06 DE=-1.06D-10 OVMax= 1.06D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.908759842334452 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.01D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.908759842334452 IErMin= 4 ErrMin= 1.01D-07
ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-13 BMatP= 2.10D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.121D-02-0.556D-01 0.462D+00 0.592D+00
Coeff: 0.121D-02-0.556D-01 0.462D+00 0.592D+00
Gap= 0.136 Goal= None Shift= 0.000
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=6.90D-09 MaxDP=1.54D-07 DE=-2.87D-12 OVMax= 8.66D-07
SCF Done: E(UCAM-B3LYP) = -0.908759842334 A.U. after 6 cycles
NFock= 6 Conv=0.69D-08 -V/T= 2.1842
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.674082982452D-01 PE=-2.129571003254D+00 EE= 2.799021385460D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:04:47 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12383430D+02
**** Warning!!: The largest beta MO coefficient is 0.12383430D+02
Leave Link 801 at Tue Feb 23 10:04:47 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 11 was old state 12
New state 12 was old state 11
Excitation Energies [eV] at current iteration:
Root 1 : -2.575755622849106
Root 2 : 6.754274847648731
Root 3 : 9.667758936701366
Root 4 : 10.801306672448840
Root 5 : 11.557708848529520
Root 6 : 12.704764506476070
Root 7 : 12.947885486577480
Root 8 : 14.421669739638830
Root 9 : 14.421669739642100
Root 10 : 14.695955214969530
Root 11 : 15.311487855192920
Root 12 : 15.311487859893070
Root 13 : 16.051946425108650
Root 14 : 16.051946425112630
Root 15 : 16.669904832046250
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.003588360947438
Root 5 not converged, maximum delta is 0.001482482101435
Root 6 not converged, maximum delta is 0.005333248075455
Root 7 not converged, maximum delta is 0.003195947491186
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.002635484962990
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.120070418762127
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.120064953922339
Root 13 not converged, maximum delta is 0.009854444820840
Root 14 not converged, maximum delta is 0.009854444820845
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.575823790566364 Change is -0.000068167717258
Root 2 : 6.754160097895577 Change is -0.000114749753154
Root 3 : 9.667566972743062 Change is -0.000191963958304
Root 4 : 10.800688538794800 Change is -0.000618133654042
Root 5 : 11.557533102024910 Change is -0.000175746504609
Root 6 : 12.703883236176480 Change is -0.000881270299595
Root 7 : 12.946597742549000 Change is -0.001287744028479
Root 8 : 14.421510163021840 Change is -0.000159576616986
Root 9 : 14.421510163025070 Change is -0.000159576617028
Root 10 : 14.694916629377590 Change is -0.001038585591949
Root 11 : 15.311300981760090 Change is -0.000186878132984
Root 12 : 15.311300984552920 Change is -0.000186870639992
Root 13 : 16.051907041896320 Change is -0.000039383212324
Root 14 : 16.051907041900030 Change is -0.000039383212602
Root 15 : 16.669834284391020 Change is -0.000070547655232
Iteration 3 Dimension 39 NMult 30 NNew 9
CISAX will form 9 AO SS matrices at one time.
NMat= 9 NSing= 9 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.019551914368864
Root 9 not converged, maximum delta is 0.019551914368865
Root 10 has converged.
Root 11 not converged, maximum delta is 0.018213574512964
Root 12 not converged, maximum delta is 0.018212408046345
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.575824079449079 Change is -0.000000288882715
Root 2 : 6.754160063228635 Change is -0.000000034666941
Root 3 : 9.667566789647870 Change is -0.000000183095191
Root 4 : 10.800663274945680 Change is -0.000025263849118
Root 5 : 11.557532654356560 Change is -0.000000447668346
Root 6 : 12.703859010879880 Change is -0.000024225296598
Root 7 : 12.946593660692500 Change is -0.000004081856493
Root 8 : 14.421510162910280 Change is -0.000000000111556
Root 9 : 14.421510162913530 Change is -0.000000000111538
Root 10 : 14.694914360043520 Change is -0.000002269334063
Root 11 : 15.311300700409270 Change is -0.000000281350820
Root 12 : 15.311300700444970 Change is -0.000000284107952
Root 13 : 16.051906994974160 Change is -0.000000046922167
Root 14 : 16.051906994977680 Change is -0.000000046922342
Root 15 : 16.669834283126360 Change is -0.000000001264656
Iteration 4 Dimension 41 NMult 39 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.017061312831033
Root 9 not converged, maximum delta is 0.017061312831033
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.012231808264367
Root 14 not converged, maximum delta is 0.012231808264357
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.575824079449154 Change is -0.000000000000076
Root 2 : 6.754160063228660 Change is 0.000000000000024
Root 3 : 9.667566789647839 Change is -0.000000000000030
Root 4 : 10.800663274945640 Change is -0.000000000000036
Root 5 : 11.557532654356530 Change is -0.000000000000036
Root 6 : 12.703859010879900 Change is 0.000000000000024
Root 7 : 12.946593660692530 Change is 0.000000000000024
Root 8 : 14.421509752111550 Change is -0.000000410798730
Root 9 : 14.421509752114920 Change is -0.000000410798615
Root 10 : 14.694914360043490 Change is -0.000000000000030
Root 11 : 15.311300700409280 Change is 0.000000000000012
Root 12 : 15.311300700445000 Change is 0.000000000000024
Root 13 : 16.051906994973250 Change is -0.000000000000906
Root 14 : 16.051906994976790 Change is -0.000000000000900
Root 15 : 16.669834283126380 Change is 0.000000000000024
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.66D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 3.9987 15.9893 2.6458
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.7481 0.5597 0.1742
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 1.3228 -0.6112 0.0000 2.1233 0.8350
14 0.6112 1.3228 0.0000 2.1233 0.8350
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1491 0.0222 0.0597
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1767 0.0312 0.0446
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.5541 0.2560 0.0000 0.3725 0.4210
14 -0.2560 -0.5541 0.0000 0.3725 0.4210
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 -0.7378 -1.5967 0.0000
14 1.5967 -0.7378 0.0000
15 -0.2764 -1.6335 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8592 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.7360 -0.7360 0.1129 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.0182 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.2382 -0.2382 -3.3067 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 -1.5967 0.7378
14 0.0000 0.0000 0.0000 0.0000 -0.7378 -1.5967
15 0.0000 0.0000 0.0000 0.0000 -1.8187 0.3077
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 -0.0001 0.0001 0.0003 0.0001 90.00
14 0.0001 -0.0001 -0.0003 -0.0001 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 690.1721 -690.1717 0.0000 0.0001
14 -690.1723 690.1720 0.0000 -0.0001
15 0.0008 -0.0008 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5961 0.5961 0.3974
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1322 -0.1322 -0.0881
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.7329 -0.1565 0.0000 0.8894 0.5929
14 -0.1565 -0.7329 0.0000 0.8894 0.5929
15 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: 3.000-?Sym -2.5758 eV -481.34 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70294
1B -> 2B -0.70294
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00341963960
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7542 eV 183.57 nm f=2.6458 <S**2>=0.000
1A -> 2A 0.66891
1A -> 4A 0.22501
1B -> 2B 0.66891
1B -> 4B 0.22501
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.6676 eV 128.25 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70039
1B -> 3B -0.70039
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.8007 eV 114.79 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70176
1B -> 4B 0.70176
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.5575 eV 107.28 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70564
1B -> 3B 0.70564
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.7039 eV 97.60 nm f=0.1742 <S**2>=0.000
1A -> 2A 0.22283
1A -> 4A -0.66993
1B -> 2B 0.22283
1B -> 4B -0.66993
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.9466 eV 95.77 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70142
1B -> 5B 0.70142
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4215 eV 85.97 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.21735
1A -> 7A -0.67254
1B -> 6B 0.68713
1B -> 7B 0.16554
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4215 eV 85.97 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.67254
1A -> 7A 0.21735
1B -> 6B -0.16554
1B -> 7B 0.68713
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.6949 eV 84.37 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70572
1B -> 5B -0.70572
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.3113 eV 80.98 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.51221
1A -> 9A 0.48700
1B -> 8B -0.45973
1B -> 9B -0.53682
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.3113 eV 80.98 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.48700
1A -> 9A 0.51221
1B -> 8B -0.53682
1B -> 9B 0.45973
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0519 eV 77.24 nm f=0.8350 <S**2>=0.000
1A -> 6A 0.54867
1A -> 7A -0.44604
1B -> 6B -0.40300
1B -> 7B 0.58102
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0519 eV 77.24 nm f=0.8350 <S**2>=0.000
1A -> 6A 0.44604
1A -> 7A 0.54867
1B -> 6B 0.58102
1B -> 7B 0.40300
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.6698 eV 74.38 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.45145
1A -> 9A 0.54423
1B -> 8B 0.56694
1B -> 9B -0.42257
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:04:52 2021, MaxMem= 33554432 cpu: 5.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 52 5.858151
Leave Link 108 at Tue Feb 23 10:04:52 2021, 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 Tue Feb 23 10:04:52 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:04:53 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:04:53 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:04:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:04:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.732946167018528
Leave Link 401 at Tue Feb 23 10:04:53 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338084.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.906517774459943
DIIS: error= 2.61D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.906517774459943 IErMin= 1 ErrMin= 2.61D-04
ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 2.39D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.324 Goal= None Shift= 0.000
Gap= 1.324 Goal= None Shift= 0.000
RMSDP=2.86D-05 MaxDP=6.64D-04 OVMax= 1.03D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.906519187039504 Delta-E= -0.000001412580 Rises=F Damp=F
DIIS: error= 1.47D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.906519187039504 IErMin= 2 ErrMin= 1.47D-05
ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 2.39D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.472D-01 0.105D+01
Coeff: -0.472D-01 0.105D+01
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=4.11D-06 MaxDP=9.06D-05 DE=-1.41D-06 OVMax= 9.30D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.906522320240804 Delta-E= -0.000003133201 Rises=F Damp=F
DIIS: error= 1.05D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.906522320240804 IErMin= 1 ErrMin= 1.05D-04
ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 3.50D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=4.11D-06 MaxDP=9.06D-05 DE=-3.13D-06 OVMax= 6.08D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.906522339714816 Delta-E= -0.000000019474 Rises=F Damp=F
DIIS: error= 4.18D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.906522339714816 IErMin= 2 ErrMin= 4.18D-06
ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-10 BMatP= 3.50D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.241D-01 0.102D+01
Coeff: -0.241D-01 0.102D+01
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=7.15D-07 MaxDP=2.05D-05 DE=-1.95D-08 OVMax= 6.41D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.906522337503099 Delta-E= 0.000000002212 Rises=F Damp=F
DIIS: error= 1.32D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.906522339714816 IErMin= 2 ErrMin= 4.18D-06
ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 7.33D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.188D-01 0.750D+00 0.269D+00
Coeff: -0.188D-01 0.750D+00 0.269D+00
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=4.16D-07 MaxDP=8.54D-06 DE= 2.21D-09 OVMax= 5.28D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.906522340089092 Delta-E= -0.000000002586 Rises=F Damp=F
DIIS: error= 1.20D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.906522340089092 IErMin= 4 ErrMin= 1.20D-06
ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 7.33D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.192D-02-0.923D-01 0.637D-01 0.103D+01
Coeff: 0.192D-02-0.923D-01 0.637D-01 0.103D+01
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=6.11D-08 MaxDP=1.72D-06 DE=-2.59D-09 OVMax= 4.46D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.906522340112799 Delta-E= -0.000000000024 Rises=F Damp=F
DIIS: error= 6.89D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.906522340112799 IErMin= 5 ErrMin= 6.89D-09
ErrMax= 6.89D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-15 BMatP= 2.85D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.134D-03 0.673D-02-0.615D-02-0.908D-01 0.109D+01
Coeff: -0.134D-03 0.673D-02-0.615D-02-0.908D-01 0.109D+01
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=1.70D-09 MaxDP=3.87D-08 DE=-2.37D-11 OVMax= 3.16D-08
SCF Done: E(UCAM-B3LYP) = -0.906522340113 A.U. after 7 cycles
NFock= 7 Conv=0.17D-08 -V/T= 2.1781
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.694699760361D-01 PE=-2.124280474229D+00 EE= 2.775858327284D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:04:54 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12388371D+02
**** Warning!!: The largest beta MO coefficient is 0.12388371D+02
Leave Link 801 at Tue Feb 23 10:04:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 11 was old state 12
New state 12 was old state 11
Excitation Energies [eV] at current iteration:
Root 1 : -2.635743098096132
Root 2 : 6.747689215435113
Root 3 : 9.600593579677099
Root 4 : 10.778269302587440
Root 5 : 11.496636017994280
Root 6 : 12.690529629352960
Root 7 : 13.036986481596780
Root 8 : 14.444597052841640
Root 9 : 14.444597052846590
Root 10 : 14.764782109857070
Root 11 : 15.247697858600700
Root 12 : 15.247697860211230
Root 13 : 16.067160927559320
Root 14 : 16.067160927561300
Root 15 : 16.609875568390000
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.003455070761436
Root 5 not converged, maximum delta is 0.001357627303525
Root 6 not converged, maximum delta is 0.005375550347771
Root 7 not converged, maximum delta is 0.003618412965443
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.003119774500058
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.098093608834615
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.098094119963088
Root 13 not converged, maximum delta is 0.042738350703688
Root 14 not converged, maximum delta is 0.042738350703678
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.635793582064188 Change is -0.000050483968056
Root 2 : 6.747573621786967 Change is -0.000115593648145
Root 3 : 9.600447092634358 Change is -0.000146487042742
Root 4 : 10.777681360502210 Change is -0.000587942085231
Root 5 : 11.496467865241480 Change is -0.000168152752799
Root 6 : 12.689668031787400 Change is -0.000861597565565
Root 7 : 13.035689863546430 Change is -0.001296618050351
Root 8 : 14.444462033771260 Change is -0.000135019070379
Root 9 : 14.444462033776250 Change is -0.000135019070342
Root 10 : 14.763784477671610 Change is -0.000997632185459
Root 11 : 15.247559027999910 Change is -0.000138832211322
Root 12 : 15.247559028012870 Change is -0.000138830587835
Root 13 : 16.067111255405080 Change is -0.000049672154232
Root 14 : 16.067111255408120 Change is -0.000049672153187
Root 15 : 16.609786112670190 Change is -0.000089455719815
Iteration 3 Dimension 39 NMult 30 NNew 9
CISAX will form 9 AO SS matrices at one time.
NMat= 9 NSing= 9 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.005733887210217
Root 9 not converged, maximum delta is 0.005733887210216
Root 10 has converged.
Root 11 not converged, maximum delta is 0.109214975266094
Root 12 not converged, maximum delta is 0.109215358042547
Root 13 not converged, maximum delta is 0.043269914749216
Root 14 not converged, maximum delta is 0.043269914749215
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.635793620220604 Change is -0.000000038156416
Root 2 : 6.747573577862421 Change is -0.000000043924546
Root 3 : 9.600446957835244 Change is -0.000000134799114
Root 4 : 10.777655382697040 Change is -0.000025977805172
Root 5 : 11.496467478468700 Change is -0.000000386772779
Root 6 : 12.689643103260100 Change is -0.000024928527296
Root 7 : 13.035686247748020 Change is -0.000003615798414
Root 8 : 14.444462033266450 Change is -0.000000000504815
Root 9 : 14.444462033271450 Change is -0.000000000504803
Root 10 : 14.763782324796370 Change is -0.000002152875246
Root 11 : 15.247558784162140 Change is -0.000000243837771
Root 12 : 15.247558784172100 Change is -0.000000243840768
Root 13 : 16.067111178501630 Change is -0.000000076903458
Root 14 : 16.067111178504590 Change is -0.000000076903524
Root 15 : 16.609786112669350 Change is -0.000000000000840
Iteration 4 Dimension 41 NMult 39 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.005258581122497
Root 9 not converged, maximum delta is 0.005258581122495
Root 10 has converged.
Root 11 not converged, maximum delta is 0.001006944729685
Root 12 not converged, maximum delta is 0.001006942448891
Root 13 not converged, maximum delta is 0.050196708072587
Root 14 not converged, maximum delta is 0.050196708072588
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.635793620220607 Change is -0.000000000000003
Root 2 : 6.747573577862457 Change is 0.000000000000036
Root 3 : 9.600446957835244 Change is 0.000000000000000
Root 4 : 10.777655382697020 Change is -0.000000000000024
Root 5 : 11.496467478468730 Change is 0.000000000000036
Root 6 : 12.689643103260090 Change is -0.000000000000018
Root 7 : 13.035686247748070 Change is 0.000000000000054
Root 8 : 14.444461669130690 Change is -0.000000364135759
Root 9 : 14.444461669135670 Change is -0.000000364135777
Root 10 : 14.763782324796380 Change is 0.000000000000018
Root 11 : 15.247558784162200 Change is 0.000000000000060
Root 12 : 15.247558784172100 Change is 0.000000000000006
Root 13 : 16.067111178499940 Change is -0.000000000001686
Root 14 : 16.067111178502820 Change is -0.000000000001770
Root 15 : 16.609786112669410 Change is 0.000000000000066
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.0565 16.4555 2.7203
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.7708 0.5942 0.1847
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 1.1099 -0.9426 0.0000 2.1205 0.8347
14 0.9426 1.1099 0.0000 2.1205 0.8347
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1434 0.0206 0.0553
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1792 0.0321 0.0459
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.4653 0.3951 0.0000 0.3726 0.4207
14 -0.3951 -0.4653 0.0000 0.3726 0.4207
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 -1.1574 -1.3628 0.0000
14 1.3628 -1.1574 0.0000
15 -0.2818 -1.6660 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8399 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.7269 -0.7269 0.1565 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.0500 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.2443 -0.2443 -3.3728 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 -1.3628 1.1574
14 0.0000 0.0000 0.0000 0.0000 -1.1574 -1.3628
15 0.0000 0.0000 0.0000 0.0000 -1.8408 0.3114
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 908.4191 -908.4192 0.0000 0.0000
14 -908.4192 908.4191 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5816 0.5816 0.3878
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1382 -0.1382 -0.0921
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.5164 -0.3725 0.0000 0.8889 0.5926
14 -0.3725 -0.5164 0.0000 0.8889 0.5926
15 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: 3.000-?Sym -2.6358 eV -470.39 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70299
1B -> 2B -0.70299
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00338597754
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7476 eV 183.75 nm f=2.7203 <S**2>=0.000
1A -> 2A 0.66823
1A -> 4A -0.22676
1B -> 2B 0.66823
1B -> 4B -0.22676
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.6004 eV 129.14 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70123
1B -> 3B -0.70123
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7777 eV 115.04 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70185
1B -> 4B -0.70185
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.4965 eV 107.85 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70570
1B -> 3B 0.70570
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6896 eV 97.71 nm f=0.1847 <S**2>=0.000
1A -> 2A 0.22439
1A -> 4A 0.66929
1B -> 2B 0.22439
1B -> 4B 0.66929
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.0357 eV 95.11 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70222
1B -> 5B 0.70222
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4445 eV 85.84 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.37157
1A -> 7A -0.60123
1B -> 6B -0.37157
1B -> 7B 0.60123
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4445 eV 85.84 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.60123
1A -> 7A -0.37157
1B -> 6B 0.60123
1B -> 7B 0.37157
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.7638 eV 83.98 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70579
1B -> 5B -0.70579
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.2476 eV 81.31 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.62903
1A -> 9A -0.32227
1B -> 8B 0.32227
1B -> 9B 0.62903
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.2476 eV 81.31 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.32227
1A -> 9A 0.62903
1B -> 8B -0.62903
1B -> 9B 0.32227
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0671 eV 77.17 nm f=0.8347 <S**2>=0.000
1A -> 6A 0.70710
1B -> 6B 0.70710
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0671 eV 77.17 nm f=0.8347 <S**2>=0.000
1A -> 7A 0.70710
1B -> 7B 0.70710
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.6098 eV 74.65 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.46211
1A -> 9A 0.53520
1B -> 8B 0.53520
1B -> 9B -0.46211
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 53 5.952637
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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 3.150000( 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
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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 0.1679927646 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:05:00 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:05:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.731646862048446
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338084.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.904376117498432
DIIS: error= 2.39D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.904376117498432 IErMin= 1 ErrMin= 2.39D-04
ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 2.20D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.315 Goal= None Shift= 0.000
Gap= 1.315 Goal= None Shift= 0.000
RMSDP=2.73D-05 MaxDP=6.30D-04 OVMax= 9.71D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.904377386438561 Delta-E= -0.000001268940 Rises=F Damp=F
DIIS: error= 1.45D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.904377386438561 IErMin= 2 ErrMin= 1.45D-05
ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 2.20D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.484D-01 0.105D+01
Coeff: -0.484D-01 0.105D+01
Gap= 0.130 Goal= None Shift= 0.000
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=3.90D-06 MaxDP=8.42D-05 DE=-1.27D-06 OVMax= 8.78D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.904380062916504 Delta-E= -0.000002676478 Rises=F Damp=F
DIIS: error= 9.63D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.904380062916504 IErMin= 1 ErrMin= 9.63D-05
ErrMax= 9.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 2.97D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.130 Goal= None Shift= 0.000
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=3.90D-06 MaxDP=8.42D-05 DE=-2.68D-06 OVMax= 6.91D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.904380084843169 Delta-E= -0.000000021927 Rises=F Damp=F
DIIS: error= 3.43D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.904380084843169 IErMin= 2 ErrMin= 3.43D-06
ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-10 BMatP= 2.97D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.300D-01 0.103D+01
Coeff: -0.300D-01 0.103D+01
Gap= 0.130 Goal= None Shift= 0.000
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=7.14D-07 MaxDP=1.28D-05 DE=-2.19D-08 OVMax= 8.50D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.904380085023374 Delta-E= -0.000000000180 Rises=F Damp=F
DIIS: error= 2.15D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.904380085023374 IErMin= 3 ErrMin= 2.15D-07
ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 5.24D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.231D-02-0.104D+00 0.110D+01
Coeff: 0.231D-02-0.104D+00 0.110D+01
Gap= 0.130 Goal= None Shift= 0.000
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=7.20D-08 MaxDP=1.37D-06 DE=-1.80D-10 OVMax= 9.82D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.904380085026687 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.00D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.904380085026687 IErMin= 4 ErrMin= 1.00D-08
ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-15 BMatP= 2.95D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.162D-03 0.808D-02-0.105D+00 0.110D+01
Coeff: -0.162D-03 0.808D-02-0.105D+00 0.110D+01
Gap= 0.130 Goal= None Shift= 0.000
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=2.61D-09 MaxDP=5.79D-08 DE=-3.31D-12 OVMax= 4.78D-08
SCF Done: E(UCAM-B3LYP) = -0.904380085027 A.U. after 6 cycles
NFock= 6 Conv=0.26D-08 -V/T= 2.1722
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.715251040927D-01 PE=-2.119258403200D+00 EE= 2.753604494491D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12391100D+02
**** Warning!!: The largest beta MO coefficient is 0.12391100D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 11 was old state 12
New state 12 was old state 11
Excitation Energies [eV] at current iteration:
Root 1 : -2.692931236546172
Root 2 : 6.742192731151381
Root 3 : 9.536484506417166
Root 4 : 10.756409783469960
Root 5 : 11.435469044998780
Root 6 : 12.678113244970090
Root 7 : 13.132808225895910
Root 8 : 14.465426329620300
Root 9 : 14.465426329623390
Root 10 : 14.844543279821990
Root 11 : 15.188197844121610
Root 12 : 15.188197844216970
Root 13 : 16.080961825571950
Root 14 : 16.080961825575750
Root 15 : 16.554016026153140
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.003350048258570
Root 5 not converged, maximum delta is 0.001213865495683
Root 6 not converged, maximum delta is 0.005350934562473
Root 7 not converged, maximum delta is 0.003938060927140
Root 8 not converged, maximum delta is 0.002133009485596
Root 9 not converged, maximum delta is 0.002133009485602
Root 10 not converged, maximum delta is 0.003543679184793
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.360941423308260
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.360940213567184
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.692977612435350 Change is -0.000046375889179
Root 2 : 6.742076757812958 Change is -0.000115973338423
Root 3 : 9.536350215558892 Change is -0.000134290858273
Root 4 : 10.755858030729340 Change is -0.000551752740623
Root 5 : 11.435280579392920 Change is -0.000188465605855
Root 6 : 12.677279154282720 Change is -0.000834090687370
Root 7 : 13.131537219011920 Change is -0.001271006883985
Root 8 : 14.465274616943100 Change is -0.000151712677199
Root 9 : 14.465274616946160 Change is -0.000151712677229
Root 10 : 14.843671035219940 Change is -0.000872244602058
Root 11 : 15.188072434787890 Change is -0.000125409429088
Root 12 : 15.188072434793390 Change is -0.000125409328220
Root 13 : 16.080922479987140 Change is -0.000039345584806
Root 14 : 16.080922479990930 Change is -0.000039345584824
Root 15 : 16.553959086500330 Change is -0.000056939652803
Iteration 3 Dimension 39 NMult 30 NNew 9
CISAX will form 9 AO SS matrices at one time.
NMat= 9 NSing= 9 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001011430240996
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.003866586622254
Root 9 not converged, maximum delta is 0.003866586622248
Root 10 has converged.
Root 11 not converged, maximum delta is 0.153229211885364
Root 12 not converged, maximum delta is 0.153228941117816
Root 13 not converged, maximum delta is 0.002417382352510
Root 14 not converged, maximum delta is 0.002417382352501
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.692977717480748 Change is -0.000000105045397
Root 2 : 6.742076707411841 Change is -0.000000050401117
Root 3 : 9.536350122357847 Change is -0.000000093201046
Root 4 : 10.755832328121270 Change is -0.000025702608067
Root 5 : 11.435280239085530 Change is -0.000000340307392
Root 6 : 12.677253758602200 Change is -0.000025395680525
Root 7 : 13.131534077985400 Change is -0.000003141026522
Root 8 : 14.465274259402410 Change is -0.000000357540689
Root 9 : 14.465274259405430 Change is -0.000000357540726
Root 10 : 14.843669793090380 Change is -0.000001242129554
Root 11 : 15.188072217953230 Change is -0.000000216834658
Root 12 : 15.188072217958150 Change is -0.000000216835238
Root 13 : 16.080922479942690 Change is -0.000000000044452
Root 14 : 16.080922479946470 Change is -0.000000000044458
Root 15 : 16.553959086500270 Change is -0.000000000000060
Iteration 4 Dimension 42 NMult 39 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.004004191954266
Root 9 not converged, maximum delta is 0.004004191954265
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.012754970346540
Root 14 not converged, maximum delta is 0.012754970346537
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.692977717658302 Change is -0.000000000177554
Root 2 : 6.742076707411877 Change is 0.000000000000036
Root 3 : 9.536350122357822 Change is -0.000000000000024
Root 4 : 10.755832084040530 Change is -0.000000244080744
Root 5 : 11.435280239085490 Change is -0.000000000000042
Root 6 : 12.677253758602190 Change is -0.000000000000012
Root 7 : 13.131534077985400 Change is 0.000000000000000
Root 8 : 14.465274259402050 Change is -0.000000000000363
Root 9 : 14.465274259405120 Change is -0.000000000000314
Root 10 : 14.843669793090400 Change is 0.000000000000012
Root 11 : 15.188072217953250 Change is 0.000000000000018
Root 12 : 15.188072217958100 Change is -0.000000000000042
Root 13 : 16.080922430595510 Change is -0.000000049347186
Root 14 : 16.080922430599260 Change is -0.000000049347217
Root 15 : 16.553959086500370 Change is 0.000000000000097
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.67D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.1142 16.9265 2.7959
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.7943 0.6310 0.1960
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 1.2553 -0.7362 0.0000 2.1177 0.8343
14 0.7362 1.2553 0.0000 2.1177 0.8343
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1378 0.0190 0.0511
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1817 0.0330 0.0472
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.5266 0.3088 0.0000 0.3727 0.4204
14 -0.3088 -0.5266 0.0000 0.3727 0.4204
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 -0.9192 -1.5673 0.0000
14 1.5673 -0.9192 0.0000
15 -0.2873 -1.6985 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8205 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.7188 -0.7188 0.1931 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.0813 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.2480 -0.2480 -3.4401 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 -1.5673 0.9192
14 0.0000 0.0000 0.0000 0.0000 -0.9192 -1.5673
15 0.0000 0.0000 0.0000 0.0000 -1.8633 0.3152
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 815.9276 -815.9276 0.0000 0.0000
14 -815.9276 815.9276 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5671 0.5671 0.3780
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1443 -0.1443 -0.0962
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.6610 -0.2274 0.0000 0.8884 0.5922
14 -0.2274 -0.6610 0.0000 0.8884 0.5922
15 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: 3.000-?Sym -2.6930 eV -460.40 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70305
1B -> 2B -0.70305
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00334519946
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7421 eV 183.90 nm f=2.7959 <S**2>=0.000
1A -> 2A 0.66754
1A -> 4A -0.22853
1B -> 2B 0.66754
1B -> 4B -0.22853
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.5364 eV 130.01 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70200
1B -> 3B -0.70200
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7558 eV 115.27 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70192
1B -> 4B -0.70192
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.4353 eV 108.42 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70577
1B -> 3B 0.70577
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6773 eV 97.80 nm f=0.1960 <S**2>=0.000
1A -> 2A 0.22595
1A -> 4A 0.66864
1B -> 2B 0.22595
1B -> 4B 0.66864
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.1315 eV 94.42 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70294
1B -> 5B 0.70294
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4653 eV 85.71 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.46124
1A -> 7A -0.53554
1B -> 6B -0.52069
1B -> 7B 0.47794
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4653 eV 85.71 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.53554
1A -> 7A -0.46124
1B -> 6B 0.47794
1B -> 7B 0.52069
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.8437 eV 83.53 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70587
1B -> 5B -0.70587
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.1881 eV 81.63 nm f=0.0000 <S**2>=2.000
1A -> 9A -0.70593
1B -> 8B 0.23635
1B -> 9B 0.66609
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.1881 eV 81.63 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70593
1B -> 8B -0.66609
1B -> 9B 0.23634
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0809 eV 77.10 nm f=0.8343 <S**2>=0.000
1A -> 6A 0.70069
1B -> 6B 0.68478
1B -> 7B 0.17629
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0809 eV 77.10 nm f=0.8343 <S**2>=0.000
1A -> 7A 0.70069
1B -> 6B -0.17629
1B -> 7B 0.68478
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.5540 eV 74.90 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.43636
1A -> 9A -0.55640
1B -> 8B 0.25776
1B -> 9B -0.65844
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:05:08 2021, MaxMem= 33554432 cpu: 5.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 54 6.047124
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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 3.200000( 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 Tue Feb 23 10:05:08 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:05:08 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:05:08 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:05:08 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:05:08 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.730407404647675
Leave Link 401 at Tue Feb 23 10:05:08 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338030.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.902326539277741
DIIS: error= 2.20D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.902326539277741 IErMin= 1 ErrMin= 2.20D-04
ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 2.04D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.307 Goal= None Shift= 0.000
Gap= 1.307 Goal= None Shift= 0.000
RMSDP=2.68D-05 MaxDP=5.96D-04 OVMax= 9.17D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.902327677911363 Delta-E= -0.000001138634 Rises=F Damp=F
DIIS: error= 1.41D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.902327677911363 IErMin= 2 ErrMin= 1.41D-05
ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.04D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.496D-01 0.105D+01
Coeff: -0.496D-01 0.105D+01
Gap= 0.127 Goal= None Shift= 0.000
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=3.73D-06 MaxDP=7.91D-05 DE=-1.14D-06 OVMax= 8.31D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.902328798198539 Delta-E= -0.000001120287 Rises=F Damp=F
DIIS: error= 7.32D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.902328798198539 IErMin= 1 ErrMin= 7.32D-05
ErrMax= 7.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 2.70D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.127 Goal= None Shift= 0.000
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=3.73D-06 MaxDP=7.91D-05 DE=-1.12D-06 OVMax= 8.52D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.902328828536598 Delta-E= -0.000000030338 Rises=F Damp=F
DIIS: error= 3.50D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.902328828536598 IErMin= 2 ErrMin= 3.50D-06
ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-10 BMatP= 2.70D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.396D-01 0.104D+01
Coeff: -0.396D-01 0.104D+01
Gap= 0.127 Goal= None Shift= 0.000
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=9.66D-07 MaxDP=1.40D-05 DE=-3.03D-08 OVMax= 9.66D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.902328828773155 Delta-E= -0.000000000237 Rises=F Damp=F
DIIS: error= 2.05D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.902328828773155 IErMin= 3 ErrMin= 2.05D-07
ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-12 BMatP= 7.19D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.256D-02-0.881D-01 0.109D+01
Coeff: 0.256D-02-0.881D-01 0.109D+01
Gap= 0.127 Goal= None Shift= 0.000
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=7.15D-08 MaxDP=1.42D-06 DE=-2.37D-10 OVMax= 1.80D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.902328828774630 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 3.32D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.902328828774630 IErMin= 3 ErrMin= 2.05D-07
ErrMax= 3.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 3.05D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.172D-02-0.587D-01 0.703D+00 0.354D+00
Coeff: 0.172D-02-0.587D-01 0.703D+00 0.354D+00
Gap= 0.127 Goal= None Shift= 0.000
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=1.45D-08 MaxDP=3.09D-07 DE=-1.48D-12 OVMax= 1.83D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.902328828775871 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.70D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.902328828775871 IErMin= 5 ErrMin= 1.70D-07
ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-13 BMatP= 2.08D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.114D-03 0.469D-02-0.763D-01 0.349D+00 0.723D+00
Coeff: -0.114D-03 0.469D-02-0.763D-01 0.349D+00 0.723D+00
Gap= 0.127 Goal= None Shift= 0.000
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=5.26D-09 MaxDP=1.29D-07 DE=-1.24D-12 OVMax= 6.22D-07
SCF Done: E(UCAM-B3LYP) = -0.902328828776 A.U. after 7 cycles
NFock= 7 Conv=0.53D-08 -V/T= 2.1664
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.735685180375D-01 PE=-2.114487439789D+00 EE= 2.732222152909D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:05:10 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12391735D+02
**** Warning!!: The largest beta MO coefficient is 0.12391735D+02
Leave Link 801 at Tue Feb 23 10:05:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 11 was old state 12
New state 12 was old state 11
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.747492804642130
Root 2 : 6.737680365494456
Root 3 : 9.475681476647898
Root 4 : 10.735771210169700
Root 5 : 11.374834280513690
Root 6 : 12.667570144586200
Root 7 : 13.232991324674710
Root 8 : 14.484044791010520
Root 9 : 14.484044791012900
Root 10 : 14.932579006228160
Root 11 : 15.132843780948440
Root 12 : 15.132843780969350
Root 13 : 16.093287687056950
Root 14 : 16.093287687057960
Root 15 : 16.502250163571070
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.003149699660124
Root 5 not converged, maximum delta is 0.001050498391728
Root 6 not converged, maximum delta is 0.005349571791861
Root 7 not converged, maximum delta is 0.004216057441438
Root 8 not converged, maximum delta is 0.004222659466765
Root 9 not converged, maximum delta is 0.004222659466760
Root 10 not converged, maximum delta is 0.003814928054646
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.156323725121863
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.156324019057398
Root 13 not converged, maximum delta is 0.009546602642541
Root 14 not converged, maximum delta is 0.009546602642538
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.747536489064917 Change is -0.000043684422788
Root 2 : 6.737563221234276 Change is -0.000117144260180
Root 3 : 9.475558417164139 Change is -0.000123059483758
Root 4 : 10.735257449868010 Change is -0.000513760301693
Root 5 : 11.374659017389460 Change is -0.000175263124237
Root 6 : 12.666768313185630 Change is -0.000801831400571
Root 7 : 13.231916783972160 Change is -0.001074540702546
Root 8 : 14.483925661336590 Change is -0.000119129673924
Root 9 : 14.483925661339010 Change is -0.000119129673894
Root 10 : 14.931731346998150 Change is -0.000847659230008
Root 11 : 15.132678631720290 Change is -0.000165149249061
Root 12 : 15.132678631723670 Change is -0.000165149224766
Root 13 : 16.093232342790630 Change is -0.000055344266317
Root 14 : 16.093232342791670 Change is -0.000055344266292
Root 15 : 16.502196249515200 Change is -0.000053914055862
Iteration 3 Dimension 41 NMult 30 NNew 11
CISAX will form 11 AO SS matrices at one time.
NMat= 11 NSing= 11 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001019004855656
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.005780210060271
Root 9 not converged, maximum delta is 0.005780210060270
Root 10 has converged.
Root 11 not converged, maximum delta is 0.027802520982832
Root 12 not converged, maximum delta is 0.027802713464396
Root 13 not converged, maximum delta is 0.044880459736353
Root 14 not converged, maximum delta is 0.044880459736355
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.747536579639357 Change is -0.000000090574439
Root 2 : 6.737563208317864 Change is -0.000000012916412
Root 3 : 9.475558386252045 Change is -0.000000030912095
Root 4 : 10.735233041440050 Change is -0.000024408427957
Root 5 : 11.374658756317120 Change is -0.000000261072338
Root 6 : 12.666745191447380 Change is -0.000023121738248
Root 7 : 13.231915054911180 Change is -0.000001729060989
Root 8 : 14.483925364699130 Change is -0.000000296637467
Root 9 : 14.483925364701490 Change is -0.000000296637522
Root 10 : 14.931730048183200 Change is -0.000001298814951
Root 11 : 15.132678455307660 Change is -0.000000176412626
Root 12 : 15.132678455310510 Change is -0.000000176413164
Root 13 : 16.093232264388240 Change is -0.000000078402386
Root 14 : 16.093232264389290 Change is -0.000000078402374
Root 15 : 16.502196249515210 Change is 0.000000000000006
Iteration 4 Dimension 42 NMult 41 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 not converged, maximum delta is 0.007797100785517
Root 12 not converged, maximum delta is 0.007797102323700
Root 13 not converged, maximum delta is 0.046777820653462
Root 14 not converged, maximum delta is 0.046777820653467
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.747536579996124 Change is -0.000000000356767
Root 2 : 6.737563208317828 Change is -0.000000000000036
Root 3 : 9.475558386251960 Change is -0.000000000000085
Root 4 : 10.735232784283430 Change is -0.000000257156614
Root 5 : 11.374658756317080 Change is -0.000000000000036
Root 6 : 12.666745191447370 Change is -0.000000000000012
Root 7 : 13.231915054911200 Change is 0.000000000000024
Root 8 : 14.483925364699100 Change is -0.000000000000030
Root 9 : 14.483925364701540 Change is 0.000000000000048
Root 10 : 14.931730048183180 Change is -0.000000000000024
Root 11 : 15.132678455307640 Change is -0.000000000000018
Root 12 : 15.132678455310490 Change is -0.000000000000018
Root 13 : 16.093232264388220 Change is -0.000000000000024
Root 14 : 16.093232264389260 Change is -0.000000000000036
Root 15 : 16.502196249515200 Change is -0.000000000000012
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.1716 17.4020 2.8725
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.8186 0.6701 0.2080
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.8220 1.1997 0.0000 2.1149 0.8339
14 1.1997 -0.8220 0.0000 2.1149 0.8339
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1324 0.0175 0.0472
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1839 0.0338 0.0484
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.3451 -0.5036 0.0000 0.3727 0.4202
14 -0.5036 0.3451 0.0000 0.3727 0.4202
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 1.5228 -1.0435 0.0000
14 -1.0435 -1.5228 0.0000
15 -0.2928 -1.7309 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8007 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.7118 -0.7118 0.2227 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.1122 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.2496 -0.2496 -3.5085 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 -1.0435 -1.5228
14 0.0000 0.0000 0.0000 0.0000 -1.5228 1.0435
15 0.0000 0.0000 0.0000 0.0000 -1.8862 0.3190
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 -885.2183 885.2184 0.0000 0.0000
14 885.2184 -885.2183 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5524 0.5524 0.3682
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1506 -0.1506 -0.1004
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.2837 -0.6042 0.0000 0.8879 0.5919
14 -0.6042 -0.2837 0.0000 0.8879 0.5919
15 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: 3.000-?Sym -2.7475 eV -451.26 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70309
1B -> 2B -0.70309
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00329894460
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7376 eV 184.02 nm f=2.8725 <S**2>=0.000
1A -> 2A 0.66683
1A -> 4A -0.23031
1B -> 2B 0.66683
1B -> 4B -0.23031
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.4756 eV 130.85 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70267
1B -> 3B -0.70267
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7352 eV 115.49 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70199
1B -> 4B -0.70199
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.3747 eV 109.00 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70586
1B -> 3B 0.70586
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6667 eV 97.88 nm f=0.2080 <S**2>=0.000
1A -> 2A 0.22753
1A -> 4A 0.66797
1B -> 2B 0.22753
1B -> 4B 0.66797
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.2319 eV 93.70 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70357
1B -> 5B 0.70357
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4839 eV 85.60 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70663
1B -> 7B 0.70663
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4839 eV 85.60 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70663
1B -> 6B 0.70663
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.9317 eV 83.03 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70596
1B -> 5B -0.70596
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.1327 eV 81.93 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.17074
1A -> 9A 0.68585
1B -> 8B -0.17074
1B -> 9B -0.68585
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.1327 eV 81.93 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.68585
1A -> 9A 0.17074
1B -> 8B 0.68585
1B -> 9B -0.17074
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0932 eV 77.04 nm f=0.8339 <S**2>=0.000
1A -> 6A 0.52108
1A -> 7A 0.47799
1B -> 6B 0.52108
1B -> 7B 0.47799
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0932 eV 77.04 nm f=0.8339 <S**2>=0.000
1A -> 6A 0.47799
1A -> 7A -0.52108
1B -> 6B 0.47799
1B -> 7B -0.52108
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.5022 eV 75.13 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.64849
1A -> 9A 0.28187
1B -> 8B -0.64849
1B -> 9B 0.28187
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 55 6.141610
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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 3.250000( 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
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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 0.1628237565 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:05:16 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:05:16 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.729225862249329
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338030.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.900364424987233
DIIS: error= 2.03D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.900364424987233 IErMin= 1 ErrMin= 2.03D-04
ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 1.94D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.299 Goal= None Shift= 0.000
Gap= 1.299 Goal= None Shift= 0.000
RMSDP=2.68D-05 MaxDP=5.65D-04 OVMax= 8.65D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.900365447422607 Delta-E= -0.000001022435 Rises=F Damp=F
DIIS: error= 1.35D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.900365447422607 IErMin= 2 ErrMin= 1.35D-05
ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.94D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.498D-01 0.105D+01
Coeff: -0.498D-01 0.105D+01
Gap= 0.124 Goal= None Shift= 0.000
Gap= 0.124 Goal= None Shift= 0.000
RMSDP=3.56D-06 MaxDP=7.46D-05 DE=-1.02D-06 OVMax= 7.86D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.900364476193253 Delta-E= 0.000000971229 Rises=F Damp=F
DIIS: error= 8.42D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.900364476193253 IErMin= 1 ErrMin= 8.42D-05
ErrMax= 8.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-07 BMatP= 3.15D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.124 Goal= None Shift= 0.000
Gap= 0.124 Goal= None Shift= 0.000
RMSDP=3.56D-06 MaxDP=7.46D-05 DE= 9.71D-07 OVMax= 1.01D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.900364520021105 Delta-E= -0.000000043828 Rises=F Damp=F
DIIS: error= 3.45D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.900364520021105 IErMin= 2 ErrMin= 3.45D-06
ErrMax= 3.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-10 BMatP= 3.15D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.455D-01 0.105D+01
Coeff: -0.455D-01 0.105D+01
Gap= 0.124 Goal= None Shift= 0.000
Gap= 0.124 Goal= None Shift= 0.000
RMSDP=1.18D-06 MaxDP=1.48D-05 DE=-4.38D-08 OVMax= 1.05D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.900364520302721 Delta-E= -0.000000000282 Rises=F Damp=F
DIIS: error= 1.95D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.900364520302721 IErMin= 3 ErrMin= 1.95D-07
ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-12 BMatP= 9.34D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.320D-02-0.866D-01 0.108D+01
Coeff: 0.320D-02-0.866D-01 0.108D+01
Gap= 0.124 Goal= None Shift= 0.000
Gap= 0.124 Goal= None Shift= 0.000
RMSDP=6.62D-08 MaxDP=1.04D-06 DE=-2.82D-10 OVMax= 9.08D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.900364520305121 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 2.58D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.900364520305121 IErMin= 4 ErrMin= 2.58D-08
ErrMax= 2.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-14 BMatP= 2.78D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.785D-04 0.274D-02-0.606D-01 0.106D+01
Coeff: -0.785D-04 0.274D-02-0.606D-01 0.106D+01
Gap= 0.124 Goal= None Shift= 0.000
Gap= 0.124 Goal= None Shift= 0.000
RMSDP=4.38D-09 MaxDP=1.10D-07 DE=-2.40D-12 OVMax= 4.37D-07
SCF Done: E(UCAM-B3LYP) = -0.900364520305 A.U. after 6 cycles
NFock= 6 Conv=0.44D-08 -V/T= 2.1609
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.755953930372D-01 PE=-2.109951139452D+00 EE= 2.711674696202D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12390510D+02
**** Warning!!: The largest beta MO coefficient is 0.12390510D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 8 was old state 9
New state 9 was old state 8
New state 11 was old state 12
New state 12 was old state 11
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.799579148392810
Root 2 : 6.734034962726178
Root 3 : 9.418359201727903
Root 4 : 10.716355502691000
Root 5 : 11.315352531391440
Root 6 : 12.659048257507020
Root 7 : 13.335671686958860
Root 8 : 14.500536964965080
Root 9 : 14.500536964965680
Root 10 : 15.025935810693240
Root 11 : 15.081316036607910
Root 12 : 15.081316036614130
Root 13 : 16.103994981203250
Root 14 : 16.103994981206800
Root 15 : 16.454390051752930
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002962952550262
Root 5 has converged.
Root 6 not converged, maximum delta is 0.005029611554626
Root 7 not converged, maximum delta is 0.004357299765415
Root 8 not converged, maximum delta is 0.004713714221384
Root 9 not converged, maximum delta is 0.004713714221370
Root 10 not converged, maximum delta is 0.003979669279081
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.346704356263790
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.346704386699922
Root 13 not converged, maximum delta is 0.011889694954909
Root 14 not converged, maximum delta is 0.011889694954905
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.799621761558587 Change is -0.000042613165778
Root 2 : 6.733922580530173 Change is -0.000112382196005
Root 3 : 9.418246589843013 Change is -0.000112611884889
Root 4 : 10.715886571459350 Change is -0.000468931231653
Root 5 : 11.315190766049070 Change is -0.000161765342369
Root 6 : 12.658178588449800 Change is -0.000869669057214
Root 7 : 13.334634202286160 Change is -0.001037484672704
Root 8 : 14.500419607259540 Change is -0.000117357705541
Root 9 : 14.500419607260110 Change is -0.000117357705565
Root 10 : 15.025107413654630 Change is -0.000828397038618
Root 11 : 15.081199221052650 Change is -0.000116815561481
Root 12 : 15.081199221073830 Change is -0.000116815534074
Root 13 : 16.103965505610430 Change is -0.000029475592821
Root 14 : 16.103965505613830 Change is -0.000029475592972
Root 15 : 16.454321073232890 Change is -0.000068978520041
Iteration 3 Dimension 40 NMult 30 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001012258385499
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001177291507297
Root 7 has converged.
Root 8 not converged, maximum delta is 0.137734915758595
Root 9 not converged, maximum delta is 0.137734915758601
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.386134943298406
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.386134850579520
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.799621837401227 Change is -0.000000075842639
Root 2 : 6.733922559710659 Change is -0.000000020819514
Root 3 : 9.418246570052036 Change is -0.000000019790978
Root 4 : 10.715863821727520 Change is -0.000022749731827
Root 5 : 11.315190762190850 Change is -0.000000003858221
Root 6 : 12.658150015505190 Change is -0.000028572944613
Root 7 : 13.334633120583580 Change is -0.000001081702579
Root 8 : 14.500419336259680 Change is -0.000000270999866
Root 9 : 14.500419336260280 Change is -0.000000270999829
Root 10 : 15.025106150461460 Change is -0.000001263193171
Root 11 : 15.081199039605180 Change is -0.000000181468653
Root 12 : 15.081199039608380 Change is -0.000000181444267
Root 13 : 16.103965462259840 Change is -0.000000043350591
Root 14 : 16.103965462262950 Change is -0.000000043350881
Root 15 : 16.454321073205790 Change is -0.000000000027093
Iteration 4 Dimension 42 NMult 40 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.107624371013924
Root 9 not converged, maximum delta is 0.107624371013919
Root 10 has converged.
Root 11 not converged, maximum delta is 0.010902857535886
Root 12 not converged, maximum delta is 0.010902856235034
Root 13 not converged, maximum delta is 0.006014973219176
Root 14 not converged, maximum delta is 0.006014973219159
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.799621837998060 Change is -0.000000000596834
Root 2 : 6.733922546546272 Change is -0.000000013164387
Root 3 : 9.418246570052041 Change is 0.000000000000006
Root 4 : 10.715863561107230 Change is -0.000000260620295
Root 5 : 11.315190762190900 Change is 0.000000000000048
Root 6 : 12.658149907955140 Change is -0.000000107550049
Root 7 : 13.334633120583620 Change is 0.000000000000042
Root 8 : 14.500419336259690 Change is 0.000000000000012
Root 9 : 14.500419336260290 Change is 0.000000000000012
Root 10 : 15.025106150461480 Change is 0.000000000000024
Root 11 : 15.081199039605190 Change is 0.000000000000006
Root 12 : 15.081199039608330 Change is -0.000000000000048
Root 13 : 16.103965462259840 Change is -0.000000000000006
Root 14 : 16.103965462263090 Change is 0.000000000000139
Root 15 : 16.454321073205830 Change is 0.000000000000036
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.2287 17.8818 2.9501
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.8437 0.7118 0.2207
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 1.4392 0.2022 0.0000 2.1122 0.8334
14 -0.2022 1.4392 0.0000 2.1122 0.8334
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1271 0.0162 0.0435
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1860 0.0346 0.0496
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.6047 -0.0849 0.0000 0.3728 0.4200
14 0.0849 -0.6047 0.0000 0.3728 0.4200
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.2608 -1.8568 0.0000
14 1.8568 0.2608 0.0000
15 -0.2982 -1.7633 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7807 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.7058 -0.7058 0.2457 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.1425 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.2493 -0.2493 -3.5777 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 -1.8568 -0.2608
14 0.0000 0.0000 0.0000 0.0000 0.2608 -1.8568
15 0.0000 0.0000 0.0000 0.0000 -1.9095 0.3229
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 -0.0006 -0.0002 90.00
14 0.0000 0.0000 0.0006 0.0002 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 -265.4476 265.4468 0.0000 -0.0003
14 265.4471 -265.4464 0.0000 0.0002
15 0.0011 -0.0011 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5376 0.5376 0.3584
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1569 -0.1569 -0.1046
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.8703 -0.0172 0.0000 0.8874 0.5916
14 -0.0172 -0.8703 0.0000 0.8874 0.5916
15 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: 3.000-?Sym -2.7996 eV -442.86 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70314
1B -> 2B -0.70314
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00324873422
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7339 eV 184.12 nm f=2.9501 <S**2>=0.000
1A -> 2A 0.66611
1A -> 4A 0.23212
1B -> 2B 0.66611
1B -> 4B 0.23212
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.4182 eV 131.64 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70325
1B -> 3B -0.70325
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7159 eV 115.70 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70206
1B -> 4B 0.70206
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.3152 eV 109.57 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70595
1B -> 3B 0.70595
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6581 eV 97.95 nm f=0.2207 <S**2>=0.000
1A -> 2A 0.22911
1A -> 4A -0.66729
1B -> 2B 0.22911
1B -> 4B -0.66729
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.3346 eV 92.98 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70411
1B -> 5B 0.70411
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5004 eV 85.50 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.37614
1A -> 7A -0.59838
1B -> 6B 0.35742
1B -> 7B 0.60975
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5004 eV 85.50 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.59838
1A -> 7A 0.37614
1B -> 6B 0.60975
1B -> 7B -0.35742
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.0251 eV 82.52 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70605
1B -> 5B -0.70605
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.0812 eV 82.21 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70437
1B -> 8B -0.70559
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.0812 eV 82.21 nm f=0.0000 <S**2>=2.000
1A -> 9A -0.70437
1B -> 9B 0.70559
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.1040 eV 76.99 nm f=0.8334 <S**2>=0.000
1A -> 6A 0.41243
1A -> 7A 0.57437
1B -> 6B 0.39443
1B -> 7B 0.58687
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1040 eV 76.99 nm f=0.8334 <S**2>=0.000
1A -> 6A 0.57437
1A -> 7A -0.41243
1B -> 6B 0.58687
1B -> 7B -0.39443
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.4543 eV 75.35 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.64050
1A -> 9A 0.29959
1B -> 8B 0.64770
1B -> 9B 0.28369
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:05:22 2021, MaxMem= 33554432 cpu: 4.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 56 6.236096
Leave Link 108 at Tue Feb 23 10:05:22 2021, 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 Tue Feb 23 10:05:23 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:05:23 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:05:23 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:05:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:05:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.728099621238344
Leave Link 401 at Tue Feb 23 10:05:23 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14338003.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.898485212291315
DIIS: error= 1.88D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.898485212291315 IErMin= 1 ErrMin= 1.88D-04
ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 1.86D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.293 Goal= None Shift= 0.000
Gap= 1.293 Goal= None Shift= 0.000
RMSDP=2.67D-05 MaxDP=5.36D-04 OVMax= 8.16D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.898486129324796 Delta-E= -0.000000917033 Rises=F Damp=F
DIIS: error= 1.27D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.898486129324796 IErMin= 2 ErrMin= 1.27D-05
ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.86D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.488D-01 0.105D+01
Coeff: -0.488D-01 0.105D+01
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=3.40D-06 MaxDP=7.13D-05 DE=-9.17D-07 OVMax= 7.45D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.898483221798648 Delta-E= 0.000002907526 Rises=F Damp=F
DIIS: error= 1.16D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.898483221798648 IErMin= 1 ErrMin= 1.16D-04
ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-07 BMatP= 4.03D-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= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=3.40D-06 MaxDP=7.13D-05 DE= 2.91D-06 OVMax= 1.11D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.898483277280204 Delta-E= -0.000000055482 Rises=F Damp=F
DIIS: error= 4.29D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.898483277280204 IErMin= 2 ErrMin= 4.29D-06
ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 4.03D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.430D-01 0.104D+01
Coeff: -0.430D-01 0.104D+01
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=1.40D-06 MaxDP=2.41D-05 DE=-5.55D-08 OVMax= 7.37D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.898483274151657 Delta-E= 0.000000003129 Rises=F Damp=F
DIIS: error= 1.58D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.898483277280204 IErMin= 2 ErrMin= 4.29D-06
ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-09 BMatP= 1.42D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.333D-01 0.779D+00 0.254D+00
Coeff: -0.333D-01 0.779D+00 0.254D+00
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=5.17D-07 MaxDP=1.08D-05 DE= 3.13D-09 OVMax= 6.54D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.898483277778030 Delta-E= -0.000000003626 Rises=F Damp=F
DIIS: error= 2.22D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.898483277778030 IErMin= 4 ErrMin= 2.22D-06
ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-11 BMatP= 1.42D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.263D-02-0.692D-01 0.114D+00 0.952D+00
Coeff: 0.263D-02-0.692D-01 0.114D+00 0.952D+00
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=8.08D-08 MaxDP=1.85D-06 DE=-3.63D-09 OVMax= 8.07D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.898483277852218 Delta-E= -0.000000000074 Rises=F Damp=F
DIIS: error= 9.51D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.898483277852218 IErMin= 5 ErrMin= 9.51D-09
ErrMax= 9.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-15 BMatP= 9.41D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.167D-03 0.471D-02-0.107D-01-0.851D-01 0.109D+01
Coeff: -0.167D-03 0.471D-02-0.107D-01-0.851D-01 0.109D+01
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=2.10D-09 MaxDP=3.21D-08 DE=-7.42D-11 OVMax= 3.76D-08
SCF Done: E(UCAM-B3LYP) = -0.898483277852 A.U. after 7 cycles
NFock= 7 Conv=0.21D-08 -V/T= 2.1555
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.776018246739D-01 PE=-2.105634560604D+00 EE= 2.691927282019D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:05:25 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12387723D+02
**** Warning!!: The largest beta MO coefficient is 0.12387723D+02
Leave Link 801 at Tue Feb 23 10:05:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 8 was old state 9
New state 9 was old state 8
New state 10 was old state 11
New state 11 was old state 12
New state 12 was old state 10
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.849329656414853
Root 2 : 6.731196642220740
Root 3 : 9.364681490308712
Root 4 : 10.698291336059330
Root 5 : 11.257594482660990
Root 6 : 12.652453035820140
Root 7 : 13.438619035753770
Root 8 : 14.514924840107300
Root 9 : 14.514924840110070
Root 10 : 15.033590655653810
Root 11 : 15.033590655714070
Root 12 : 15.121890386151010
Root 13 : 16.113135783588630
Root 14 : 16.113135783595700
Root 15 : 16.410184622403180
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002742240611360
Root 5 has converged.
Root 6 not converged, maximum delta is 0.004830678628712
Root 7 not converged, maximum delta is 0.004413797070454
Root 8 not converged, maximum delta is 0.002090982665499
Root 9 not converged, maximum delta is 0.002090982665497
Root 10 not converged, maximum delta is 0.023364490629018
Root 11 not converged, maximum delta is 0.023364815194923
Root 12 not converged, maximum delta is 0.004037867201805
Root 13 not converged, maximum delta is 0.034591198193728
Root 14 not converged, maximum delta is 0.034591198193664
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.849372605237214 Change is -0.000042948822361
Root 2 : 6.731087136510404 Change is -0.000109505710336
Root 3 : 9.364578730814371 Change is -0.000102759494342
Root 4 : 10.697870557881960 Change is -0.000420778177364
Root 5 : 11.257440753027420 Change is -0.000153729633572
Root 6 : 12.651643153464710 Change is -0.000809882355425
Root 7 : 13.437617523938630 Change is -0.001001511815143
Root 8 : 14.514784679787320 Change is -0.000140160319981
Root 9 : 14.514784679790170 Change is -0.000140160319908
Root 10 : 15.033441424266030 Change is -0.000149231387779
Root 11 : 15.033441424270270 Change is -0.000149231443801
Root 12 : 15.121082463845370 Change is -0.000807922305640
Root 13 : 16.113079443812960 Change is -0.000056339775676
Root 14 : 16.113079443821200 Change is -0.000056339774503
Root 15 : 16.410141542131230 Change is -0.000043080271945
Iteration 3 Dimension 40 NMult 30 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001212861140928
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.017503549466816
Root 11 not converged, maximum delta is 0.017503543429200
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.849372667070065 Change is -0.000000061832851
Root 2 : 6.731087093763622 Change is -0.000000042746782
Root 3 : 9.364578692690829 Change is -0.000000038123541
Root 4 : 10.697850012262500 Change is -0.000020545619461
Root 5 : 11.257440752972710 Change is -0.000000000054706
Root 6 : 12.651614650557450 Change is -0.000028502907262
Root 7 : 13.437616844369510 Change is -0.000000679569118
Root 8 : 14.514784406585590 Change is -0.000000273201730
Root 9 : 14.514784406588420 Change is -0.000000273201749
Root 10 : 15.033441289798770 Change is -0.000000134467261
Root 11 : 15.033441289801080 Change is -0.000000134469189
Root 12 : 15.121081313951780 Change is -0.000001149893596
Root 13 : 16.113079369748340 Change is -0.000000074064612
Root 14 : 16.113079369756770 Change is -0.000000074064431
Root 15 : 16.410141542115190 Change is -0.000000000016042
Iteration 4 Dimension 41 NMult 40 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.003117967153229
Root 9 not converged, maximum delta is 0.003117967153233
Root 10 not converged, maximum delta is 0.001385594568353
Root 11 not converged, maximum delta is 0.001385594107256
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.849372667070062 Change is 0.000000000000003
Root 2 : 6.731087082047494 Change is -0.000000011716128
Root 3 : 9.364578692690786 Change is -0.000000000000042
Root 4 : 10.697850012262510 Change is 0.000000000000006
Root 5 : 11.257440752972730 Change is 0.000000000000018
Root 6 : 12.651614548405960 Change is -0.000000102151493
Root 7 : 13.437616844369540 Change is 0.000000000000030
Root 8 : 14.514784406585580 Change is -0.000000000000006
Root 9 : 14.514784406588470 Change is 0.000000000000054
Root 10 : 15.033441289798780 Change is 0.000000000000006
Root 11 : 15.033441289801080 Change is -0.000000000000006
Root 12 : 15.121081313951850 Change is 0.000000000000073
Root 13 : 16.113079369748310 Change is -0.000000000000036
Root 14 : 16.113079369756550 Change is -0.000000000000218
Root 15 : 16.410141542115160 Change is -0.000000000000030
Convergence on energies, max DE= 1.02D-07.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.2855 18.3657 3.0287
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.8695 0.7561 0.2344
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -1.0339 1.0201 0.0000 2.1096 0.8328
14 1.0201 1.0339 0.0000 2.1096 0.8328
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1219 0.0149 0.0401
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1879 0.0353 0.0506
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.4347 -0.4289 0.0000 0.3730 0.4199
14 -0.4289 -0.4347 0.0000 0.3730 0.4199
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 1.3374 1.3555 0.0000
14 1.3555 -1.3374 0.0000
15 -0.3037 -1.7956 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7605 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.7009 -0.7009 0.2624 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.1719 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 -0.2475 -0.2475 -3.6477 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 1.3555 -1.3374
14 0.0000 0.0000 0.0000 0.0000 -1.3374 -1.3555
15 0.0000 0.0000 0.0000 0.0000 -1.9332 0.3270
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 977.8410 -977.8411 0.0000 0.0000
14 -977.8411 977.8410 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5226 0.5226 0.3484
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1634 -0.1634 -0.1089
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.4495 -0.4375 0.0000 0.8870 0.5913
14 -0.4375 -0.4495 0.0000 0.8870 0.5913
15 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: 3.000-?Sym -2.8494 eV -435.13 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70318
1B -> 2B -0.70318
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00319580117
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7311 eV 184.20 nm f=3.0287 <S**2>=0.000
1A -> 2A 0.66538
1A -> 4A -0.23394
1B -> 2B 0.66538
1B -> 4B -0.23394
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.3646 eV 132.40 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70374
1B -> 3B -0.70374
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6979 eV 115.90 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70213
1B -> 4B -0.70213
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.2574 eV 110.14 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70603
1B -> 3B 0.70603
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6516 eV 98.00 nm f=0.2344 <S**2>=0.000
1A -> 2A 0.23069
1A -> 4A 0.66659
1B -> 2B 0.23069
1B -> 4B 0.66659
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.4376 eV 92.27 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70456
1B -> 5B 0.70456
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5148 eV 85.42 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.50586
1A -> 7A -0.49362
1B -> 6B -0.50443
1B -> 7B 0.49507
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5148 eV 85.42 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.49362
1A -> 7A -0.50586
1B -> 6B 0.49507
1B -> 7B 0.50443
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 15.0334 eV 82.47 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.70654
1B -> 8B 0.70661
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.0334 eV 82.47 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70654
1B -> 9B -0.70661
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.1211 eV 81.99 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70613
1B -> 5B -0.70613
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.1131 eV 76.95 nm f=0.8328 <S**2>=0.000
1A -> 6A -0.69487
1A -> 7A 0.13097
1B -> 6B -0.69449
1B -> 7B 0.13297
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1131 eV 76.95 nm f=0.8328 <S**2>=0.000
1A -> 6A 0.13097
1A -> 7A 0.69487
1B -> 6B 0.13297
1B -> 7B 0.69449
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.4101 eV 75.55 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.64223
1A -> 9A 0.29586
1B -> 8B -0.64343
1B -> 9B 0.29324
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:05:29 2021, MaxMem= 33554432 cpu: 4.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 57 6.330583
Leave Link 108 at Tue Feb 23 10:05:30 2021, 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
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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 0.1579633458 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:05:30 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:05:30 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:05:30 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.727025495606955
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14337975.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.896684573738307
DIIS: error= 1.76D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.896684573738307 IErMin= 1 ErrMin= 1.76D-04
ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 1.74D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.287 Goal= None Shift= 0.000
Gap= 1.287 Goal= None Shift= 0.000
RMSDP=2.57D-05 MaxDP=5.11D-04 OVMax= 7.72D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.896685392706126 Delta-E= -0.000000818968 Rises=F Damp=F
DIIS: error= 1.18D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.896685392706126 IErMin= 2 ErrMin= 1.18D-05
ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.74D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.475D-01 0.105D+01
Coeff: -0.475D-01 0.105D+01
Gap= 0.119 Goal= None Shift= 0.000
Gap= 0.119 Goal= None Shift= 0.000
RMSDP=3.23D-06 MaxDP=6.69D-05 DE=-8.19D-07 OVMax= 7.02D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.896681311369678 Delta-E= 0.000004081336 Rises=F Damp=F
DIIS: error= 1.29D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.896681311369678 IErMin= 1 ErrMin= 1.29D-04
ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 4.62D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.119 Goal= None Shift= 0.000
Gap= 0.119 Goal= None Shift= 0.000
RMSDP=3.23D-06 MaxDP=6.69D-05 DE= 4.08D-06 OVMax= 1.09D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.896681370483331 Delta-E= -0.000000059114 Rises=F Damp=F
DIIS: error= 4.36D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.896681370483331 IErMin= 2 ErrMin= 4.36D-06
ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 4.62D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.415D-01 0.104D+01
Coeff: -0.415D-01 0.104D+01
Gap= 0.119 Goal= None Shift= 0.000
Gap= 0.119 Goal= None Shift= 0.000
RMSDP=1.25D-06 MaxDP=1.69D-05 DE=-5.91D-08 OVMax= 1.02D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.896681370754920 Delta-E= -0.000000000272 Rises=F Damp=F
DIIS: error= 1.80D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.896681370754920 IErMin= 3 ErrMin= 1.80D-07
ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 1.06D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.311D-02-0.865D-01 0.108D+01
Coeff: 0.311D-02-0.865D-01 0.108D+01
Gap= 0.119 Goal= None Shift= 0.000
Gap= 0.119 Goal= None Shift= 0.000
RMSDP=6.14D-08 MaxDP=7.94D-07 DE=-2.72D-10 OVMax= 8.48D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.896681370756701 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.25D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.896681370756701 IErMin= 4 ErrMin= 1.25D-08
ErrMax= 1.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-15 BMatP= 2.53D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.227D-03 0.666D-02-0.104D+00 0.110D+01
Coeff: -0.227D-03 0.666D-02-0.104D+00 0.110D+01
Gap= 0.119 Goal= None Shift= 0.000
Gap= 0.119 Goal= None Shift= 0.000
RMSDP=2.51D-09 MaxDP=3.37D-08 DE=-1.78D-12 OVMax= 4.54D-08
SCF Done: E(UCAM-B3LYP) = -0.896681370757 A.U. after 6 cycles
NFock= 6 Conv=0.25D-08 -V/T= 2.1502
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.795836494780D-01 PE=-2.101522857753D+00 EE= 2.672944916704D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12383717D+02
**** Warning!!: The largest beta MO coefficient is 0.12383717D+02
Leave Link 801 at Tue Feb 23 10:05:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 10 was old state 11
New state 11 was old state 10
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.896872218862778
Root 2 : 6.729060649239855
Root 3 : 9.314660610158132
Root 4 : 10.681522369906800
Root 5 : 11.201915826747390
Root 6 : 12.647942071478220
Root 7 : 13.539945173825340
Root 8 : 14.527186845948030
Root 9 : 14.527186845949200
Root 10 : 14.989325607154180
Root 11 : 14.989325607475610
Root 12 : 15.217969114866590
Root 13 : 16.120598224707380
Root 14 : 16.120598224708770
Root 15 : 16.369534744593510
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002540031599303
Root 5 has converged.
Root 6 not converged, maximum delta is 0.004581038406490
Root 7 not converged, maximum delta is 0.004421367981358
Root 8 not converged, maximum delta is 0.003766616260125
Root 9 not converged, maximum delta is 0.003766616260124
Root 10 not converged, maximum delta is 0.017836874483336
Root 11 not converged, maximum delta is 0.017838145323044
Root 12 not converged, maximum delta is 0.003992738314769
Root 13 not converged, maximum delta is 0.009568664021178
Root 14 not converged, maximum delta is 0.009568664021182
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.896916685479551 Change is -0.000044466616773
Root 2 : 6.728951956869331 Change is -0.000108692370525
Root 3 : 9.314566928535722 Change is -0.000093681622411
Root 4 : 10.681173575287040 Change is -0.000348794619763
Root 5 : 11.201775167655470 Change is -0.000140659091921
Root 6 : 12.647194877800590 Change is -0.000747193677629
Root 7 : 13.538987286444080 Change is -0.000957887381269
Root 8 : 14.527079424690280 Change is -0.000107421257751
Root 9 : 14.527079424691430 Change is -0.000107421257763
Root 10 : 14.989209889569760 Change is -0.000115717584426
Root 11 : 14.989209889653200 Change is -0.000115717822414
Root 12 : 15.217189283622430 Change is -0.000779831244162
Root 13 : 16.120570439680660 Change is -0.000027785026717
Root 14 : 16.120570439682190 Change is -0.000027785026578
Root 15 : 16.369461887556310 Change is -0.000072857037198
Iteration 3 Dimension 40 NMult 30 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001248593450766
Root 7 has converged.
Root 8 not converged, maximum delta is 0.016189836158420
Root 9 not converged, maximum delta is 0.016189836158423
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.259148372246744
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.259148283485821
Root 12 has converged.
Root 13 not converged, maximum delta is 0.002293199039528
Root 14 not converged, maximum delta is 0.002293199039527
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.896916737924444 Change is -0.000000052444892
Root 2 : 6.728951880125482 Change is -0.000000076743849
Root 3 : 9.314566869679679 Change is -0.000000058856042
Root 4 : 10.681155703712340 Change is -0.000017871574698
Root 5 : 11.201775163415640 Change is -0.000000004239831
Root 6 : 12.647166645945150 Change is -0.000028231855441
Root 7 : 13.538984744032270 Change is -0.000002542411809
Root 8 : 14.527079219295310 Change is -0.000000205394969
Root 9 : 14.527079219296460 Change is -0.000000205394976
Root 10 : 14.989209766219040 Change is -0.000000123434161
Root 11 : 14.989209766225580 Change is -0.000000123344175
Root 12 : 15.217188282457660 Change is -0.000001001164767
Root 13 : 16.120570394591350 Change is -0.000000045089308
Root 14 : 16.120570394592790 Change is -0.000000045089405
Root 15 : 16.369461887032720 Change is -0.000000000523588
Iteration 4 Dimension 41 NMult 40 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.009756284919440
Root 9 not converged, maximum delta is 0.009756284919437
Root 10 not converged, maximum delta is 0.001448606675036
Root 11 not converged, maximum delta is 0.001448605298599
Root 12 has converged.
Root 13 not converged, maximum delta is 0.004444425889970
Root 14 not converged, maximum delta is 0.004444425889966
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.896916737924434 Change is 0.000000000000009
Root 2 : 6.728951870182390 Change is -0.000000009943092
Root 3 : 9.314566869679673 Change is -0.000000000000006
Root 4 : 10.681155703712340 Change is 0.000000000000000
Root 5 : 11.201775163415640 Change is 0.000000000000006
Root 6 : 12.647166549266730 Change is -0.000000096678419
Root 7 : 13.538984744032250 Change is -0.000000000000018
Root 8 : 14.527079219295320 Change is 0.000000000000006
Root 9 : 14.527079219296510 Change is 0.000000000000054
Root 10 : 14.989209766219010 Change is -0.000000000000024
Root 11 : 14.989209766225590 Change is 0.000000000000012
Root 12 : 15.217188282457650 Change is -0.000000000000006
Root 13 : 16.120570394591390 Change is 0.000000000000036
Root 14 : 16.120570394592840 Change is 0.000000000000048
Root 15 : 16.369461887032720 Change is 0.000000000000000
Convergence on energies, max DE= 9.67D-08.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.44D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.3420 18.8533 3.1081
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.8963 0.8034 0.2489
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.8516 1.1755 0.0000 2.1071 0.8322
14 -1.1755 0.8516 0.0000 2.1071 0.8322
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1169 0.0137 0.0368
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1896 0.0360 0.0516
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.3583 -0.4946 0.0000 0.3731 0.4198
14 0.4946 -0.3583 0.0000 0.3731 0.4198
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 1.5657 -1.1343 0.0000
14 1.1343 1.5657 0.0000
15 -0.3090 -1.8278 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7400 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.6968 -0.6968 0.2733 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2004 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 -0.2443 -0.2443 -3.7181 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 -1.1343 -1.5657
14 0.0000 0.0000 0.0000 0.0000 1.5657 -1.1343
15 0.0000 0.0000 0.0000 0.0000 -1.9573 0.3309
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 -942.9071 942.9072 0.0000 0.0000
14 942.9072 -942.9072 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5075 0.5075 0.3384
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1700 -0.1700 -0.1133
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.3052 -0.5815 0.0000 0.8866 0.5911
14 -0.5815 -0.3052 0.0000 0.8866 0.5911
15 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: 3.000-?Sym -2.8969 eV -427.99 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70322
1B -> 2B -0.70322
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00314110661
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7290 eV 184.25 nm f=3.1081 <S**2>=0.000
1A -> 2A 0.66463
1A -> 4A -0.23578
1B -> 2B 0.66463
1B -> 4B -0.23578
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.3146 eV 133.11 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70414
1B -> 3B -0.70414
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6812 eV 116.08 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70219
1B -> 4B -0.70219
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.2018 eV 110.68 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70611
1B -> 3B 0.70611
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6472 eV 98.03 nm f=0.2489 <S**2>=0.000
1A -> 2A 0.23228
1A -> 4A 0.66588
1B -> 2B 0.23228
1B -> 4B 0.66588
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.5390 eV 91.58 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70494
1B -> 5B 0.70494
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5271 eV 85.35 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.24472
1A -> 7A -0.66307
1B -> 6B 0.20133
1B -> 7B 0.67750
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5271 eV 85.35 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.66307
1A -> 7A 0.24472
1B -> 6B 0.67750
1B -> 7B -0.20133
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.9892 eV 82.72 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.64302
1A -> 9A -0.29338
1B -> 8B 0.39048
1B -> 9B -0.58912
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.9892 eV 82.72 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.29337
1A -> 9A -0.64302
1B -> 8B 0.58912
1B -> 9B 0.39048
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.2172 eV 81.48 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70622
1B -> 5B -0.70622
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.1206 eV 76.91 nm f=0.8322 <S**2>=0.000
1A -> 6A 0.68848
1A -> 7A 0.16124
1B -> 6B 0.67661
1B -> 7B 0.20542
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1206 eV 76.91 nm f=0.8322 <S**2>=0.000
1A -> 6A -0.16124
1A -> 7A 0.68848
1B -> 6B -0.20542
1B -> 7B 0.67661
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.3695 eV 75.74 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.28829
1A -> 9A -0.64566
1B -> 8B -0.59253
1B -> 9B -0.38588
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:05:36 2021, MaxMem= 33554432 cpu: 4.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 58 6.425069
Leave Link 108 at Tue Feb 23 10:05:36 2021, 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 Tue Feb 23 10:05:36 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:05:36 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:05:37 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:05:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:05:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.726000431750905
Leave Link 401 at Tue Feb 23 10:05:37 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14337893.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.894958564709473
DIIS: error= 1.64D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.894958564709473 IErMin= 1 ErrMin= 1.64D-04
ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.54D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.282 Goal= None Shift= 0.000
Gap= 1.282 Goal= None Shift= 0.000
RMSDP=2.38D-05 MaxDP=4.90D-04 OVMax= 7.31D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.894959291812836 Delta-E= -0.000000727103 Rises=F Damp=F
DIIS: error= 1.08D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.894959291812836 IErMin= 2 ErrMin= 1.08D-05
ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-09 BMatP= 1.54D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.466D-01 0.105D+01
Coeff: -0.466D-01 0.105D+01
Gap= 0.117 Goal= None Shift= 0.000
Gap= 0.117 Goal= None Shift= 0.000
RMSDP=3.05D-06 MaxDP=6.36D-05 DE=-7.27D-07 OVMax= 6.65D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.894955162111609 Delta-E= 0.000004129701 Rises=F Damp=F
DIIS: error= 1.23D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.894955162111609 IErMin= 1 ErrMin= 1.23D-04
ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 4.43D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.117 Goal= None Shift= 0.000
Gap= 0.117 Goal= None Shift= 0.000
RMSDP=3.05D-06 MaxDP=6.36D-05 DE= 4.13D-06 OVMax= 1.00D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.894955214605439 Delta-E= -0.000000052494 Rises=F Damp=F
DIIS: error= 4.01D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.894955214605439 IErMin= 2 ErrMin= 4.01D-06
ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-10 BMatP= 4.43D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.394D-01 0.104D+01
Coeff: -0.394D-01 0.104D+01
Gap= 0.117 Goal= None Shift= 0.000
Gap= 0.117 Goal= None Shift= 0.000
RMSDP=1.12D-06 MaxDP=1.53D-05 DE=-5.25D-08 OVMax= 9.01D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.894955214819341 Delta-E= -0.000000000214 Rises=F Damp=F
DIIS: error= 2.27D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.894955214819341 IErMin= 3 ErrMin= 2.27D-07
ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-12 BMatP= 9.13D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.262D-02-0.773D-01 0.107D+01
Coeff: 0.262D-02-0.773D-01 0.107D+01
Gap= 0.117 Goal= None Shift= 0.000
Gap= 0.117 Goal= None Shift= 0.000
RMSDP=6.29D-08 MaxDP=1.25D-06 DE=-2.14D-10 OVMax= 4.22D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.894955214808626 Delta-E= 0.000000000011 Rises=F Damp=F
DIIS: error= 9.24D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.894955214819341 IErMin= 3 ErrMin= 2.27D-07
ErrMax= 9.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 2.99D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.223D-02-0.652D-01 0.838D+00 0.225D+00
Coeff: 0.223D-02-0.652D-01 0.838D+00 0.225D+00
Gap= 0.117 Goal= None Shift= 0.000
Gap= 0.117 Goal= None Shift= 0.000
RMSDP=2.79D-08 MaxDP=5.93D-07 DE= 1.07D-11 OVMax= 3.53D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.894955214821164 Delta-E= -0.000000000013 Rises=F Damp=F
DIIS: error= 5.31D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.894955214821164 IErMin= 5 ErrMin= 5.31D-08
ErrMax= 5.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-14 BMatP= 2.99D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.173D-03 0.536D-02-0.852D-01 0.386D-01 0.104D+01
Coeff: -0.173D-03 0.536D-02-0.852D-01 0.386D-01 0.104D+01
Gap= 0.117 Goal= None Shift= 0.000
Gap= 0.117 Goal= None Shift= 0.000
RMSDP=2.34D-09 MaxDP=4.90D-08 DE=-1.25D-11 OVMax= 1.95D-07
SCF Done: E(UCAM-B3LYP) = -0.894955214821 A.U. after 7 cycles
NFock= 7 Conv=0.23D-08 -V/T= 2.1451
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.815375360908D-01 PE=-2.097602521003D+00 EE= 2.654694146238D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:05:38 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12378832D+02
**** Warning!!: The largest beta MO coefficient is 0.12378832D+02
Leave Link 801 at Tue Feb 23 10:05:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.942323261869185
Root 2 : 6.727560173732479
Root 3 : 9.268312953968820
Root 4 : 10.666203579459670
Root 5 : 11.148656993075170
Root 6 : 12.645527271227050
Root 7 : 13.638037808866740
Root 8 : 14.537486367962440
Root 9 : 14.537486367963500
Root 10 : 14.948404554852440
Root 11 : 14.948404555069030
Root 12 : 15.312058306264030
Root 13 : 16.126491128346110
Root 14 : 16.126491128354340
Root 15 : 16.332127771175330
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002201617239236
Root 5 has converged.
Root 6 not converged, maximum delta is 0.004443261754377
Root 7 not converged, maximum delta is 0.004477726527061
Root 8 not converged, maximum delta is 0.005900137030271
Root 9 not converged, maximum delta is 0.005900137030273
Root 10 not converged, maximum delta is 0.382442383803811
Root 11 not converged, maximum delta is 0.382445573138725
Root 12 not converged, maximum delta is 0.003854216021343
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.942370280922183 Change is -0.000047019052999
Root 2 : 6.727450780812498 Change is -0.000109392919981
Root 3 : 9.268227314216995 Change is -0.000085639751826
Root 4 : 10.665847491051590 Change is -0.000356088408088
Root 5 : 11.148528112329550 Change is -0.000128880745627
Root 6 : 12.644942031540080 Change is -0.000585239686967
Root 7 : 13.637165718195660 Change is -0.000872090671079
Root 8 : 14.537384978825620 Change is -0.000101389136823
Root 9 : 14.537384978826690 Change is -0.000101389136811
Root 10 : 14.948303713642680 Change is -0.000100841209757
Root 11 : 14.948303716378720 Change is -0.000100838690306
Root 12 : 15.311317943400510 Change is -0.000740362863517
Root 13 : 16.126467773388810 Change is -0.000023354957301
Root 14 : 16.126467773396950 Change is -0.000023354957391
Root 15 : 16.332082025395460 Change is -0.000045745779863
Iteration 3 Dimension 38 NMult 30 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001103602385900
Root 7 has converged.
Root 8 not converged, maximum delta is 0.119118133606788
Root 9 not converged, maximum delta is 0.119118133606792
Root 10 not converged, maximum delta is 0.191721269413794
Root 11 not converged, maximum delta is 0.191721188698376
Root 12 has converged.
Root 13 not converged, maximum delta is 0.001541103114291
Root 14 not converged, maximum delta is 0.001541103114287
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.942370313154501 Change is -0.000000032232318
Root 2 : 6.727450667810348 Change is -0.000000113002151
Root 3 : 9.268227258151304 Change is -0.000000056065691
Root 4 : 10.665832257173480 Change is -0.000015233878103
Root 5 : 11.148528100870640 Change is -0.000000011458902
Root 6 : 12.644918699212790 Change is -0.000023332327296
Root 7 : 13.637127743109860 Change is -0.000037975085810
Root 8 : 14.537384796974130 Change is -0.000000181851489
Root 9 : 14.537384796975030 Change is -0.000000181851652
Root 10 : 14.948303613237680 Change is -0.000000100405000
Root 11 : 14.948303613237830 Change is -0.000000103140887
Root 12 : 15.311317074738420 Change is -0.000000868662089
Root 13 : 16.126467773388770 Change is -0.000000000000036
Root 14 : 16.126467773397040 Change is 0.000000000000091
Root 15 : 16.332082021185720 Change is -0.000000004209747
Iteration 4 Dimension 41 NMult 38 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.136569169812683
Root 9 not converged, maximum delta is 0.136569169812681
Root 10 not converged, maximum delta is 0.055493295501691
Root 11 not converged, maximum delta is 0.055493315936559
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.942370313154498 Change is 0.000000000000003
Root 2 : 6.727450660646773 Change is -0.000000007163574
Root 3 : 9.268227258151370 Change is 0.000000000000066
Root 4 : 10.665832257173510 Change is 0.000000000000030
Root 5 : 11.148528100870580 Change is -0.000000000000066
Root 6 : 12.644918609954000 Change is -0.000000089258784
Root 7 : 13.637127743109940 Change is 0.000000000000085
Root 8 : 14.537384796974110 Change is -0.000000000000018
Root 9 : 14.537384796975130 Change is 0.000000000000097
Root 10 : 14.948303613237700 Change is 0.000000000000018
Root 11 : 14.948303613237820 Change is -0.000000000000012
Root 12 : 15.311317074738450 Change is 0.000000000000024
Root 13 : 16.126467737305330 Change is -0.000000036083436
Root 14 : 16.126467737313550 Change is -0.000000036083485
Root 15 : 16.332082021185730 Change is 0.000000000000012
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.89D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.3982 19.3445 3.1884
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.9241 0.8539 0.2645
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -1.4058 0.3583 0.0000 2.1047 0.8316
14 0.3583 1.4058 0.0000 2.1047 0.8316
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1119 0.0125 0.0338
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1911 0.0365 0.0524
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.5920 -0.1509 0.0000 0.3732 0.4198
14 -0.1509 -0.5920 0.0000 0.3732 0.4198
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.4846 1.9018 0.0000
14 1.9018 -0.4846 0.0000
15 -0.3144 -1.8599 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7192 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.6935 -0.6935 0.2791 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2276 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 -0.2401 -0.2401 -3.7886 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 1.9018 -0.4846
14 0.0000 0.0000 0.0000 0.0000 -0.4846 -1.9018
15 0.0000 0.0000 0.0000 0.0000 -1.9817 0.3350
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 481.8068 -481.8068 0.0000 0.0000
14 -481.8068 481.8068 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4923 0.4923 0.3282
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1765 -0.1765 -0.1177
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.8322 -0.0540 0.0000 0.8863 0.5909
14 -0.0540 -0.8322 0.0000 0.8863 0.5909
15 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: 3.000-?Sym -2.9424 eV -421.38 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70325
1B -> 2B -0.70325
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00308533890
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7275 eV 184.30 nm f=3.1884 <S**2>=0.000
1A -> 2A 0.66387
1A -> 4A -0.23763
1B -> 2B 0.66387
1B -> 4B -0.23763
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.2682 eV 133.77 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70447
1B -> 3B -0.70447
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6658 eV 116.24 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70225
1B -> 4B -0.70225
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.1485 eV 111.21 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70618
1B -> 3B 0.70618
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6449 eV 98.05 nm f=0.2645 <S**2>=0.000
1A -> 2A 0.23387
1A -> 4A 0.66515
1B -> 2B 0.23387
1B -> 4B 0.66515
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6371 eV 90.92 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70524
1B -> 5B 0.70524
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5374 eV 85.29 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.42120
1A -> 7A -0.56757
1B -> 6B 0.54836
1B -> 7B -0.44593
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5374 eV 85.29 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.56757
1A -> 7A -0.42120
1B -> 6B 0.44593
1B -> 7B 0.54836
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.9483 eV 82.94 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.60276
1A -> 9A 0.36908
1B -> 8B -0.40599
1B -> 9B -0.57855
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.9483 eV 82.94 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.36908
1A -> 9A -0.60276
1B -> 8B 0.57855
1B -> 9B -0.40599
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.3113 eV 80.98 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70629
1B -> 5B -0.70629
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.1265 eV 76.88 nm f=0.8316 <S**2>=0.000
1A -> 6A -0.68987
1A -> 7A 0.15517
1B -> 6B 0.12446
1B -> 7B -0.69606
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1265 eV 76.88 nm f=0.8316 <S**2>=0.000
1A -> 6A 0.15517
1A -> 7A 0.68987
1B -> 6B 0.69606
1B -> 7B 0.12446
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.3321 eV 75.91 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.35102
1A -> 9A -0.61382
1B -> 8B -0.59071
1B -> 9B 0.38866
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:05:43 2021, MaxMem= 33554432 cpu: 4.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 59 6.519555
Leave Link 108 at Tue Feb 23 10:05:43 2021, 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 Tue Feb 23 10:05:43 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:05:44 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:05:44 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:05:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:05:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.725021786882655
Leave Link 401 at Tue Feb 23 10:05:44 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14337893.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.893303731225658
DIIS: error= 1.53D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.893303731225658 IErMin= 1 ErrMin= 1.53D-04
ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.29D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.277 Goal= None Shift= 0.000
Gap= 1.277 Goal= None Shift= 0.000
RMSDP=2.15D-05 MaxDP=4.70D-04 OVMax= 6.94D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.893304375473366 Delta-E= -0.000000644248 Rises=F Damp=F
DIIS: error= 9.90D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.893304375473366 IErMin= 2 ErrMin= 9.90D-06
ErrMax= 9.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 1.29D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.468D-01 0.105D+01
Coeff: -0.468D-01 0.105D+01
Gap= 0.114 Goal= None Shift= 0.000
Gap= 0.114 Goal= None Shift= 0.000
RMSDP=2.88D-06 MaxDP=6.05D-05 DE=-6.44D-07 OVMax= 6.33D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.893301335216801 Delta-E= 0.000003040257 Rises=F Damp=F
DIIS: error= 1.04D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.893301335216801 IErMin= 1 ErrMin= 1.04D-04
ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-07 BMatP= 3.59D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.114 Goal= None Shift= 0.000
Gap= 0.114 Goal= None Shift= 0.000
RMSDP=2.88D-06 MaxDP=6.05D-05 DE= 3.04D-06 OVMax= 8.53D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.893301375373974 Delta-E= -0.000000040157 Rises=F Damp=F
DIIS: error= 3.42D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.893301375373974 IErMin= 2 ErrMin= 3.42D-06
ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-10 BMatP= 3.59D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.384D-01 0.104D+01
Coeff: -0.384D-01 0.104D+01
Gap= 0.114 Goal= None Shift= 0.000
Gap= 0.114 Goal= None Shift= 0.000
RMSDP=9.37D-07 MaxDP=1.26D-05 DE=-4.02D-08 OVMax= 7.36D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.893301375527548 Delta-E= -0.000000000154 Rises=F Damp=F
DIIS: error= 1.28D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.893301375527548 IErMin= 3 ErrMin= 1.28D-07
ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 7.00D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.260D-02-0.789D-01 0.108D+01
Coeff: 0.260D-02-0.789D-01 0.108D+01
Gap= 0.114 Goal= None Shift= 0.000
Gap= 0.114 Goal= None Shift= 0.000
RMSDP=4.36D-08 MaxDP=5.50D-07 DE=-1.54D-10 OVMax= 6.02D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.893301375528301 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 9.97D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.893301375528301 IErMin= 4 ErrMin= 9.97D-09
ErrMax= 9.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-15 BMatP= 1.40D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.202D-03 0.650D-02-0.108D+00 0.110D+01
Coeff: -0.202D-03 0.650D-02-0.108D+00 0.110D+01
Gap= 0.114 Goal= None Shift= 0.000
Gap= 0.114 Goal= None Shift= 0.000
RMSDP=1.99D-09 MaxDP=3.42D-08 DE=-7.53D-13 OVMax= 8.60D-08
SCF Done: E(UCAM-B3LYP) = -0.893301375528 A.U. after 6 cycles
NFock= 6 Conv=0.20D-08 -V/T= 2.1402
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.834609484625D-01 PE=-2.093861342619D+00 EE= 2.637143204864D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:05:45 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12373397D+02
**** Warning!!: The largest beta MO coefficient is 0.12373397D+02
Leave Link 801 at Tue Feb 23 10:05:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 10 was old state 11
New state 11 was old state 10
Excitation Energies [eV] at current iteration:
Root 1 : -2.985790055827565
Root 2 : 6.726664041123781
Root 3 : 9.225631197928104
Root 4 : 10.652274444835910
Root 5 : 11.098124913142450
Root 6 : 12.645580465997450
Root 7 : 13.731600897104710
Root 8 : 14.545899478783160
Root 9 : 14.545899478783380
Root 10 : 14.910655838680880
Root 11 : 14.910655843675550
Root 12 : 15.402456746161760
Root 13 : 16.130880458322740
Root 14 : 16.130880458328450
Root 15 : 16.297867226063160
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001894159362126
Root 5 has converged.
Root 6 not converged, maximum delta is 0.004070864337342
Root 7 not converged, maximum delta is 0.001063927077611
Root 8 not converged, maximum delta is 0.033405471435725
Root 9 not converged, maximum delta is 0.033405471435734
Root 10 not converged, maximum delta is 0.137321729778163
Root 11 not converged, maximum delta is 0.137326970771131
Root 12 not converged, maximum delta is 0.003637641322751
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.985840406975925 Change is -0.000050351148359
Root 2 : 6.726552828791070 Change is -0.000111212332711
Root 3 : 9.225586479376762 Change is -0.000044718551343
Root 4 : 10.652009603894080 Change is -0.000264840941830
Root 5 : 11.098006193750430 Change is -0.000118719392020
Root 6 : 12.645064847705420 Change is -0.000515618292031
Root 7 : 13.731159269189050 Change is -0.000441627915659
Root 8 : 14.545801564155900 Change is -0.000097914627260
Root 9 : 14.545801564156130 Change is -0.000097914627248
Root 10 : 14.910519317236400 Change is -0.000136521444479
Root 11 : 14.910519317307340 Change is -0.000136526368208
Root 12 : 15.401767955184540 Change is -0.000688790977220
Root 13 : 16.130830005637500 Change is -0.000050452685243
Root 14 : 16.130830005643150 Change is -0.000050452685291
Root 15 : 16.297801065231120 Change is -0.000066160832047
Iteration 3 Dimension 38 NMult 30 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001123295434664
Root 7 not converged, maximum delta is 0.002682740742072
Root 8 not converged, maximum delta is 0.265131130111546
Root 9 not converged, maximum delta is 0.265131130111547
Root 10 not converged, maximum delta is 0.020339145178589
Root 11 not converged, maximum delta is 0.020339668069892
Root 12 has converged.
Root 13 not converged, maximum delta is 0.002672453660915
Root 14 not converged, maximum delta is 0.002672453660920
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.985840435977658 Change is -0.000000029001733
Root 2 : 6.726552661897083 Change is -0.000000166893988
Root 3 : 9.225586473152083 Change is -0.000000006224680
Root 4 : 10.651997918560940 Change is -0.000011685333147
Root 5 : 11.098006176900490 Change is -0.000000016849942
Root 6 : 12.645042603993320 Change is -0.000022243712103
Root 7 : 13.730806343676270 Change is -0.000352925512774
Root 8 : 14.545801417032950 Change is -0.000000147122949
Root 9 : 14.545801417033100 Change is -0.000000147123033
Root 10 : 14.910519196947270 Change is -0.000000120289124
Root 11 : 14.910519196960940 Change is -0.000000120346403
Root 12 : 15.401767182394550 Change is -0.000000772789988
Root 13 : 16.130830003846600 Change is -0.000000001790891
Root 14 : 16.130830003852270 Change is -0.000000001790885
Root 15 : 16.297801064429630 Change is -0.000000000801490
Iteration 4 Dimension 42 NMult 38 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.113153114079642
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.113153114079641
Root 10 not converged, maximum delta is 0.001357513993883
Root 11 not converged, maximum delta is 0.001357509425011
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.985840435977660 Change is -0.000000000000003
Root 2 : 6.726552656750060 Change is -0.000000005147022
Root 3 : 9.225586437836892 Change is -0.000000035315190
Root 4 : 10.651997918560890 Change is -0.000000000000048
Root 5 : 11.098006176900450 Change is -0.000000000000036
Root 6 : 12.645042521122700 Change is -0.000000082870622
Root 7 : 13.730748542626050 Change is -0.000057801050227
Root 8 : 14.545801417032250 Change is -0.000000000000852
Root 9 : 14.545801417032250 Change is -0.000000000000701
Root 10 : 14.910519196947300 Change is 0.000000000000030
Root 11 : 14.910519196960920 Change is -0.000000000000012
Root 12 : 15.401767182394530 Change is -0.000000000000012
Root 13 : 16.130829953601570 Change is -0.000000050245037
Root 14 : 16.130829953607300 Change is -0.000000050244976
Root 15 : 16.297801064429570 Change is -0.000000000000054
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.4541 19.8391 3.2694
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.9529 0.9079 0.2813
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -1.2862 0.6695 0.0000 2.1025 0.8309
14 0.6695 1.2862 0.0000 2.1025 0.8309
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1071 0.0115 0.0309
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1922 0.0369 0.0530
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.5420 -0.2821 0.0000 0.3733 0.4199
14 -0.2821 -0.5420 0.0000 0.3733 0.4199
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.9196 1.7668 0.0000
14 1.7668 -0.9196 0.0000
15 -0.3198 -1.8920 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6982 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.6910 -0.6910 0.2804 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2532 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 -0.2351 -0.2351 -3.8592 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 1.7668 -0.9196
14 0.0000 0.0000 0.0000 0.0000 -0.9196 -1.7668
15 0.0000 0.0000 0.0000 0.0000 -2.0065 0.3391
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0003 0.0001 90.00
14 0.0000 0.0000 -0.0003 -0.0001 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 836.4223 -836.4219 0.0000 0.0001
14 -836.4226 836.4221 0.0000 -0.0002
15 0.0004 -0.0004 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4770 0.4770 0.3180
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1832 -0.1832 -0.1221
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.6971 -0.1889 0.0000 0.8860 0.5907
14 -0.1889 -0.6971 0.0000 0.8860 0.5907
15 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: 3.000-?Sym -2.9858 eV -415.24 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70328
1B -> 2B -0.70328
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00302899729
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7266 eV 184.32 nm f=3.2694 <S**2>=0.000
1A -> 2A 0.66311
1A -> 4A -0.23949
1B -> 2B 0.66311
1B -> 4B -0.23949
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.2256 eV 134.39 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70475
1B -> 3B -0.70475
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6520 eV 116.40 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70231
1B -> 4B -0.70231
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.0980 eV 111.72 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70625
1B -> 3B 0.70625
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6450 eV 98.05 nm f=0.2813 <S**2>=0.000
1A -> 2A 0.23548
1A -> 4A 0.66440
1B -> 2B 0.23548
1B -> 4B 0.66440
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7307 eV 90.30 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70549
1B -> 5B 0.70549
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5458 eV 85.24 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70333
1B -> 6B -0.70333
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5458 eV 85.24 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70333
1B -> 7B 0.70333
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.9105 eV 83.15 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.64621
1A -> 9A -0.28627
1B -> 8B 0.64621
1B -> 9B 0.28627
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.9105 eV 83.15 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.28627
1A -> 9A -0.64621
1B -> 8B -0.28627
1B -> 9B 0.64622
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.4018 eV 80.50 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70636
1B -> 5B -0.70636
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.1308 eV 76.86 nm f=0.8309 <S**2>=0.000
1A -> 6A -0.70694
1B -> 6B -0.70694
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1308 eV 76.86 nm f=0.8309 <S**2>=0.000
1A -> 7A 0.70694
1B -> 7B 0.70694
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.2978 eV 76.07 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.63002
1A -> 9A -0.32103
1B -> 8B 0.63002
1B -> 9B -0.32103
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:05:50 2021, MaxMem= 33554432 cpu: 4.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 60 6.614041
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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 3.500000( 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
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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 0.1511934882 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.79D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:05:50 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:05:50 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.724086879438549
Leave Link 401 at Tue Feb 23 10:05:51 2021, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14337893.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.891717114244851
DIIS: error= 1.41D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.891717114244851 IErMin= 1 ErrMin= 1.41D-04
ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.06D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.274 Goal= None Shift= 0.000
Gap= 1.274 Goal= None Shift= 0.000
RMSDP=1.95D-05 MaxDP=4.50D-04 OVMax= 6.60D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.891717687705761 Delta-E= -0.000000573461 Rises=F Damp=F
DIIS: error= 9.14D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.891717687705761 IErMin= 2 ErrMin= 9.14D-06
ErrMax= 9.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-09 BMatP= 1.06D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.482D-01 0.105D+01
Coeff: -0.482D-01 0.105D+01
Gap= 0.112 Goal= None Shift= 0.000
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=2.74D-06 MaxDP=5.77D-05 DE=-5.73D-07 OVMax= 6.05D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.891716542614560 Delta-E= 0.000001145091 Rises=F Damp=F
DIIS: error= 8.14D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.891716542614560 IErMin= 1 ErrMin= 8.14D-05
ErrMax= 8.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 2.58D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.112 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 302278 trying DSYEV.
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=2.74D-06 MaxDP=5.77D-05 DE= 1.15D-06 OVMax= 6.95D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.891716570488887 Delta-E= -0.000000027874 Rises=F Damp=F
DIIS: error= 3.09D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.891716570488887 IErMin= 2 ErrMin= 3.09D-06
ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 2.58D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.382D-01 0.104D+01
Coeff: -0.382D-01 0.104D+01
Gap= 0.112 Goal= None Shift= 0.000
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=7.61D-07 MaxDP=1.10D-05 DE=-2.79D-08 OVMax= 2.21D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.891716570273530 Delta-E= 0.000000000215 Rises=F Damp=F
DIIS: error= 4.79D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.891716570488887 IErMin= 2 ErrMin= 3.09D-06
ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-10 BMatP= 5.23D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.256D-01 0.687D+00 0.339D+00
Coeff: -0.256D-01 0.687D+00 0.339D+00
Gap= 0.112 Goal= None Shift= 0.000
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=2.28D-07 MaxDP=4.95D-06 DE= 2.15D-10 OVMax= 2.88D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.891716570457955 Delta-E= -0.000000000184 Rises=F Damp=F
DIIS: error= 3.23D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.891716570488887 IErMin= 2 ErrMin= 3.09D-06
ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 4.34D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.192D-02-0.592D-01 0.417D+00 0.641D+00
Coeff: 0.192D-02-0.592D-01 0.417D+00 0.641D+00
Gap= 0.112 Goal= None Shift= 0.000
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=9.45D-08 MaxDP=2.14D-06 DE=-1.84D-10 OVMax= 1.16D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.891716570610518 Delta-E= -0.000000000153 Rises=F Damp=F
DIIS: error= 6.34D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.891716570610518 IErMin= 5 ErrMin= 6.34D-09
ErrMax= 6.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-15 BMatP= 1.96D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.155D-03 0.506D-02-0.430D-01-0.654D-01 0.110D+01
Coeff: -0.155D-03 0.506D-02-0.430D-01-0.654D-01 0.110D+01
Gap= 0.112 Goal= None Shift= 0.000
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=1.22D-09 MaxDP=1.59D-08 DE=-1.53D-10 OVMax= 2.27D-08
SCF Done: E(UCAM-B3LYP) = -0.891716570611 A.U. after 7 cycles
NFock= 7 Conv=0.12D-08 -V/T= 2.1354
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.853509467874D-01 PE=-2.090286977482D+00 EE= 2.620259719159D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12367702D+02
**** Warning!!: The largest beta MO coefficient is 0.12367702D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 8 was old state 9
New state 9 was old state 8
New state 10 was old state 11
New state 11 was old state 10
Excitation Energies [eV] at current iteration:
Root 1 : -3.027407530514294
Root 2 : 6.726292385876953
Root 3 : 9.186598770128253
Root 4 : 10.639782488695340
Root 5 : 11.050450859640970
Root 6 : 12.647990576387670
Root 7 : 13.819638390258270
Root 8 : 14.552546122729200
Root 9 : 14.552546122730500
Root 10 : 14.875753286425500
Root 11 : 14.875753287085310
Root 12 : 15.487867176200000
Root 13 : 16.133764947521860
Root 14 : 16.133764947529830
Root 15 : 16.266460308637970
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001514705421131
Root 5 has converged.
Root 6 not converged, maximum delta is 0.003638409729014
Root 7 not converged, maximum delta is 0.002754390877474
Root 8 not converged, maximum delta is 0.071649093341216
Root 9 not converged, maximum delta is 0.071649093341218
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.009368907356673
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.009368954992470
Root 12 not converged, maximum delta is 0.003359461885381
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.027429123549510 Change is -0.000021593035216
Root 2 : 6.726178456075882 Change is -0.000113929801072
Root 3 : 9.186545755356450 Change is -0.000053014771803
Root 4 : 10.639566623366830 Change is -0.000215865328510
Root 5 : 11.050340708783910 Change is -0.000110150857063
Root 6 : 12.647547099369470 Change is -0.000443477018201
Root 7 : 13.818907040789680 Change is -0.000731349468589
Root 8 : 14.552451332619740 Change is -0.000094790109468
Root 9 : 14.552451332620930 Change is -0.000094790109571
Root 10 : 14.875658771945640 Change is -0.000094515139668
Root 11 : 14.875658771956450 Change is -0.000094514469045
Root 12 : 15.487240686260830 Change is -0.000626489939173
Root 13 : 16.133744825390810 Change is -0.000020122131057
Root 14 : 16.133744825398700 Change is -0.000020122131129
Root 15 : 16.266423498580720 Change is -0.000036810057256
Iteration 3 Dimension 38 NMult 30 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001127174492649
Root 7 has converged.
Root 8 not converged, maximum delta is 0.077486083899651
Root 9 not converged, maximum delta is 0.077486083899649
Root 10 not converged, maximum delta is 0.289531437925430
Root 11 not converged, maximum delta is 0.289531740369224
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.027429146044389 Change is -0.000000022494879
Root 2 : 6.726178216787498 Change is -0.000000239288383
Root 3 : 9.186545700617970 Change is -0.000000054738480
Root 4 : 10.639558167438980 Change is -0.000008455927854
Root 5 : 11.050340689717340 Change is -0.000000019066568
Root 6 : 12.647526611652590 Change is -0.000020487716881
Root 7 : 13.818858863861520 Change is -0.000048176928166
Root 8 : 14.552451200934520 Change is -0.000000131685218
Root 9 : 14.552451200935800 Change is -0.000000131685133
Root 10 : 14.875658698853390 Change is -0.000000073092251
Root 11 : 14.875658698859120 Change is -0.000000073097332
Root 12 : 15.487239979621600 Change is -0.000000706639227
Root 13 : 16.133744825390790 Change is -0.000000000000018
Root 14 : 16.133744825398750 Change is 0.000000000000042
Root 15 : 16.266423498492700 Change is -0.000000000088016
Iteration 4 Dimension 39 NMult 38 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.152054799133312
Root 9 not converged, maximum delta is 0.152054799133309
Root 10 not converged, maximum delta is 0.002277870354527
Root 11 not converged, maximum delta is 0.002277869726325
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.027429146044368 Change is 0.000000000000021
Root 2 : 6.726178213204176 Change is -0.000000003583322
Root 3 : 9.186545700617970 Change is 0.000000000000000
Root 4 : 10.639558167438990 Change is 0.000000000000012
Root 5 : 11.050340689717330 Change is -0.000000000000018
Root 6 : 12.647526535929700 Change is -0.000000075722890
Root 7 : 13.818858863861520 Change is 0.000000000000006
Root 8 : 14.552451200934570 Change is 0.000000000000054
Root 9 : 14.552451200935740 Change is -0.000000000000060
Root 10 : 14.875658698853400 Change is 0.000000000000006
Root 11 : 14.875658698859100 Change is -0.000000000000024
Root 12 : 15.487239979621680 Change is 0.000000000000073
Root 13 : 16.133744825390790 Change is -0.000000000000006
Root 14 : 16.133744825398790 Change is 0.000000000000042
Root 15 : 16.266423498492710 Change is 0.000000000000006
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.5096 20.3368 3.3513
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.9829 0.9661 0.2993
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -1.1817 0.8390 0.0000 2.1004 0.8302
14 0.8390 1.1817 0.0000 2.1004 0.8302
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1023 0.0105 0.0282
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1931 0.0373 0.0535
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.4983 -0.3538 0.0000 0.3735 0.4199
14 -0.3538 -0.4983 0.0000 0.3735 0.4199
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 1.1700 1.6479 0.0000
14 1.6479 -1.1700 0.0000
15 -0.3252 -1.9240 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6769 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.6891 -0.6891 0.2776 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2770 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 -0.2293 -0.2293 -3.9295 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 1.6479 -1.1700
14 0.0000 0.0000 0.0000 0.0000 -1.1700 -1.6479
15 0.0000 0.0000 0.0000 0.0000 -2.0316 0.3434
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 977.7433 -977.7433 0.0000 0.0000
14 -977.7433 977.7433 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4615 0.4615 0.3077
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1898 -0.1898 -0.1265
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.5888 -0.2969 0.0000 0.8857 0.5905
14 -0.2969 -0.5888 0.0000 0.8857 0.5905
15 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: 3.000-?Sym -3.0274 eV -409.54 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70331
1B -> 2B -0.70331
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00297254942
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7262 eV 184.33 nm f=3.3513 <S**2>=0.000
1A -> 2A 0.66233
1A -> 4A -0.24138
1B -> 2B 0.66233
1B -> 4B -0.24138
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.1865 eV 134.96 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70497
1B -> 3B -0.70497
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6396 eV 116.53 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70237
1B -> 4B -0.70237
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.0503 eV 112.20 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70631
1B -> 3B 0.70631
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6475 eV 98.03 nm f=0.2993 <S**2>=0.000
1A -> 2A 0.23710
1A -> 4A 0.66365
1B -> 2B 0.23710
1B -> 4B 0.66365
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8189 eV 89.72 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70570
1B -> 5B 0.70570
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5525 eV 85.20 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.67775
1A -> 7A 0.20049
1B -> 6B 0.67775
1B -> 7B -0.20049
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5525 eV 85.20 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.20049
1A -> 7A -0.67775
1B -> 6B 0.20049
1B -> 7B 0.67775
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.8757 eV 83.35 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.68987
1A -> 9A 0.15368
1B -> 8B -0.68987
1B -> 9B -0.15368
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.8757 eV 83.35 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.15368
1A -> 9A 0.68987
1B -> 8B 0.15368
1B -> 9B -0.68987
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.4872 eV 80.06 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70642
1B -> 5B -0.70642
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.1337 eV 76.85 nm f=0.8302 <S**2>=0.000
1A -> 6A 0.48827
1A -> 7A -0.51145
1B -> 6B 0.48827
1B -> 7B -0.51145
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1337 eV 76.85 nm f=0.8302 <S**2>=0.000
1A -> 6A 0.51145
1A -> 7A 0.48827
1B -> 6B 0.51145
1B -> 7B 0.48827
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.2664 eV 76.22 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.41962
1A -> 9A 0.56913
1B -> 8B -0.41963
1B -> 9B 0.56913
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:05:57 2021, MaxMem= 33554432 cpu: 4.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 61 6.708528
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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 3.550000( 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 Tue Feb 23 10:05:57 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:05:57 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:05:57 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:05:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:05:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.723194835898368
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14337811.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.890196115744245
DIIS: error= 1.30D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.890196115744245 IErMin= 1 ErrMin= 1.30D-04
ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-07 BMatP= 8.72D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.270 Goal= None Shift= 0.000
Gap= 1.270 Goal= None Shift= 0.000
RMSDP=1.82D-05 MaxDP=4.30D-04 OVMax= 6.29D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.890196629845187 Delta-E= -0.000000514101 Rises=F Damp=F
DIIS: error= 8.55D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.890196629845187 IErMin= 2 ErrMin= 8.55D-06
ErrMax= 8.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-09 BMatP= 8.72D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.505D-01 0.105D+01
Coeff: -0.505D-01 0.105D+01
Gap= 0.110 Goal= None Shift= 0.000
Gap= 0.110 Goal= None Shift= 0.000
RMSDP=2.62D-06 MaxDP=5.45D-05 DE=-5.14D-07 OVMax= 5.81D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.890197647611306 Delta-E= -0.000001017766 Rises=F Damp=F
DIIS: error= 6.17D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.890197647611306 IErMin= 1 ErrMin= 6.17D-05
ErrMax= 6.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 1.79D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.110 Goal= None Shift= 0.000
Gap= 0.110 Goal= None Shift= 0.000
RMSDP=2.62D-06 MaxDP=5.45D-05 DE=-1.02D-06 OVMax= 5.59D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.890197666785817 Delta-E= -0.000000019175 Rises=F Damp=F
DIIS: error= 2.74D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.890197666785817 IErMin= 2 ErrMin= 2.74D-06
ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 1.79D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.390D-01 0.104D+01
Coeff: -0.390D-01 0.104D+01
Gap= 0.110 Goal= None Shift= 0.000
Gap= 0.110 Goal= None Shift= 0.000
RMSDP=5.78D-07 MaxDP=7.48D-06 DE=-1.92D-08 OVMax= 4.26D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.890197666851345 Delta-E= -0.000000000066 Rises=F Damp=F
DIIS: error= 7.18D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.890197666851345 IErMin= 3 ErrMin= 7.18D-08
ErrMax= 7.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-13 BMatP= 3.50D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.218D-02-0.671D-01 0.106D+01
Coeff: 0.218D-02-0.671D-01 0.106D+01
Gap= 0.110 Goal= None Shift= 0.000
Gap= 0.110 Goal= None Shift= 0.000
RMSDP=2.31D-08 MaxDP=3.10D-07 DE=-6.55D-11 OVMax= 2.99D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.890197666851589 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.72D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.890197666851589 IErMin= 4 ErrMin= 5.72D-09
ErrMax= 5.72D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-15 BMatP= 4.86D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.180D-03 0.587D-02-0.109D+00 0.110D+01
Coeff: -0.180D-03 0.587D-02-0.109D+00 0.110D+01
Gap= 0.110 Goal= None Shift= 0.000
Gap= 0.110 Goal= None Shift= 0.000
RMSDP=1.10D-09 MaxDP=1.47D-08 DE=-2.45D-13 OVMax= 2.03D-08
SCF Done: E(UCAM-B3LYP) = -0.890197666852 A.U. after 6 cycles
NFock= 6 Conv=0.11D-08 -V/T= 2.1308
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.872052160054D-01 PE=-2.086868172045D+00 EE= 2.604012867686D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:05:59 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12362004D+02
**** Warning!!: The largest beta MO coefficient is 0.12362004D+02
Leave Link 801 at Tue Feb 23 10:05:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 10 was old state 11
New state 11 was old state 10
Excitation Energies [eV] at current iteration:
Root 1 : -3.067214173928016
Root 2 : 6.726387807606722
Root 3 : 9.151092538782171
Root 4 : 10.628633476128660
Root 5 : 11.005757664871740
Root 6 : 12.652756823486190
Root 7 : 13.901473127186410
Root 8 : 14.557558979389550
Root 9 : 14.557558979392570
Root 10 : 14.843623880809320
Root 11 : 14.843623880843000
Root 12 : 15.567381658889240
Root 13 : 16.135335167846290
Root 14 : 16.135335167850330
Root 15 : 16.237796754843560
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001143395010180
Root 5 has converged.
Root 6 not converged, maximum delta is 0.003161289296588
Root 7 not converged, maximum delta is 0.002754577040096
Root 8 has converged.
Root 9 has converged.
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.426457202243924
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.426456973161813
Root 12 not converged, maximum delta is 0.003038507469697
Root 13 not converged, maximum delta is 0.002032942640567
Root 14 not converged, maximum delta is 0.002032942640568
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.067236414133877 Change is -0.000022240205861
Root 2 : 6.726270564035194 Change is -0.000117243571528
Root 3 : 9.151026609437862 Change is -0.000065929344310
Root 4 : 10.628459358343670 Change is -0.000174117784990
Root 5 : 11.005654485083770 Change is -0.000103179787965
Root 6 : 12.652384312900590 Change is -0.000372510585598
Root 7 : 13.900800610402840 Change is -0.000672516783568
Root 8 : 14.557466927241690 Change is -0.000092052147856
Root 9 : 14.557466927244730 Change is -0.000092052147832
Root 10 : 14.843525620151750 Change is -0.000098260691253
Root 11 : 14.843525620680550 Change is -0.000098260128766
Root 12 : 15.566824557135770 Change is -0.000557101753472
Root 13 : 16.135316762507320 Change is -0.000018405338967
Root 14 : 16.135316762511350 Change is -0.000018405338985
Root 15 : 16.237754807045150 Change is -0.000041947798410
Iteration 3 Dimension 38 NMult 30 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001109489658283
Root 7 has converged.
Root 8 not converged, maximum delta is 0.006141912789245
Root 9 not converged, maximum delta is 0.006141912789246
Root 10 not converged, maximum delta is 0.184223322357218
Root 11 not converged, maximum delta is 0.184223631454618
Root 12 has converged.
Root 13 not converged, maximum delta is 0.012664495542415
Root 14 not converged, maximum delta is 0.012664495542422
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.067236426621420 Change is -0.000000012487544
Root 2 : 6.726270230085059 Change is -0.000000333950135
Root 3 : 9.151026537380087 Change is -0.000000072057776
Root 4 : 10.628454279537510 Change is -0.000005078806159
Root 5 : 11.005654465870600 Change is -0.000000019213168
Root 6 : 12.652366231730820 Change is -0.000018081169778
Root 7 : 13.900779250533680 Change is -0.000021359869159
Root 8 : 14.557466927241680 Change is -0.000000000000012
Root 9 : 14.557466927244750 Change is 0.000000000000012
Root 10 : 14.843525508117850 Change is -0.000000112033898
Root 11 : 14.843525508120130 Change is -0.000000112560422
Root 12 : 15.566823903876480 Change is -0.000000653259292
Root 13 : 16.135316733928060 Change is -0.000000028579266
Root 14 : 16.135316733932200 Change is -0.000000028579146
Root 15 : 16.237754803369520 Change is -0.000000003675628
Iteration 4 Dimension 41 NMult 38 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.009521284168485
Root 9 not converged, maximum delta is 0.009521284168482
Root 10 not converged, maximum delta is 0.006635912785644
Root 11 not converged, maximum delta is 0.006635917772882
Root 12 has converged.
Root 13 not converged, maximum delta is 0.019201184821836
Root 14 not converged, maximum delta is 0.019201184821843
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.067236426621454 Change is -0.000000000000033
Root 2 : 6.726270227621026 Change is -0.000000002464033
Root 3 : 9.151026537380080 Change is -0.000000000000006
Root 4 : 10.628454279537510 Change is 0.000000000000006
Root 5 : 11.005654465870600 Change is -0.000000000000006
Root 6 : 12.652366163998630 Change is -0.000000067732189
Root 7 : 13.900779250533700 Change is 0.000000000000024
Root 8 : 14.557466816765390 Change is -0.000000110476288
Root 9 : 14.557466816768630 Change is -0.000000110476119
Root 10 : 14.843525508117880 Change is 0.000000000000024
Root 11 : 14.843525508120110 Change is -0.000000000000024
Root 12 : 15.566823903876500 Change is 0.000000000000024
Root 13 : 16.135316733927980 Change is -0.000000000000079
Root 14 : 16.135316733932040 Change is -0.000000000000157
Root 15 : 16.237754803369510 Change is -0.000000000000012
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.5648 20.8375 3.4338
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 1.0142 1.0287 0.3189
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.9971 1.0508 0.0000 2.0985 0.8295
14 1.0508 0.9971 0.0000 2.0985 0.8295
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0977 0.0095 0.0257
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1936 0.0375 0.0537
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.4207 -0.4434 0.0000 0.3736 0.4201
14 -0.4434 -0.4207 0.0000 0.3736 0.4201
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 1.4873 1.4112 0.0000
14 1.4112 -1.4873 0.0000
15 -0.3305 -1.9559 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6553 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.6878 -0.6878 0.2713 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2985 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 -0.2231 -0.2231 -3.9995 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 1.4112 -1.4873
14 0.0000 0.0000 0.0000 0.0000 -1.4873 -1.4112
15 0.0000 0.0000 0.0000 0.0000 -2.0570 0.3476
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 -0.0001 0.0000 90.00
14 0.0000 0.0000 0.0001 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 1048.7044 -1048.7045 0.0000 0.0000
14 -1048.7044 1048.7045 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4459 0.4459 0.2973
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1963 -0.1963 -0.1309
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.4195 -0.4659 0.0000 0.8854 0.5903
14 -0.4659 -0.4195 0.0000 0.8854 0.5903
15 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: 3.000-?Sym -3.0672 eV -404.22 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70334
1B -> 2B -0.70334
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00291653636
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7263 eV 184.33 nm f=3.4338 <S**2>=0.000
1A -> 2A 0.66155
1A -> 4A -0.24329
1B -> 2B 0.66155
1B -> 4B -0.24329
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.1510 eV 135.49 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70515
1B -> 3B -0.70515
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6285 eV 116.65 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70242
1B -> 4B -0.70242
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.0057 eV 112.65 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70636
1B -> 3B 0.70636
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6524 eV 97.99 nm f=0.3189 <S**2>=0.000
1A -> 2A 0.23875
1A -> 4A 0.66288
1B -> 2B 0.23875
1B -> 4B 0.66288
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9008 eV 89.19 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70586
1B -> 5B 0.70586
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5575 eV 85.17 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70311
1B -> 7B 0.70311
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5575 eV 85.17 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70311
1B -> 6B 0.70311
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.8435 eV 83.53 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.39284
1A -> 9A 0.58756
1B -> 8B 0.39283
1B -> 9B -0.58756
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.8435 eV 83.53 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.58756
1A -> 9A 0.39284
1B -> 8B -0.58756
1B -> 9B -0.39283
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.5668 eV 79.65 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70648
1B -> 5B -0.70648
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.1353 eV 76.84 nm f=0.8295 <S**2>=0.000
1A -> 6A -0.44165
1A -> 7A 0.55221
1B -> 6B -0.44166
1B -> 7B 0.55221
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1353 eV 76.84 nm f=0.8295 <S**2>=0.000
1A -> 6A 0.55221
1A -> 7A 0.44165
1B -> 6B 0.55221
1B -> 7B 0.44166
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.2378 eV 76.36 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.69970
1A -> 9A -0.10201
1B -> 8B -0.69970
1B -> 9B -0.10201
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:06:03 2021, MaxMem= 33554432 cpu: 4.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 62 6.803014
Leave Link 108 at Tue Feb 23 10:06:03 2021, 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
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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 0.1469936691 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.79D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:06:04 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:06:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:06:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.722345288579082
Leave Link 401 at Tue Feb 23 10:06:04 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14337783.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.888738301412622
DIIS: error= 1.18D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.888738301412622 IErMin= 1 ErrMin= 1.18D-04
ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-07 BMatP= 7.46D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.268 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 302278 trying DSYEV.
Gap= 1.268 Goal= None Shift= 0.000
RMSDP=1.73D-05 MaxDP=4.08D-04 OVMax= 5.97D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.888738765103079 Delta-E= -0.000000463690 Rises=F Damp=F
DIIS: error= 8.12D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.888738765103079 IErMin= 2 ErrMin= 8.12D-06
ErrMax= 8.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-09 BMatP= 7.46D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.535D-01 0.105D+01
Coeff: -0.535D-01 0.105D+01
Gap= 0.108 Goal= None Shift= 0.000
Gap= 0.108 Goal= None Shift= 0.000
RMSDP=2.51D-06 MaxDP=5.15D-05 DE=-4.64D-07 OVMax= 5.59D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.888741658837448 Delta-E= -0.000002893734 Rises=F Damp=F
DIIS: error= 5.00D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.888741658837448 IErMin= 1 ErrMin= 5.00D-05
ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.37D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.108 Goal= None Shift= 0.000
Gap= 0.108 Goal= None Shift= 0.000
RMSDP=2.51D-06 MaxDP=5.15D-05 DE=-2.89D-06 OVMax= 4.71D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.888741673378050 Delta-E= -0.000000014541 Rises=F Damp=F
DIIS: error= 2.45D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.888741673378050 IErMin= 2 ErrMin= 2.45D-06
ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 1.37D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.395D-01 0.104D+01
Coeff: -0.395D-01 0.104D+01
Gap= 0.108 Goal= None Shift= 0.000
Gap= 0.108 Goal= None Shift= 0.000
RMSDP=4.60D-07 MaxDP=5.89D-06 DE=-1.45D-08 OVMax= 3.56D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.888741673421216 Delta-E= -0.000000000043 Rises=F Damp=F
DIIS: error= 3.55D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.888741673421216 IErMin= 3 ErrMin= 3.55D-07
ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 2.66D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.611D-04-0.100D-01 0.101D+01
Coeff: 0.611D-04-0.100D-01 0.101D+01
Gap= 0.108 Goal= None Shift= 0.000
Gap= 0.108 Goal= None Shift= 0.000
RMSDP=5.44D-08 MaxDP=1.24D-06 DE=-4.32D-11 OVMax= 6.61D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.888741673390553 Delta-E= 0.000000000031 Rises=F Damp=F
DIIS: error= 1.50D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.888741673421216 IErMin= 3 ErrMin= 3.55D-07
ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 2.64D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.159D-02-0.488D-01 0.844D+00 0.203D+00
Coeff: 0.159D-02-0.488D-01 0.844D+00 0.203D+00
Gap= 0.108 Goal= None Shift= 0.000
Gap= 0.108 Goal= None Shift= 0.000
RMSDP=4.25D-08 MaxDP=9.25D-07 DE= 3.07D-11 OVMax= 5.36D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.888741673423166 Delta-E= -0.000000000033 Rises=F Damp=F
DIIS: error= 4.44D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.888741673423166 IErMin= 5 ErrMin= 4.44D-09
ErrMax= 4.44D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-16 BMatP= 2.64D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.130D-03 0.421D-02-0.828D-01-0.166D-01 0.110D+01
Coeff: -0.130D-03 0.421D-02-0.828D-01-0.166D-01 0.110D+01
Gap= 0.108 Goal= None Shift= 0.000
Gap= 0.108 Goal= None Shift= 0.000
RMSDP=6.03D-10 MaxDP=8.98D-09 DE=-3.26D-11 OVMax= 1.88D-08
SCF Done: E(UCAM-B3LYP) = -0.888741673423 A.U. after 7 cycles
NFock= 7 Conv=0.60D-09 -V/T= 2.1264
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.890217096385D-01 PE=-2.083594325278D+00 EE= 2.588372731634D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:06:06 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12356512D+02
**** Warning!!: The largest beta MO coefficient is 0.12356512D+02
Leave Link 801 at Tue Feb 23 10:06:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -3.105336923316726
Root 2 : 6.726890261091516
Root 3 : 9.119018254334664
Root 4 : 10.618728314224930
Root 5 : 10.964123382403130
Root 6 : 12.659819582381570
Root 7 : 13.976716328946610
Root 8 : 14.561093743543410
Root 9 : 14.561093743545670
Root 10 : 14.814053996692560
Root 11 : 14.814053998950300
Root 12 : 15.640420561275660
Root 13 : 16.135708902222550
Root 14 : 16.135708902229610
Root 15 : 16.211635637717930
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.002654056670891
Root 7 not converged, maximum delta is 0.002518481189329
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.073336308609926
Root 11 not converged, maximum delta is 0.073329642762335
Root 12 not converged, maximum delta is 0.002691449093738
Root 13 not converged, maximum delta is 0.002101784679868
Root 14 not converged, maximum delta is 0.002101784679866
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.105361355462736 Change is -0.000024432146010
Root 2 : 6.726769305296394 Change is -0.000120955795122
Root 3 : 9.118935771583288 Change is -0.000082482751375
Root 4 : 10.618590134590270 Change is -0.000138179634671
Root 5 : 10.964025731631780 Change is -0.000097650771350
Root 6 : 12.659513579782620 Change is -0.000306002598951
Root 7 : 13.976114238724960 Change is -0.000602090221656
Root 8 : 14.560988343151370 Change is -0.000105400392047
Root 9 : 14.560988343153680 Change is -0.000105400391986
Root 10 : 14.813928107573400 Change is -0.000125889119155
Root 11 : 14.813928111705400 Change is -0.000125887244895
Root 12 : 15.639935938376810 Change is -0.000484622898857
Root 13 : 16.135661385598220 Change is -0.000047516624323
Root 14 : 16.135661385605310 Change is -0.000047516624305
Root 15 : 16.211603839386020 Change is -0.000031798331906
Iteration 3 Dimension 37 NMult 30 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001064210543144
Root 7 has converged.
Root 8 not converged, maximum delta is 0.014665762203589
Root 9 not converged, maximum delta is 0.014665762203574
Root 10 not converged, maximum delta is 0.296937104976557
Root 11 not converged, maximum delta is 0.296938857897190
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.105361355462727 Change is 0.000000000000009
Root 2 : 6.726768848555677 Change is -0.000000456740717
Root 3 : 9.118935701588263 Change is -0.000000069995025
Root 4 : 10.618590134590290 Change is 0.000000000000024
Root 5 : 10.964025712900550 Change is -0.000000018731235
Root 6 : 12.659498467376640 Change is -0.000015112405976
Root 7 : 13.976101346196050 Change is -0.000012892528909
Root 8 : 14.560988342829180 Change is -0.000000000322185
Root 9 : 14.560988342831480 Change is -0.000000000322197
Root 10 : 14.813928002553650 Change is -0.000000105019745
Root 11 : 14.813928002584690 Change is -0.000000109120710
Root 12 : 15.639935340361530 Change is -0.000000598015272
Root 13 : 16.135661331902430 Change is -0.000000053695794
Root 14 : 16.135661331909510 Change is -0.000000053695800
Root 15 : 16.211603837503200 Change is -0.000000001882822
Iteration 4 Dimension 40 NMult 37 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.012635108171395
Root 9 not converged, maximum delta is 0.012635108171391
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.003069311307003
Root 14 not converged, maximum delta is 0.003069311307005
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.105361355462693 Change is 0.000000000000033
Root 2 : 6.726768846707694 Change is -0.000000001847983
Root 3 : 9.118935701588233 Change is -0.000000000000030
Root 4 : 10.618590134590250 Change is -0.000000000000042
Root 5 : 10.964025712900530 Change is -0.000000000000018
Root 6 : 12.659498408359350 Change is -0.000000059017295
Root 7 : 13.976101346196040 Change is -0.000000000000012
Root 8 : 14.560988238601150 Change is -0.000000104228032
Root 9 : 14.560988238603360 Change is -0.000000104228122
Root 10 : 14.813928002553700 Change is 0.000000000000042
Root 11 : 14.813928002584690 Change is 0.000000000000000
Root 12 : 15.639935340361490 Change is -0.000000000000042
Root 13 : 16.135661331899950 Change is -0.000000000002483
Root 14 : 16.135661331907030 Change is -0.000000000002477
Root 15 : 16.211603837503150 Change is -0.000000000000048
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.6196 21.3409 3.5170
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 1.0471 1.0964 0.3401
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.3410 1.4073 0.0000 2.0967 0.8288
14 1.4073 0.3410 0.0000 2.0967 0.8288
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0931 0.0087 0.0234
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1936 0.0375 0.0537
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.1440 -0.5942 0.0000 0.3738 0.4202
14 -0.5942 -0.1440 0.0000 0.3738 0.4202
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 2.0210 0.4897 0.0000
14 0.4897 -2.0210 0.0000
15 -0.3359 -1.9878 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6336 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.6869 -0.6869 0.2618 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3174 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 -0.2165 -0.2165 -4.0691 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.4897 -2.0210
14 0.0000 0.0000 0.0000 0.0000 -2.0210 -0.4897
15 0.0000 0.0000 0.0000 0.0000 -2.0827 0.3520
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 487.3203 -487.3203 0.0000 0.0000
14 -487.3203 487.3203 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4302 0.4302 0.2868
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2028 -0.2028 -0.1352
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.0491 -0.8361 0.0000 0.8852 0.5902
14 -0.8361 -0.0491 0.0000 0.8852 0.5902
15 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: 3.000-?Sym -3.1054 eV -399.26 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70336
1B -> 2B -0.70336
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00286160835
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7268 eV 184.31 nm f=3.5170 <S**2>=0.000
1A -> 2A 0.66075
1A -> 4A -0.24522
1B -> 2B 0.66075
1B -> 4B -0.24522
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.1189 eV 135.96 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70530
1B -> 3B -0.70530
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6186 eV 116.76 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70247
1B -> 4B -0.70247
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.9640 eV 113.08 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70641
1B -> 3B 0.70641
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6595 eV 97.94 nm f=0.3401 <S**2>=0.000
1A -> 2A 0.24043
1A -> 4A 0.66209
1B -> 2B 0.24043
1B -> 4B 0.66209
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9761 eV 88.71 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70600
1B -> 5B 0.70600
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5610 eV 85.15 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.59681
1A -> 7A -0.37863
1B -> 6B 0.63932
1B -> 7B -0.30136
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5610 eV 85.15 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.37863
1A -> 7A -0.59681
1B -> 6B 0.30136
1B -> 7B 0.63932
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.8139 eV 83.69 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.63516
1A -> 9A 0.31003
1B -> 8B 0.15991
1B -> 9B -0.68846
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.8139 eV 83.69 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.31003
1A -> 9A 0.63516
1B -> 8B -0.68846
1B -> 9B -0.15991
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.6399 eV 79.27 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70653
1B -> 5B -0.70653
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.1357 eV 76.84 nm f=0.8288 <S**2>=0.000
1A -> 6A 0.69233
1A -> 7A 0.14380
1B -> 6B 0.49212
1B -> 7B -0.50775
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1357 eV 76.84 nm f=0.8288 <S**2>=0.000
1A -> 6A -0.14380
1A -> 7A 0.69233
1B -> 6B 0.50775
1B -> 7B 0.49212
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.2116 eV 76.48 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.50622
1A -> 9A -0.49369
1B -> 8B -0.70238
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 63 6.897500
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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 3.650000( 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
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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 0.1449800571 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.79D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:06:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:06:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.721536841573914
Leave Link 401 at Tue Feb 23 10:06:11 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14337729.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.887341230994067
DIIS: error= 1.07D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.887341230994067 IErMin= 1 ErrMin= 1.07D-04
ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-07 BMatP= 6.68D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.265 Goal= None Shift= 0.000
Gap= 1.265 Goal= None Shift= 0.000
RMSDP=1.65D-05 MaxDP=3.85D-04 OVMax= 5.67D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.887341650543692 Delta-E= -0.000000419550 Rises=F Damp=F
DIIS: error= 7.79D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.887341650543692 IErMin= 2 ErrMin= 7.79D-06
ErrMax= 7.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-09 BMatP= 6.68D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.565D-01 0.106D+01
Coeff: -0.565D-01 0.106D+01
Gap= 0.106 Goal= None Shift= 0.000
Gap= 0.106 Goal= None Shift= 0.000
RMSDP=2.41D-06 MaxDP=4.86D-05 DE=-4.20D-07 OVMax= 5.39D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.887345720396708 Delta-E= -0.000004069853 Rises=F Damp=F
DIIS: error= 4.72D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.887345720396708 IErMin= 1 ErrMin= 4.72D-05
ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 1.28D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.106 Goal= None Shift= 0.000
Gap= 0.106 Goal= None Shift= 0.000
RMSDP=2.41D-06 MaxDP=4.86D-05 DE=-4.07D-06 OVMax= 4.26D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.887345733426799 Delta-E= -0.000000013030 Rises=F Damp=F
DIIS: error= 2.30D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.887345733426799 IErMin= 2 ErrMin= 2.30D-06
ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 1.28D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.385D-01 0.104D+01
Coeff: -0.385D-01 0.104D+01
Gap= 0.106 Goal= None Shift= 0.000
Gap= 0.106 Goal= None Shift= 0.000
RMSDP=3.83D-07 MaxDP=4.99D-06 DE=-1.30D-08 OVMax= 2.59D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.887345733461926 Delta-E= -0.000000000035 Rises=F Damp=F
DIIS: error= 6.85D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.887345733461926 IErMin= 3 ErrMin= 6.85D-08
ErrMax= 6.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 2.34D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.175D-02-0.555D-01 0.105D+01
Coeff: 0.175D-02-0.555D-01 0.105D+01
Gap= 0.106 Goal= None Shift= 0.000
Gap= 0.106 Goal= None Shift= 0.000
RMSDP=9.49D-09 MaxDP=1.25D-07 DE=-3.51D-11 OVMax= 1.04D-07
SCF Done: E(UCAM-B3LYP) = -0.887345733462 A.U. after 5 cycles
NFock= 5 Conv=0.95D-08 -V/T= 2.1221
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.907986451189D-01 PE=-2.080455485230D+00 EE= 2.573310495016D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12351392D+02
**** Warning!!: The largest beta MO coefficient is 0.12351392D+02
Leave Link 801 at Tue Feb 23 10:06:12 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -3.141867796086835
Root 2 : 6.727742555753856
Root 3 : 9.090268569835805
Root 4 : 10.609944095187570
Root 5 : 10.925587250190260
Root 6 : 12.669075459035130
Root 7 : 14.045174144131080
Root 8 : 14.563251199982980
Root 9 : 14.563251199983780
Root 10 : 14.786785293326480
Root 11 : 14.786785295970970
Root 12 : 15.706669407134900
Root 13 : 16.134929842007040
Root 14 : 16.134929842015510
Root 15 : 16.187812867625740
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.002128661511538
Root 7 not converged, maximum delta is 0.002220726497961
Root 8 not converged, maximum delta is 0.011209905933304
Root 9 not converged, maximum delta is 0.011209905933305
Root 10 not converged, maximum delta is 0.386571879494663
Root 11 not converged, maximum delta is 0.386571870016081
Root 12 not converged, maximum delta is 0.002332462593736
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.141895682914380 Change is -0.000027886827545
Root 2 : 6.727617726755066 Change is -0.000124828998790
Root 3 : 9.090167337008015 Change is -0.000101232827790
Root 4 : 10.609826599449850 Change is -0.000117495737714
Root 5 : 10.925493898040850 Change is -0.000093352149406
Root 6 : 12.668829291913980 Change is -0.000246167121150
Root 7 : 14.044647596905890 Change is -0.000526547225186
Root 8 : 14.563158928278670 Change is -0.000092271704305
Root 9 : 14.563158928279500 Change is -0.000092271704275
Root 10 : 14.786681317915980 Change is -0.000103975410491
Root 11 : 14.786681317949510 Change is -0.000103978021463
Root 12 : 15.706256705097730 Change is -0.000412702037169
Root 13 : 16.134900278566440 Change is -0.000029563440596
Root 14 : 16.134900278574890 Change is -0.000029563440614
Root 15 : 16.187784283937600 Change is -0.000028583688150
Iteration 3 Dimension 37 NMult 30 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.007577031463662
Root 9 not converged, maximum delta is 0.007577031463668
Root 10 not converged, maximum delta is 0.158332146377285
Root 11 not converged, maximum delta is 0.158332962149521
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.141895682914392 Change is -0.000000000000012
Root 2 : 6.727617114913001 Change is -0.000000611842065
Root 3 : 9.090167280551887 Change is -0.000000056456128
Root 4 : 10.609826599449850 Change is -0.000000000000006
Root 5 : 10.925493879664430 Change is -0.000000018376423
Root 6 : 12.668817589947270 Change is -0.000011701966708
Root 7 : 14.044638832774380 Change is -0.000008764131514
Root 8 : 14.563158848719380 Change is -0.000000079559299
Root 9 : 14.563158848720220 Change is -0.000000079559281
Root 10 : 14.786681269465880 Change is -0.000000048450110
Root 11 : 14.786681269476340 Change is -0.000000048473167
Root 12 : 15.706256172034610 Change is -0.000000533063121
Root 13 : 16.134900278076460 Change is -0.000000000489981
Root 14 : 16.134900278084930 Change is -0.000000000489957
Root 15 : 16.187784283935000 Change is -0.000000000002592
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.6741 21.8468 3.6009
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 1.0816 1.1698 0.3631
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.2082 1.4324 0.0000 2.0950 0.8282
14 1.4324 -0.2082 0.0000 2.0950 0.8282
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0887 0.0079 0.0212
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1933 0.0374 0.0535
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.0880 -0.6051 0.0000 0.3739 0.4204
14 -0.6051 0.0880 0.0000 0.3739 0.4204
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 2.0868 -0.3034 0.0000
14 -0.3034 -2.0868 0.0000
15 -0.3412 -2.0196 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6115 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.6865 -0.6865 0.2494 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3334 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 -0.2096 -0.2096 -4.1381 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 -0.3034 -2.0868
14 0.0000 0.0000 0.0000 0.0000 -2.0868 0.3034
15 0.0000 0.0000 0.0000 0.0000 -2.1087 0.3563
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 -307.2755 307.2713 0.0000 -0.0014
14 307.2715 -307.2756 0.0000 -0.0014
15 -0.0001 0.0001 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4144 0.4144 0.2763
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2091 -0.2091 -0.1394
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.0183 -0.8667 0.0000 0.8850 0.5900
14 -0.8667 -0.0183 0.0000 0.8850 0.5900
15 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: 3.000-?Sym -3.1419 eV -394.62 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70338
1B -> 2B -0.70338
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00280828028
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7276 eV 184.29 nm f=3.6009 <S**2>=0.000
1A -> 2A 0.65995
1A -> 4A -0.24717
1B -> 2B 0.65995
1B -> 4B -0.24717
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.0902 eV 136.39 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70542
1B -> 3B -0.70542
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6098 eV 116.86 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70251
1B -> 4B -0.70251
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.9255 eV 113.48 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70645
1B -> 3B 0.70645
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6688 eV 97.87 nm f=0.3631 <S**2>=0.000
1A -> 2A 0.24215
1A -> 4A 0.66129
1B -> 2B 0.24215
1B -> 4B 0.66129
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.0446 eV 88.28 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70611
1B -> 5B 0.70611
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5632 eV 85.14 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.57929
1A -> 7A -0.40493
1B -> 6B 0.40504
1B -> 7B 0.57921
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5632 eV 85.14 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.40493
1A -> 7A 0.57929
1B -> 6B -0.57921
1B -> 7B 0.40504
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.7867 eV 83.85 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.31905
1A -> 9A 0.63067
1B -> 8B 0.31905
1B -> 9B -0.63068
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.7867 eV 83.85 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.63067
1A -> 9A 0.31906
1B -> 8B -0.63068
1B -> 9B -0.31905
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.7063 eV 78.94 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70658
1B -> 5B -0.70658
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.1349 eV 76.84 nm f=0.8282 <S**2>=0.000
1A -> 6A 0.54525
1A -> 7A 0.45022
1B -> 6B 0.45033
1B -> 7B 0.54516
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1349 eV 76.84 nm f=0.8282 <S**2>=0.000
1A -> 6A 0.45022
1A -> 7A -0.54525
1B -> 6B -0.54516
1B -> 7B 0.45033
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.1878 eV 76.59 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.70122
1B -> 8B -0.70122
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:06:16 2021, MaxMem= 33554432 cpu: 3.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 64 6.991987
Leave Link 108 at Tue Feb 23 10:06:16 2021, 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 Tue Feb 23 10:06:16 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:06:16 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:06:17 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:06:17 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:06:17 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.720767524317312
Leave Link 401 at Tue Feb 23 10:06:17 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14337701.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.886002358649517
DIIS: error= 9.63D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.886002358649517 IErMin= 1 ErrMin= 9.63D-05
ErrMax= 9.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-07 BMatP= 6.26D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.263 Goal= None Shift= 0.000
Gap= 1.263 Goal= None Shift= 0.000
RMSDP=1.57D-05 MaxDP=3.62D-04 OVMax= 5.36D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.886002738820832 Delta-E= -0.000000380171 Rises=F Damp=F
DIIS: error= 7.47D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.886002738820832 IErMin= 2 ErrMin= 7.47D-06
ErrMax= 7.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-09 BMatP= 6.26D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.588D-01 0.106D+01
Coeff: -0.588D-01 0.106D+01
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=2.31D-06 MaxDP=4.58D-05 DE=-3.80D-07 OVMax= 5.20D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.886007100686568 Delta-E= -0.000004361866 Rises=F Damp=F
DIIS: error= 5.12D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.886007100686568 IErMin= 1 ErrMin= 5.12D-05
ErrMax= 5.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.45D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=2.31D-06 MaxDP=4.58D-05 DE=-4.36D-06 OVMax= 4.10D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.886007114180711 Delta-E= -0.000000013494 Rises=F Damp=F
DIIS: error= 2.28D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.886007114180711 IErMin= 2 ErrMin= 2.28D-06
ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 1.45D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-01 0.104D+01
Coeff: -0.363D-01 0.104D+01
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=3.34D-07 MaxDP=4.62D-06 DE=-1.35D-08 OVMax= 3.89D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.886007114205326 Delta-E= -0.000000000025 Rises=F Damp=F
DIIS: error= 7.16D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.886007114205326 IErMin= 3 ErrMin= 7.16D-07
ErrMax= 7.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-12 BMatP= 2.36D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.516D-02 0.140D+00 0.865D+00
Coeff: -0.516D-02 0.140D+00 0.865D+00
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=9.44D-08 MaxDP=2.09D-06 DE=-2.46D-11 OVMax= 1.19D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.886007114112566 Delta-E= 0.000000000093 Rises=F Damp=F
DIIS: error= 2.63D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.886007114205326 IErMin= 3 ErrMin= 7.16D-07
ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 9.85D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.132D-02-0.447D-01 0.818D+00 0.225D+00
Coeff: 0.132D-02-0.447D-01 0.818D+00 0.225D+00
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=7.41D-08 MaxDP=1.63D-06 DE= 9.28D-11 OVMax= 9.34D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.886007114212770 Delta-E= -0.000000000100 Rises=F Damp=F
DIIS: error= 1.30D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.886007114212770 IErMin= 5 ErrMin= 1.30D-09
ErrMax= 1.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-16 BMatP= 9.85D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.102D-03 0.352D-02-0.703D-01-0.190D-01 0.109D+01
Coeff: -0.102D-03 0.352D-02-0.703D-01-0.190D-01 0.109D+01
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=3.44D-10 MaxDP=6.77D-09 DE=-1.00D-10 OVMax= 6.86D-09
SCF Done: E(UCAM-B3LYP) = -0.886007114213 A.U. after 7 cycles
NFock= 7 Conv=0.34D-09 -V/T= 2.1179
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.925345334457D-01 PE=-2.077442371697D+00 EE= 2.558798568521D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:06:18 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12346764D+02
**** Warning!!: The largest beta MO coefficient is 0.12346764D+02
Leave Link 801 at Tue Feb 23 10:06:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 10 was old state 11
New state 11 was old state 10
Excitation Energies [eV] at current iteration:
Root 1 : -3.176890568810080
Root 2 : 6.728893825059908
Root 3 : 9.064675412818922
Root 4 : 10.602092284845850
Root 5 : 10.890159142000320
Root 6 : 12.680376980469800
Root 7 : 14.106843230908540
Root 8 : 14.564213210382310
Root 9 : 14.564213210382520
Root 10 : 14.761740333012400
Root 11 : 14.761740333051800
Root 12 : 15.766026196861850
Root 13 : 16.133185787366470
Root 14 : 16.133185787376660
Root 15 : 16.166129973248290
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001609475478253
Root 7 not converged, maximum delta is 0.001913279815471
Root 8 not converged, maximum delta is 0.415871352187793
Root 9 not converged, maximum delta is 0.415871352187798
Root 10 not converged, maximum delta is 0.214209774700546
Root 11 not converged, maximum delta is 0.214209558777195
Root 12 not converged, maximum delta is 0.001973210647901
Root 13 not converged, maximum delta is 0.002101112556183
Root 14 not converged, maximum delta is 0.002101112556175
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.176922486051771 Change is -0.000031917241690
Root 2 : 6.728765208462220 Change is -0.000128616597688
Root 3 : 9.064608584192161 Change is -0.000066828626761
Root 4 : 10.601998119296610 Change is -0.000094165549240
Root 5 : 10.890069080487130 Change is -0.000090061513189
Root 6 : 12.680183393860700 Change is -0.000193586609100
Root 7 : 14.106389260835520 Change is -0.000453970073021
Root 8 : 14.564122010697190 Change is -0.000091199685116
Root 9 : 14.564122010697260 Change is -0.000091199685255
Root 10 : 14.761607970479040 Change is -0.000132362533366
Root 11 : 14.761607970510370 Change is -0.000132362541438
Root 12 : 15.765681880717140 Change is -0.000344316144707
Root 13 : 16.133157562081290 Change is -0.000028225285180
Root 14 : 16.133157562091550 Change is -0.000028225285108
Root 15 : 16.166116243343310 Change is -0.000013729904979
Iteration 3 Dimension 39 NMult 30 NNew 9
CISAX will form 9 AO SS matrices at one time.
NMat= 9 NSing= 9 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.026256084160171
Root 9 not converged, maximum delta is 0.026256084160153
Root 10 not converged, maximum delta is 0.109134776127131
Root 11 not converged, maximum delta is 0.109134745788586
Root 12 has converged.
Root 13 not converged, maximum delta is 0.001409017770372
Root 14 not converged, maximum delta is 0.001409017770353
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.176922486051744 Change is 0.000000000000027
Root 2 : 6.728764412288409 Change is -0.000000796173811
Root 3 : 9.064608482865427 Change is -0.000000101326734
Root 4 : 10.601998119296630 Change is 0.000000000000024
Root 5 : 10.890069062202670 Change is -0.000000018284461
Root 6 : 12.680175270783490 Change is -0.000008123077213
Root 7 : 14.106383369823830 Change is -0.000005891011686
Root 8 : 14.564121948112150 Change is -0.000000062585046
Root 9 : 14.564121948112180 Change is -0.000000062585082
Root 10 : 14.761607914184570 Change is -0.000000056294464
Root 11 : 14.761607914188240 Change is -0.000000056322119
Root 12 : 15.765681423556180 Change is -0.000000457160960
Root 13 : 16.133157532579910 Change is -0.000000029501382
Root 14 : 16.133157532590070 Change is -0.000000029501484
Root 15 : 16.166116243293720 Change is -0.000000000049588
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.7281 22.3550 3.6853
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 1.1178 1.2495 0.3882
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.2086 1.4318 0.0000 2.0935 0.8275
14 1.4318 0.2086 0.0000 2.0935 0.8275
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0843 0.0071 0.0191
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1925 0.0371 0.0530
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0882 -0.6052 0.0000 0.3740 0.4206
14 -0.6052 -0.0882 0.0000 0.3740 0.4206
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 2.1157 0.3083 0.0000
14 0.3083 -2.1157 0.0000
15 -0.3466 -2.0512 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5893 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.6864 -0.6864 0.2347 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3461 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 -0.2025 -0.2025 -4.2066 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.3083 -2.1157
14 0.0000 0.0000 0.0000 0.0000 -2.1157 -0.3083
15 0.0000 0.0000 0.0000 0.0000 -2.1349 0.3607
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 312.1675 -312.1675 0.0000 0.0000
14 -312.1675 312.1675 0.0000 0.0000
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3985 0.3985 0.2657
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2152 -0.2152 -0.1435
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.0184 -0.8665 0.0000 0.8849 0.5899
14 -0.8665 -0.0184 0.0000 0.8849 0.5899
15 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: 3.000-?Sym -3.1769 eV -390.27 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70340
1B -> 2B -0.70340
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00275687241
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7288 eV 184.26 nm f=3.6853 <S**2>=0.000
1A -> 2A 0.65914
1A -> 4A -0.24916
1B -> 2B 0.65914
1B -> 4B -0.24916
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.0646 eV 136.78 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70552
1B -> 3B -0.70552
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6020 eV 116.94 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70255
1B -> 4B -0.70255
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.8901 eV 113.85 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70649
1B -> 3B 0.70649
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6802 eV 97.78 nm f=0.3882 <S**2>=0.000
1A -> 2A 0.24392
1A -> 4A 0.66048
1B -> 2B 0.24392
1B -> 4B 0.66048
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1064 eV 87.89 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70620
1B -> 5B 0.70620
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5641 eV 85.13 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70484
1B -> 6B 0.54406
1B -> 7B 0.45116
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5641 eV 85.13 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70484
1B -> 6B 0.45116
1B -> 7B -0.54406
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.7616 eV 83.99 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.60727
1A -> 9A 0.36163
1B -> 8B -0.34015
1B -> 9B -0.61955
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.7616 eV 83.99 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.36163
1A -> 9A 0.60727
1B -> 8B -0.61955
1B -> 9B 0.34015
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.7657 eV 78.64 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70662
1B -> 5B -0.70662
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.1332 eV 76.85 nm f=0.8275 <S**2>=0.000
1A -> 7A 0.70677
1B -> 6B 0.50585
1B -> 7B -0.49408
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1332 eV 76.85 nm f=0.8275 <S**2>=0.000
1A -> 6A 0.70677
1B -> 6B 0.49408
1B -> 7B 0.50585
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.1661 eV 76.69 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.48932
1A -> 9A -0.51045
1B -> 8B -0.52726
1B -> 9B 0.47116
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:06:23 2021, MaxMem= 33554432 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 65 7.086473
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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 3.750000( 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
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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 0.1411139223 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.79D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:06:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:06:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.720034894761211
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14337701.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.884719013532326
DIIS: error= 8.69D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.884719013532326 IErMin= 1 ErrMin= 8.69D-05
ErrMax= 8.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-07 BMatP= 6.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.262 Goal= None Shift= 0.000
Gap= 1.262 Goal= None Shift= 0.000
RMSDP=1.49D-05 MaxDP=3.39D-04 OVMax= 5.07D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.884719358612109 Delta-E= -0.000000345080 Rises=F Damp=F
DIIS: error= 7.36D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.884719358612109 IErMin= 2 ErrMin= 7.36D-06
ErrMax= 7.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 6.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.600D-01 0.106D+01
Coeff: -0.600D-01 0.106D+01
Gap= 0.102 Goal= None Shift= 0.000
Gap= 0.102 Goal= None Shift= 0.000
RMSDP=2.22D-06 MaxDP=4.31D-05 DE=-3.45D-07 OVMax= 5.01D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.884723184202315 Delta-E= -0.000003825590 Rises=F Damp=F
DIIS: error= 5.81D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.884723184202315 IErMin= 1 ErrMin= 5.81D-05
ErrMax= 5.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 1.78D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.102 Goal= None Shift= 0.000
Gap= 0.102 Goal= None Shift= 0.000
RMSDP=2.22D-06 MaxDP=4.31D-05 DE=-3.83D-06 OVMax= 4.03D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.884723199018021 Delta-E= -0.000000014816 Rises=F Damp=F
DIIS: error= 2.36D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.884723199018021 IErMin= 2 ErrMin= 2.36D-06
ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 1.78D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.337D-01 0.103D+01
Coeff: -0.337D-01 0.103D+01
Gap= 0.102 Goal= None Shift= 0.000
Gap= 0.102 Goal= None Shift= 0.000
RMSDP=2.88D-07 MaxDP=4.16D-06 DE=-1.48D-08 OVMax= 2.37D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.884723199049411 Delta-E= -0.000000000031 Rises=F Damp=F
DIIS: error= 8.49D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.884723199049411 IErMin= 3 ErrMin= 8.49D-08
ErrMax= 8.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-13 BMatP= 2.56D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.156D-02-0.575D-01 0.106D+01
Coeff: 0.156D-02-0.575D-01 0.106D+01
Gap= 0.102 Goal= None Shift= 0.000
Gap= 0.102 Goal= None Shift= 0.000
RMSDP=5.06D-09 MaxDP=1.05D-07 DE=-3.14D-11 OVMax= 1.51D-07
SCF Done: E(UCAM-B3LYP) = -0.884723199049 A.U. after 5 cycles
NFock= 5 Conv=0.51D-08 -V/T= 2.1139
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.942280439531D-01 PE=-2.074546178529D+00 EE= 2.544810132354D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12342714D+02
**** Warning!!: The largest beta MO coefficient is 0.12342714D+02
Leave Link 801 at Tue Feb 23 10:06:24 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 10 was old state 11
New state 11 was old state 10
Excitation Energies [eV] at current iteration:
Root 1 : -3.210480236860019
Root 2 : 6.730297544414023
Root 3 : 9.042194329633626
Root 4 : 10.594980842004040
Root 5 : 10.857809463802810
Root 6 : 12.693524103844650
Root 7 : 14.161857917837780
Root 8 : 14.564125414649570
Root 9 : 14.564125414651570
Root 10 : 14.738626570013040
Root 11 : 14.738626570074850
Root 12 : 15.818563043731680
Root 13 : 16.130584603756770
Root 14 : 16.130584603759510
Root 15 : 16.146455688183750
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001091176898359
Root 7 not converged, maximum delta is 0.001602014388986
Root 8 not converged, maximum delta is 0.003350969095386
Root 9 not converged, maximum delta is 0.003350969095396
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.272848176541844
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.272854153195116
Root 12 not converged, maximum delta is 0.001622951368702
Root 13 not converged, maximum delta is 0.003515301362712
Root 14 not converged, maximum delta is 0.003515301362729
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.210516491322496 Change is -0.000036254462478
Root 2 : 6.730165494801144 Change is -0.000132049612879
Root 3 : 9.042128148879534 Change is -0.000066180754092
Root 4 : 10.594895617289810 Change is -0.000085224714232
Root 5 : 10.857721877913020 Change is -0.000087585889798
Root 6 : 12.693371615527190 Change is -0.000152488317459
Root 7 : 14.161472152785480 Change is -0.000385765052291
Root 8 : 14.564019028936130 Change is -0.000106385713443
Root 9 : 14.564019028938150 Change is -0.000106385713419
Root 10 : 14.738539368698980 Change is -0.000087201375874
Root 11 : 14.738539370229540 Change is -0.000087199783498
Root 12 : 15.818281300973310 Change is -0.000281742758363
Root 13 : 16.130557638287960 Change is -0.000026965468805
Root 14 : 16.130557638290690 Change is -0.000026965468811
Root 15 : 16.146427766122290 Change is -0.000027922061459
Iteration 3 Dimension 39 NMult 30 NNew 9
CISAX will form 9 AO SS matrices at one time.
NMat= 9 NSing= 9 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.011576372500405
Root 9 not converged, maximum delta is 0.011576372500411
Root 10 not converged, maximum delta is 0.014872648591066
Root 11 not converged, maximum delta is 0.014871323477990
Root 12 has converged.
Root 13 not converged, maximum delta is 0.002819486862082
Root 14 not converged, maximum delta is 0.002819486862080
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.210516491322521 Change is -0.000000000000024
Root 2 : 6.730164502667088 Change is -0.000000992134056
Root 3 : 9.042128043982318 Change is -0.000000104897217
Root 4 : 10.594895617289840 Change is 0.000000000000030
Root 5 : 10.857721859729340 Change is -0.000000018183678
Root 6 : 12.693367010527560 Change is -0.000004604999627
Root 7 : 14.161468079454010 Change is -0.000004073331473
Root 8 : 14.564018909465800 Change is -0.000000119470335
Root 9 : 14.564018909467800 Change is -0.000000119470347
Root 10 : 14.738539326806500 Change is -0.000000041892478
Root 11 : 14.738539326846530 Change is -0.000000043383013
Root 12 : 15.818280926913770 Change is -0.000000374059540
Root 13 : 16.130557600476860 Change is -0.000000037811108
Root 14 : 16.130557600479680 Change is -0.000000037811017
Root 15 : 16.146427765383120 Change is -0.000000000739165
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.44D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.7818 22.8654 3.7702
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 1.1560 1.3363 0.4156
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.0690 1.4448 0.0000 2.0922 0.8268
14 1.4448 0.0690 0.0000 2.0922 0.8268
15 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0800 0.0064 0.0172
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1913 0.0366 0.0523
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0292 -0.6110 0.0000 0.3742 0.4208
14 -0.6110 -0.0292 0.0000 0.3742 0.4208
15 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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 2.1649 0.1033 0.0000
14 0.1033 -2.1649 0.0000
15 -0.3519 -2.0829 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5668 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.6866 -0.6866 0.2178 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3553 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 -0.1952 -0.1952 -4.2744 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.1033 -2.1649
14 0.0000 0.0000 0.0000 0.0000 -2.1649 -0.1033
15 0.0000 0.0000 0.0000 0.0000 -2.1613 0.3651
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 -0.0002 -0.0001 90.00
14 0.0000 0.0000 0.0002 0.0001 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 105.5867 -105.5869 0.0000 -0.0001
14 -105.5864 105.5867 0.0000 0.0001
15 -0.0002 0.0002 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3825 0.3825 0.2550
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2211 -0.2211 -0.1474
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.0020 -0.8828 0.0000 0.8848 0.5899
14 -0.8828 -0.0020 0.0000 0.8848 0.5899
15 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: 3.000-?Sym -3.2105 eV -386.18 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70342
1B -> 2B -0.70342
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00270751428
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7302 eV 184.22 nm f=3.7702 <S**2>=0.000
1A -> 2A 0.65832
1A -> 4A -0.25118
1B -> 2B 0.65832
1B -> 4B -0.25118
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.0421 eV 137.12 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70561
1B -> 3B -0.70561
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5949 eV 117.02 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70258
1B -> 4B -0.70258
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.8577 eV 114.19 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70653
1B -> 3B 0.70653
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6934 eV 97.68 nm f=0.4156 <S**2>=0.000
1A -> 2A 0.24574
1A -> 4A 0.65965
1B -> 2B 0.24574
1B -> 4B 0.65965
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1615 eV 87.55 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70628
1B -> 5B 0.70628
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5640 eV 85.13 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.41271
1A -> 7A -0.57378
1B -> 6B 0.31889
1B -> 7B 0.63076
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5640 eV 85.13 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.57378
1A -> 7A 0.41271
1B -> 6B -0.63076
1B -> 7B 0.31889
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.7385 eV 84.12 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.19627
1A -> 9A 0.67899
1B -> 8B -0.58228
1B -> 9B -0.40062
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.7385 eV 84.12 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.67899
1A -> 9A -0.19626
1B -> 8B 0.40062
1B -> 9B -0.58228
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.8183 eV 78.38 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70665
1B -> 5B -0.70665
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.1306 eV 76.86 nm f=0.8268 <S**2>=0.000
1A -> 6A 0.69949
1A -> 7A 0.10351
1B -> 6B -0.23063
1B -> 7B 0.66843
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1306 eV 76.86 nm f=0.8268 <S**2>=0.000
1A -> 6A -0.10351
1A -> 7A 0.69949
1B -> 6B 0.66843
1B -> 7B 0.23063
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.1464 eV 76.79 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.67483
1A -> 9A 0.21118
1B -> 8B 0.41345
1B -> 9B -0.57363
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:06:29 2021, MaxMem= 33554432 cpu: 3.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 66 7.180959
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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 3.800000( 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
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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 0.1392571602 Hartrees.
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 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= 1.79D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:06:29 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:06:29 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.719336719855570
Leave Link 401 at Tue Feb 23 10:06:29 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14337701.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.883488451053198
DIIS: error= 8.04D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.883488451053198 IErMin= 1 ErrMin= 8.04D-05
ErrMax= 8.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-07 BMatP= 5.91D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.261 Goal= None Shift= 0.000
Gap= 1.261 Goal= None Shift= 0.000
RMSDP=1.44D-05 MaxDP=3.18D-04 OVMax= 4.79D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.883488765032544 Delta-E= -0.000000313979 Rises=F Damp=F
DIIS: error= 7.54D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.883488765032544 IErMin= 2 ErrMin= 7.54D-06
ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 5.91D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.605D-01 0.106D+01
Coeff: -0.605D-01 0.106D+01
Gap= 0.100 Goal= None Shift= 0.000
Gap= 0.100 Goal= None Shift= 0.000
RMSDP=2.15D-06 MaxDP=4.06D-05 DE=-3.14D-07 OVMax= 4.84D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.883491467805827 Delta-E= -0.000002702773 Rises=F Damp=F
DIIS: error= 6.72D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.883491467805827 IErMin= 1 ErrMin= 6.72D-05
ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 2.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.100 Goal= None Shift= 0.000
Gap= 0.100 Goal= None Shift= 0.000
RMSDP=2.15D-06 MaxDP=4.06D-05 DE=-2.70D-06 OVMax= 3.94D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.883491483529619 Delta-E= -0.000000015724 Rises=F Damp=F
DIIS: error= 2.45D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.883491483529619 IErMin= 2 ErrMin= 2.45D-06
ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 2.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.319D-01 0.103D+01
Coeff: -0.319D-01 0.103D+01
Gap= 0.100 Goal= None Shift= 0.000
Gap= 0.100 Goal= None Shift= 0.000
RMSDP=2.28D-07 MaxDP=3.40D-06 DE=-1.57D-08 OVMax= 3.17D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.883491483560370 Delta-E= -0.000000000031 Rises=F Damp=F
DIIS: error= 4.34D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.883491483560370 IErMin= 3 ErrMin= 4.34D-07
ErrMax= 4.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 2.80D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.360D-03 0.845D-03 0.100D+01
Coeff: -0.360D-03 0.845D-03 0.100D+01
Gap= 0.100 Goal= None Shift= 0.000
Gap= 0.100 Goal= None Shift= 0.000
RMSDP=6.89D-08 MaxDP=1.67D-06 DE=-3.08D-11 OVMax= 8.62D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.883491483505115 Delta-E= 0.000000000055 Rises=F Damp=F
DIIS: error= 2.01D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.883491483560370 IErMin= 3 ErrMin= 4.34D-07
ErrMax= 2.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-11 BMatP= 3.88D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.132D-02-0.521D-01 0.862D+00 0.189D+00
Coeff: 0.132D-02-0.521D-01 0.862D+00 0.189D+00
Gap= 0.100 Goal= None Shift= 0.000
Gap= 0.100 Goal= None Shift= 0.000
RMSDP=5.64D-08 MaxDP=1.26D-06 DE= 5.53D-11 OVMax= 7.10D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.883491483563087 Delta-E= -0.000000000058 Rises=F Damp=F
DIIS: error= 4.58D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.883491483563087 IErMin= 5 ErrMin= 4.58D-09
ErrMax= 4.58D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-16 BMatP= 3.88D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.126D-03 0.503D-02-0.957D-01-0.185D-01 0.111D+01
Coeff: -0.126D-03 0.503D-02-0.957D-01-0.185D-01 0.111D+01
Gap= 0.100 Goal= None Shift= 0.000
Gap= 0.100 Goal= None Shift= 0.000
RMSDP=8.87D-10 MaxDP=2.13D-08 DE=-5.80D-11 OVMax= 2.72D-08
SCF Done: E(UCAM-B3LYP) = -0.883491483563 A.U. after 7 cycles
NFock= 7 Conv=0.89D-09 -V/T= 2.1101
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.958781399739D-01 PE=-2.071758844962D+00 EE= 2.531320612695D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:06:31 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12341079D+02
**** Warning!!: The largest beta MO coefficient is 0.12341079D+02
Leave Link 801 at Tue Feb 23 10:06:31 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 10 was old state 11
New state 11 was old state 10
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -3.242705125623502
Root 2 : 6.731917415654331
Root 3 : 9.022658819370594
Root 4 : 10.588378012058820
Root 5 : 10.828490886520650
Root 6 : 12.708269483925390
Root 7 : 14.210467785434960
Root 8 : 14.563068465599810
Root 9 : 14.563068465601800
Root 10 : 14.717401520271030
Root 11 : 14.717401523861780
Root 12 : 15.864496897158080
Root 13 : 16.127260219953460
Root 14 : 16.127260219955600
Root 15 : 16.128567576683030
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001056154607574
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001298786928679
Root 8 has converged.
Root 9 has converged.
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.068669994680296
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.068668369831141
Root 12 not converged, maximum delta is 0.001328563083926
Root 13 not converged, maximum delta is 0.002396587581102
Root 14 not converged, maximum delta is 0.002396587581098
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.242745655663648 Change is -0.000040530040146
Root 2 : 6.731782427092752 Change is -0.000134988561579
Root 3 : 9.022593054772511 Change is -0.000065764598085
Root 4 : 10.588285698779150 Change is -0.000092313279667
Root 5 : 10.828405142525830 Change is -0.000085743994830
Root 6 : 12.708146898273460 Change is -0.000122585651927
Root 7 : 14.210142602726810 Change is -0.000325182708157
Root 8 : 14.562985506566880 Change is -0.000082959032926
Root 9 : 14.562985506568860 Change is -0.000082959032938
Root 10 : 14.717314423066420 Change is -0.000087100795362
Root 11 : 14.717314423930810 Change is -0.000087096340220
Root 12 : 15.864270281240920 Change is -0.000226615917161
Root 13 : 16.127221328292230 Change is -0.000038891661225
Root 14 : 16.127221328294390 Change is -0.000038891661207
Root 15 : 16.128553898688530 Change is -0.000013677994499
Iteration 3 Dimension 37 NMult 30 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.078224630670562
Root 9 not converged, maximum delta is 0.078224630670558
Root 10 not converged, maximum delta is 0.504128886840029
Root 11 not converged, maximum delta is 0.504128673638609
Root 12 has converged.
No map to state 13
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.009312797717371
New state 15 was old state 14
Root 15 not converged, maximum delta is 0.009312797717371
Excitation Energies [eV] at current iteration:
Root 1 : -3.242745656833579 Change is -0.000000001169931
Root 2 : 6.731782427092746 Change is -0.000000000000006
Root 3 : 9.022592952381453 Change is -0.000000102391058
Root 4 : 10.588280448431390 Change is -0.000005250347762
Root 5 : 10.828405125126330 Change is -0.000000017399493
Root 6 : 12.708146898273410 Change is -0.000000000000054
Root 7 : 14.210139823767030 Change is -0.000002778959780
Root 8 : 14.562985503566740 Change is -0.000000003000141
Root 9 : 14.562985503568680 Change is -0.000000003000177
Root 10 : 14.717314390850820 Change is -0.000000032215596
Root 11 : 14.717314390860600 Change is -0.000000033070209
Root 12 : 15.864269990746620 Change is -0.000000290494302
Root 13 : 16.103090352639870
Root 14 : 16.127221295397130 Change is -0.000000032895107
Root 15 : 16.127221295399220 Change is -0.000000032895168
Iteration 4 Dimension 40 NMult 37 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.012946739584887
Root 9 not converged, maximum delta is 0.012946739584874
Root 10 has converged.
Root 11 has converged.
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.065905485928964
New state 13 was old state 12
Root 13 has converged.
Root 14 not converged, maximum delta is 0.007898953345445
Root 15 not converged, maximum delta is 0.007898953345433
Excitation Energies [eV] at current iteration:
Root 1 : -3.242745708209946 Change is -0.000000051376367
Root 2 : 6.731782427092789 Change is 0.000000000000042
Root 3 : 9.022592952381446 Change is -0.000000000000006
Root 4 : 10.588280374670830 Change is -0.000000073760560
Root 5 : 10.828405125126380 Change is 0.000000000000048
Root 6 : 12.708146898273450 Change is 0.000000000000042
Root 7 : 14.210139823767040 Change is 0.000000000000012
Root 8 : 14.562985467882580 Change is -0.000000035684160
Root 9 : 14.562985467884600 Change is -0.000000035684087
Root 10 : 14.717314390850840 Change is 0.000000000000012
Root 11 : 14.717314390860650 Change is 0.000000000000054
Root 12 : 15.571714185221840 Change is -0.531376167418026
Root 13 : 15.864269990746660 Change is 0.000000000000042
Root 14 : 16.127221295394900 Change is -0.000000000002230
Root 15 : 16.127221295397090 Change is -0.000000000002133
Iteration 5 Dimension 41 NMult 40 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.086308333246471
Root 9 not converged, maximum delta is 0.086308333246464
Root 10 not converged, maximum delta is 0.001418001003390
Root 11 not converged, maximum delta is 0.001417999748468
Root 12 not converged, maximum delta is 0.005025832459202
Root 13 has converged.
Root 14 not converged, maximum delta is 0.010305551443998
Root 15 not converged, maximum delta is 0.010305551443988
Excitation Energies [eV] at current iteration:
Root 1 : -3.242745708388398 Change is -0.000000000178452
Root 2 : 6.731782427092734 Change is -0.000000000000054
Root 3 : 9.022592952381494 Change is 0.000000000000048
Root 4 : 10.588280368775810 Change is -0.000000005895015
Root 5 : 10.828405125126300 Change is -0.000000000000079
Root 6 : 12.708146898273450 Change is 0.000000000000000
Root 7 : 14.210139823767040 Change is 0.000000000000000
Root 8 : 14.562985467882560 Change is -0.000000000000018
Root 9 : 14.562985467884520 Change is -0.000000000000079
Root 10 : 14.717314390850800 Change is -0.000000000000036
Root 11 : 14.717314390860590 Change is -0.000000000000066
Root 12 : 15.570798991974390 Change is -0.000915193247454
Root 13 : 15.864269990746630 Change is -0.000000000000030
Root 14 : 16.127221295394900 Change is 0.000000000000006
Root 15 : 16.127221295397020 Change is -0.000000000000073
Iteration 6 Dimension 42 NMult 41 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.159045198027801
Root 9 not converged, maximum delta is 0.159045198027805
Root 10 not converged, maximum delta is 0.017085617798755
Root 11 not converged, maximum delta is 0.017085602310788
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.008063786675322
Root 15 not converged, maximum delta is 0.008063786675325
Excitation Energies [eV] at current iteration:
Root 1 : -3.242745709042577 Change is -0.000000000654180
Root 2 : 6.731782427092752 Change is 0.000000000000018
Root 3 : 9.022592952381411 Change is -0.000000000000085
Root 4 : 10.588280368077700 Change is -0.000000000698109
Root 5 : 10.828405125126330 Change is 0.000000000000030
Root 6 : 12.708146898273430 Change is -0.000000000000018
Root 7 : 14.210139823767020 Change is -0.000000000000024
Root 8 : 14.562985467882660 Change is 0.000000000000097
Root 9 : 14.562985467884390 Change is -0.000000000000127
Root 10 : 14.717314390850800 Change is 0.000000000000000
Root 11 : 14.717314390860550 Change is -0.000000000000036
Root 12 : 15.570795067408720 Change is -0.000003924565672
Root 13 : 15.864269990746590 Change is -0.000000000000036
Root 14 : 16.127221295394870 Change is -0.000000000000030
Root 15 : 16.127221295397090 Change is 0.000000000000066
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.8355 23.3821 3.8563
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 1.1972 1.4332 0.4462
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 1.4112 -0.3154 0.0000 2.0910 0.8262
15 0.3154 1.4112 0.0000 2.0910 0.8262
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0759 0.0058 0.0155
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1891 0.0358 0.0511
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 -0.5971 0.1334 0.0000 0.3743 0.4211
15 -0.1334 -0.5971 0.0000 0.3743 0.4211
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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -0.4791 -2.1438 0.0000
15 2.1438 -0.4791 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5453 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.6872 -0.6872 0.1990 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3582 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.1878 -0.1878 -4.3417 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -2.1438 0.4791
15 0.0000 0.0000 0.0000 0.0000 -0.4791 -2.1438
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 478.0985 -478.0985 0.0000 0.0000
15 -478.0985 478.0985 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3672 0.3672 0.2448
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2264 -0.2264 -0.1510
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 -0.8426 -0.0421 0.0000 0.8847 0.5898
15 -0.0421 -0.8426 0.0000 0.8847 0.5898
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.2427 eV -382.34 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70343
1B -> 2B -0.70343
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00266020081
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7318 eV 184.18 nm f=3.8563 <S**2>=0.000
1A -> 2A 0.65751
1A -> 4A -0.25323
1B -> 2B 0.65751
1B -> 4B -0.25323
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.0226 eV 137.42 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70567
1B -> 3B -0.70567
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5883 eV 117.10 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70262
1B -> 4B -0.70262
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.8284 eV 114.50 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70656
1B -> 3B 0.70656
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.7081 eV 97.56 nm f=0.4462 <S**2>=0.000
1A -> 2A 0.24768
1A -> 4A 0.65883
1B -> 2B 0.24768
1B -> 4B 0.65883
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.2101 eV 87.25 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70634
1B -> 5B 0.70634
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5630 eV 85.14 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.69006
1A -> 7A -0.15287
1B -> 6B 0.17128
1B -> 7B 0.68572
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5630 eV 85.14 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.15287
1A -> 7A -0.69006
1B -> 6B -0.68572
1B -> 7B 0.17128
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.7173 eV 84.24 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.50490
1A -> 9A 0.49459
1B -> 8B -0.62017
1B -> 9B 0.33903
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.7173 eV 84.24 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.49459
1A -> 9A 0.50491
1B -> 8B -0.33903
1B -> 9B -0.62017
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.5708 eV 79.63 nm f=0.0000 <S**2>=2.000
1A -> 10A 0.70648
1B -> 10B -0.70648
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.8643 eV 78.15 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70669
1B -> 5B -0.70669
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1272 eV 76.88 nm f=0.8262 <S**2>=0.000
1A -> 6A 0.46054
1A -> 7A -0.53656
1B -> 6B 0.68573
1B -> 7B 0.17255
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.1272 eV 76.88 nm f=0.8262 <S**2>=0.000
1A -> 6A 0.53656
1A -> 7A 0.46054
1B -> 6B -0.17255
1B -> 7B 0.68573
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:06:36 2021, MaxMem= 33554432 cpu: 4.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 67 7.275446
Leave Link 108 at Tue Feb 23 10:06:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.850000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.850000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 67.6613392 67.6613392
Leave Link 202 at Tue Feb 23 10:06:36 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:06:36 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:06:36 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:06:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:06:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.718671501694091
Leave Link 401 at Tue Feb 23 10:06:36 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14337701.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.882307947451086
DIIS: error= 8.30D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.882307947451086 IErMin= 1 ErrMin= 8.30D-05
ErrMax= 8.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-07 BMatP= 5.61D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.260 Goal= None Shift= 0.000
Gap= 1.260 Goal= None Shift= 0.000
RMSDP=1.43D-05 MaxDP=2.98D-04 OVMax= 4.54D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.882308234167555 Delta-E= -0.000000286716 Rises=F Damp=F
DIIS: error= 7.72D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.882308234167555 IErMin= 2 ErrMin= 7.72D-06
ErrMax= 7.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 5.61D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.616D-01 0.106D+01
Coeff: -0.616D-01 0.106D+01
Gap= 0.099 Goal= None Shift= 0.000
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=2.11D-06 MaxDP=3.82D-05 DE=-2.87D-07 OVMax= 4.69D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.882309559142362 Delta-E= -0.000001324975 Rises=F Damp=F
DIIS: error= 7.27D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.882309559142362 IErMin= 1 ErrMin= 7.27D-05
ErrMax= 7.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 2.22D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.099 Goal= None Shift= 0.000
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=2.11D-06 MaxDP=3.82D-05 DE=-1.32D-06 OVMax= 3.82D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.882309574402748 Delta-E= -0.000000015260 Rises=F Damp=F
DIIS: error= 2.48D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.882309574402748 IErMin= 2 ErrMin= 2.48D-06
ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 2.22D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.315D-01 0.103D+01
Coeff: -0.315D-01 0.103D+01
Gap= 0.099 Goal= None Shift= 0.000
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=1.47D-07 MaxDP=1.98D-06 DE=-1.53D-08 OVMax= 3.26D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.882309574442744 Delta-E= -0.000000000040 Rises=F Damp=F
DIIS: error= 2.06D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.882309574442744 IErMin= 3 ErrMin= 2.06D-07
ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 3.01D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.150D-02-0.629D-01 0.106D+01
Coeff: 0.150D-02-0.629D-01 0.106D+01
Gap= 0.099 Goal= None Shift= 0.000
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=3.78D-08 MaxDP=1.05D-06 DE=-4.00D-11 OVMax= 4.50D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.882309574460347 Delta-E= -0.000000000018 Rises=F Damp=F
DIIS: error= 7.49D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.882309574460347 IErMin= 3 ErrMin= 2.06D-07
ErrMax= 7.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 1.31D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.236D-02-0.965D-01 0.148D+01-0.385D+00
Coeff: 0.236D-02-0.965D-01 0.148D+01-0.385D+00
Gap= 0.099 Goal= None Shift= 0.000
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=4.65D-08 MaxDP=1.10D-06 DE=-1.76D-11 OVMax= 5.89D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.882309574441415 Delta-E= 0.000000000019 Rises=F Damp=F
DIIS: error= 5.17D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin=-0.882309574460347 IErMin= 5 ErrMin= 5.17D-08
ErrMax= 5.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-14 BMatP= 1.31D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.114D-03 0.486D-02-0.962D-01-0.304D-01 0.112D+01
Coeff: -0.114D-03 0.486D-02-0.962D-01-0.304D-01 0.112D+01
Gap= 0.099 Goal= None Shift= 0.000
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=3.79D-09 MaxDP=1.36D-07 DE= 1.89D-11 OVMax= 6.18D-07
SCF Done: E(UCAM-B3LYP) = -0.882309574441 A.U. after 7 cycles
NFock= 7 Conv=0.38D-08 -V/T= 2.1064
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.974840137385D-01 PE=-2.069072722074D+00 EE= 2.518305082861D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:06:38 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12343624D+02
**** Warning!!: The smallest alpha delta epsilon is 0.98606991D-01
**** Warning!!: The largest beta MO coefficient is 0.12343624D+02
**** Warning!!: The smallest beta delta epsilon is 0.98606991D-01
Leave Link 801 at Tue Feb 23 10:06:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
New state 10 was old state 11
New state 11 was old state 10
New state 14 was old state 15
New state 15 was old state 14
Excitation Energies [eV] at current iteration:
Root 1 : -3.273628839432463
Root 2 : 6.733734318464043
Root 3 : 9.005939384214399
Root 4 : 10.581954087655070
Root 5 : 10.802147097729970
Root 6 : 12.724321942167750
Root 7 : 14.253009784553580
Root 8 : 14.561236483995780
Root 9 : 14.561236483998490
Root 10 : 14.697867091639820
Root 11 : 14.697867092442090
Root 12 : 15.454472239388270
Root 13 : 15.904159310084320
Root 14 : 16.123273030628300
Root 15 : 16.123273030629750
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001026532181975
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001152824521107
Root 8 not converged, maximum delta is 0.007277539970411
Root 9 not converged, maximum delta is 0.007277539970419
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.394381680183570
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.394381914292945
Root 12 not converged, maximum delta is 0.001400700214051
Root 13 not converged, maximum delta is 0.001232550006846
Root 14 not converged, maximum delta is 0.003003479551387
Root 15 not converged, maximum delta is 0.003003479551387
Excitation Energies [eV] at current iteration:
Root 1 : -3.273672853114455 Change is -0.000044013681992
Root 2 : 6.733586604238782 Change is -0.000147714225260
Root 3 : 9.005874025570135 Change is -0.000065358644264
Root 4 : 10.581898144719740 Change is -0.000055942935330
Root 5 : 10.802062728452250 Change is -0.000084369277718
Root 6 : 12.724213222384790 Change is -0.000108719782963
Root 7 : 14.252736547711430 Change is -0.000273236842155
Root 8 : 14.561150197399830 Change is -0.000086286595947
Root 9 : 14.561150197402580 Change is -0.000086286595911
Root 10 : 14.697779983699910 Change is -0.000087108742179
Root 11 : 14.697779983741680 Change is -0.000087107898146
Root 12 : 15.454171983744440 Change is -0.000300255643833
Root 13 : 15.903979458988450 Change is -0.000179851095878
Root 14 : 16.123263323908140 Change is -0.000009706720159
Root 15 : 16.123263323909580 Change is -0.000009706720171
Iteration 3 Dimension 40 NMult 30 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.020134745295920
Root 9 not converged, maximum delta is 0.020134745295920
Root 10 not converged, maximum delta is 0.028960477565501
Root 11 not converged, maximum delta is 0.028960812018972
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.273672885223047 Change is -0.000000032108593
Root 2 : 6.733584801186774 Change is -0.000001803052008
Root 3 : 9.005873934016805 Change is -0.000000091553330
Root 4 : 10.581898053058390 Change is -0.000000091661345
Root 5 : 10.802062713581680 Change is -0.000000014870573
Root 6 : 12.724212458450760 Change is -0.000000763934022
Root 7 : 14.252734691970820 Change is -0.000001855740607
Root 8 : 14.561150138105800 Change is -0.000000059294031
Root 9 : 14.561150138108530 Change is -0.000000059294049
Root 10 : 14.697779937123780 Change is -0.000000046576134
Root 11 : 14.697779937143790 Change is -0.000000046597885
Root 12 : 15.454171601586400 Change is -0.000000382158033
Root 13 : 15.903979245107180 Change is -0.000000213881265
Root 14 : 16.123263309089470 Change is -0.000000014818665
Root 15 : 16.123263309090850 Change is -0.000000014818725
Iteration 4 Dimension 42 NMult 40 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.008069597953460
Root 9 not converged, maximum delta is 0.008069597953461
Root 10 not converged, maximum delta is 0.034428765293747
Root 11 not converged, maximum delta is 0.034429079075333
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.001854088830331
Root 15 not converged, maximum delta is 0.001854088830280
Excitation Energies [eV] at current iteration:
Root 1 : -3.273672885223029 Change is 0.000000000000018
Root 2 : 6.733584801186768 Change is -0.000000000000006
Root 3 : 9.005873934016812 Change is 0.000000000000006
Root 4 : 10.581898053058410 Change is 0.000000000000012
Root 5 : 10.802062713581650 Change is -0.000000000000030
Root 6 : 12.724212458450830 Change is 0.000000000000066
Root 7 : 14.252734691970850 Change is 0.000000000000036
Root 8 : 14.561150138105840 Change is 0.000000000000042
Root 9 : 14.561150138108580 Change is 0.000000000000048
Root 10 : 14.697779937024140 Change is -0.000000000099641
Root 11 : 14.697779937033560 Change is -0.000000000110227
Root 12 : 15.454171601586400 Change is 0.000000000000000
Root 13 : 15.903979245107280 Change is 0.000000000000103
Root 14 : 16.123263309089430 Change is -0.000000000000042
Root 15 : 16.123263309090890 Change is 0.000000000000036
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.44D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.8879 23.8918 3.9414
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 1.2388 1.5347 0.4784
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 -0.3145 1.4110 0.0000 2.0899 0.8255
15 1.4110 0.3145 0.0000 2.0899 0.8255
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0717 0.0051 0.0138
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1871 0.0350 0.0499
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.1331 -0.5973 0.0000 0.3745 0.4213
15 -0.5973 -0.1331 0.0000 0.3745 0.4213
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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 2.1727 0.4843 0.0000
15 0.4843 -2.1727 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5213 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.6879 -0.6879 0.1785 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3614 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.1804 -0.1804 -4.4084 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.4843 -2.1727
15 0.0000 0.0000 0.0000 0.0000 -2.1727 -0.4843
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 483.2724 -483.2724 0.0000 0.0000
15 -483.2724 483.2724 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3502 0.3502 0.2335
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2318 -0.2318 -0.1545
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 -0.0419 -0.8428 0.0000 0.8846 0.5898
15 -0.8428 -0.0419 0.0000 0.8846 0.5898
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.2737 eV -378.73 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70345
1B -> 2B -0.70345
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00261484454
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7336 eV 184.13 nm f=3.9414 <S**2>=0.000
1A -> 2A 0.65665
1A -> 4A 0.25535
1B -> 2B 0.65665
1B -> 4B 0.25535
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.0059 eV 137.67 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70573
1B -> 3B -0.70573
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5819 eV 117.17 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70265
1B -> 4B 0.70265
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.8021 eV 114.78 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70658
1B -> 3B 0.70658
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.7242 eV 97.44 nm f=0.4784 <S**2>=0.000
1A -> 2A 0.24960
1A -> 4A -0.65795
1B -> 2B 0.24960
1B -> 4B -0.65795
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.2527 eV 86.99 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70639
1B -> 5B 0.70639
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5612 eV 85.15 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70675
1B -> 6B 0.70600
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5612 eV 85.15 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70675
1B -> 7B -0.70600
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.6978 eV 84.36 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.42787
1A -> 9A -0.56256
1B -> 8B 0.11412
1B -> 9B 0.69751
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.6978 eV 84.36 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.56256
1A -> 9A -0.42787
1B -> 8B 0.69751
1B -> 9B -0.11412
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.4542 eV 80.23 nm f=0.0000 <S**2>=2.000
1A -> 10A 0.70652
1B -> 10B -0.70652
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9040 eV 77.96 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70672
1B -> 5B -0.70672
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1233 eV 76.90 nm f=0.8255 <S**2>=0.000
1A -> 6A 0.48989
1A -> 7A -0.50990
1B -> 6B 0.51853
1B -> 7B -0.48075
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.1233 eV 76.90 nm f=0.8255 <S**2>=0.000
1A -> 6A 0.50990
1A -> 7A 0.48989
1B -> 6B 0.48075
1B -> 7B 0.51853
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:06:42 2021, MaxMem= 33554432 cpu: 4.1
(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 Tue Feb 23 10:06:42 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:06:42 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:06:42 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:06:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:06:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.718037075161105
Leave Link 401 at Tue Feb 23 10:06:43 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14337701.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.881174896850387
DIIS: error= 8.32D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.881174896850387 IErMin= 1 ErrMin= 8.32D-05
ErrMax= 8.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-07 BMatP= 5.08D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.259 Goal= None Shift= 0.000
Gap= 1.259 Goal= None Shift= 0.000
RMSDP=1.48D-05 MaxDP=2.80D-04 OVMax= 4.33D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.881175160368534 Delta-E= -0.000000263518 Rises=F Damp=F
DIIS: error= 7.82D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.881175160368534 IErMin= 2 ErrMin= 7.82D-06
ErrMax= 7.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-09 BMatP= 5.08D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.649D-01 0.106D+01
Coeff: -0.649D-01 0.106D+01
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=2.10D-06 MaxDP=3.70D-05 DE=-2.64D-07 OVMax= 4.64D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.881175174289598 Delta-E= -0.000000013921 Rises=F Damp=F
DIIS: error= 7.17D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.881175174289598 IErMin= 1 ErrMin= 7.17D-05
ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 2.02D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=2.10D-06 MaxDP=3.70D-05 DE=-1.39D-08 OVMax= 5.51D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.881175186737655 Delta-E= -0.000000012448 Rises=F Damp=F
DIIS: error= 9.35D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.881175186737655 IErMin= 2 ErrMin= 9.35D-06
ErrMax= 9.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 2.02D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.224D-01 0.102D+01
Coeff: -0.224D-01 0.102D+01
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=1.56D-06 MaxDP=3.67D-05 DE=-1.24D-08 OVMax= 1.97D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.881175157052879 Delta-E= 0.000000029685 Rises=F Damp=F
DIIS: error= 4.67D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.881175186737655 IErMin= 2 ErrMin= 9.35D-06
ErrMax= 4.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-08 BMatP= 1.95D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D-01 0.854D+00 0.174D+00
Coeff: -0.276D-01 0.854D+00 0.174D+00
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=1.31D-06 MaxDP=2.94D-05 DE= 2.97D-08 OVMax= 1.65D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.881175188024371 Delta-E= -0.000000030971 Rises=F Damp=F
DIIS: error= 5.91D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.881175188024371 IErMin= 4 ErrMin= 5.91D-07
ErrMax= 5.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-12 BMatP= 1.95D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.136D-02-0.573D-01-0.240D-02 0.106D+01
Coeff: 0.136D-02-0.573D-01-0.240D-02 0.106D+01
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=3.89D-08 MaxDP=1.25D-06 DE=-3.10D-08 OVMax= 5.66D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.881175188042533 Delta-E= -0.000000000018 Rises=F Damp=F
DIIS: error= 7.09D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.881175188042533 IErMin= 4 ErrMin= 5.91D-07
ErrMax= 7.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-12 BMatP= 4.22D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.213D-02-0.868D-01-0.486D-02 0.146D+01-0.375D+00
Coeff: 0.213D-02-0.868D-01-0.486D-02 0.146D+01-0.375D+00
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=4.38D-08 MaxDP=1.03D-06 DE=-1.82D-11 OVMax= 5.53D-06
Cycle 8 Pass 1 IDiag 1:
E=-0.881175188025548 Delta-E= 0.000000000017 Rises=F Damp=F
DIIS: error= 3.68D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.881175188042533 IErMin= 6 ErrMin= 3.68D-08
ErrMax= 3.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-14 BMatP= 4.22D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.160D-03 0.686D-02 0.197D-03-0.137D+00-0.234D-01 0.115D+01
Coeff: -0.160D-03 0.686D-02 0.197D-03-0.137D+00-0.234D-01 0.115D+01
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=2.75D-09 MaxDP=7.72D-08 DE= 1.70D-11 OVMax= 3.04D-07
SCF Done: E(UCAM-B3LYP) = -0.881175188026 A.U. after 8 cycles
NFock= 8 Conv=0.27D-08 -V/T= 2.1028
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.990450370432D-01 PE=-2.066480749059D+00 EE= 2.505740602496D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:06:44 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12345407D+02
**** Warning!!: The smallest alpha delta epsilon is 0.96922681D-01
**** Warning!!: The largest beta MO coefficient is 0.12345407D+02
**** Warning!!: The smallest beta delta epsilon is 0.96922681D-01
Leave Link 801 at Tue Feb 23 10:06:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -3.303310066608845
Root 2 : 6.735690369311767
Root 3 : 8.991902759866466
Root 4 : 10.575528361556530
Root 5 : 10.778706090968210
Root 6 : 12.741331395781350
Root 7 : 14.289884650471300
Root 8 : 14.558715970496460
Root 9 : 14.558715970499070
Root 10 : 14.679874049882820
Root 11 : 14.679874050316790
Root 12 : 15.346879876107330
Root 13 : 15.937962237123340
Root 14 : 16.118826910933760
Root 15 : 16.118826910937710
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001059037670148
Root 8 not converged, maximum delta is 0.044397254814133
Root 9 not converged, maximum delta is 0.044397254814160
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.442310170576528
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.442310327937523
Root 12 not converged, maximum delta is 0.001329296951564
Root 13 not converged, maximum delta is 0.001129217328548
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.303357307785073 Change is -0.000047241176228
Root 2 : 6.735551608836713 Change is -0.000138760475055
Root 3 : 8.991837881675490 Change is -0.000064878190977
Root 4 : 10.575479227863420 Change is -0.000049133693105
Root 5 : 10.778622758886330 Change is -0.000083332081876
Root 6 : 12.741232132095920 Change is -0.000099263685435
Root 7 : 14.289654383972630 Change is -0.000230266498664
Root 8 : 14.558632428989920 Change is -0.000083541506543
Root 9 : 14.558632428992560 Change is -0.000083541506513
Root 10 : 14.679790440919000 Change is -0.000083609397791
Root 11 : 14.679790440922620 Change is -0.000083608960201
Root 12 : 15.346603407613760 Change is -0.000276468493572
Root 13 : 15.937820638458360 Change is -0.000141598664976
Root 14 : 16.118789760167180 Change is -0.000037150766576
Root 15 : 16.118789760171080 Change is -0.000037150766631
Iteration 3 Dimension 37 NMult 30 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.046137381797362
Root 9 not converged, maximum delta is 0.046137381797369
Root 10 not converged, maximum delta is 0.131620646253822
Root 11 not converged, maximum delta is 0.131620636854483
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.005170284101513
Root 15 not converged, maximum delta is 0.005170284101514
Excitation Energies [eV] at current iteration:
Root 1 : -3.303357338680005 Change is -0.000000030894932
Root 2 : 6.735551608836743 Change is 0.000000000000030
Root 3 : 8.991837811423457 Change is -0.000000070252034
Root 4 : 10.575479158576710 Change is -0.000000069286711
Root 5 : 10.778622749370750 Change is -0.000000009515587
Root 6 : 12.741232132095920 Change is 0.000000000000000
Root 7 : 14.289653173042790 Change is -0.000001210929848
Root 8 : 14.558632380820620 Change is -0.000000048169301
Root 9 : 14.558632380823220 Change is -0.000000048169338
Root 10 : 14.679790422042890 Change is -0.000000018876108
Root 11 : 14.679790422048390 Change is -0.000000018874229
Root 12 : 15.346603096971370 Change is -0.000000310642389
Root 13 : 15.937820487918240 Change is -0.000000150540124
Root 14 : 16.118789760081090 Change is -0.000000000086088
Root 15 : 16.118789760085110 Change is -0.000000000085974
Iteration 4 Dimension 39 NMult 37 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.006317511874591
Root 9 not converged, maximum delta is 0.006317511874593
Root 10 not converged, maximum delta is 0.001099210020722
Root 11 not converged, maximum delta is 0.001099210084550
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.303357338679989 Change is 0.000000000000015
Root 2 : 6.735551608836640 Change is -0.000000000000103
Root 3 : 8.991837811423480 Change is 0.000000000000024
Root 4 : 10.575479158576750 Change is 0.000000000000042
Root 5 : 10.778622749370740 Change is -0.000000000000006
Root 6 : 12.741232132095930 Change is 0.000000000000018
Root 7 : 14.289653173042800 Change is 0.000000000000012
Root 8 : 14.558632380819700 Change is -0.000000000000912
Root 9 : 14.558632380822410 Change is -0.000000000000810
Root 10 : 14.679790422042860 Change is -0.000000000000030
Root 11 : 14.679790422048410 Change is 0.000000000000018
Root 12 : 15.346603096971350 Change is -0.000000000000024
Root 13 : 15.937820487918260 Change is 0.000000000000024
Root 14 : 16.118789740189330 Change is -0.000000019891761
Root 15 : 16.118789740193350 Change is -0.000000019891761
Convergence on energies, max DE= 1.99D-08.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.67D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.9409 24.4120 4.0284
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 1.2834 1.6470 0.5141
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 0.3433 1.4040 0.0000 2.0890 0.8249
15 1.4040 -0.3433 0.0000 2.0890 0.8249
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0678 0.0046 0.0124
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1844 0.0340 0.0484
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 -0.1454 -0.5945 0.0000 0.3746 0.4216
15 -0.5945 0.1454 0.0000 0.3746 0.4216
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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 2.1908 -0.5357 0.0000
15 -0.5357 -2.1908 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4995 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.6888 -0.6888 0.1565 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3589 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.1730 -0.1730 -4.4745 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -0.5357 -2.1908
15 0.0000 0.0000 0.0000 0.0000 -2.1908 0.5357
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 -531.8891 531.8891 0.0000 0.0000
15 531.8891 -531.8891 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3349 0.3349 0.2232
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2366 -0.2366 -0.1578
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 -0.0499 -0.8347 0.0000 0.8846 0.5897
15 -0.8347 -0.0499 0.0000 0.8846 0.5897
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.3034 eV -375.33 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70346
1B -> 2B -0.70346
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00257134177
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7356 eV 184.07 nm f=4.0284 <S**2>=0.000
1A -> 2A 0.65582
1A -> 4A -0.25749
1B -> 2B 0.65582
1B -> 4B -0.25749
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 8.9918 eV 137.89 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70578
1B -> 3B -0.70578
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5755 eV 117.24 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70268
1B -> 4B -0.70268
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.7786 eV 115.03 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70661
1B -> 3B 0.70661
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.7412 eV 97.31 nm f=0.5141 <S**2>=0.000
1A -> 2A 0.25164
1A -> 4A 0.65706
1B -> 2B 0.25164
1B -> 4B 0.65706
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.2897 eV 86.77 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70644
1B -> 5B 0.70644
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5586 eV 85.16 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.65985
1A -> 7A -0.25326
1B -> 6B 0.69018
1B -> 7B -0.15233
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5586 eV 85.16 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.25326
1A -> 7A 0.65985
1B -> 6B -0.15233
1B -> 7B -0.69018
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.6798 eV 84.46 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.35233
1A -> 9A 0.61271
1B -> 8B -0.38889
1B -> 9B -0.59018
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.6798 eV 84.46 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.61271
1A -> 9A 0.35233
1B -> 8B -0.59018
1B -> 9B 0.38889
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.3466 eV 80.79 nm f=0.0000 <S**2>=2.000
1A -> 10A 0.70656
1B -> 10B -0.70656
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9378 eV 77.79 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70674
1B -> 5B -0.70674
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1188 eV 76.92 nm f=0.8249 <S**2>=0.000
1A -> 6A 0.61505
1A -> 7A 0.34887
1B -> 6B 0.70548
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.1188 eV 76.92 nm f=0.8249 <S**2>=0.000
1A -> 6A -0.34887
1A -> 7A 0.61505
1B -> 7B 0.70548
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:06:48 2021, MaxMem= 33554432 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 69 7.464418
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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 3.950000( 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 Tue Feb 23 10:06:48 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:06:48 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:06:49 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:06:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:06:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.717431765376229
Leave Link 401 at Tue Feb 23 10:06:49 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14337646.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.880086874944176
DIIS: error= 8.05D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.880086874944176 IErMin= 1 ErrMin= 8.05D-05
ErrMax= 8.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 4.43D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.259 Goal= None Shift= 0.000
Gap= 1.259 Goal= None Shift= 0.000
RMSDP=1.62D-05 MaxDP=2.62D-04 OVMax= 4.15D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.880087119796918 Delta-E= -0.000000244853 Rises=F Damp=F
DIIS: error= 7.78D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.880087119796918 IErMin= 2 ErrMin= 7.78D-06
ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-09 BMatP= 4.43D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.705D-01 0.107D+01
Coeff: -0.705D-01 0.107D+01
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=2.13D-06 MaxDP=3.37D-05 DE=-2.45D-07 OVMax= 4.48D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.880086134387258 Delta-E= 0.000000985410 Rises=F Damp=F
DIIS: error= 6.36D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.880086134387258 IErMin= 1 ErrMin= 6.36D-05
ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 1.59D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=2.13D-06 MaxDP=3.37D-05 DE= 9.85D-07 OVMax= 4.18D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.880086146502756 Delta-E= -0.000000012115 Rises=F Damp=F
DIIS: error= 2.18D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.880086146502756 IErMin= 2 ErrMin= 2.18D-06
ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-10 BMatP= 1.59D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.376D-01 0.104D+01
Coeff: -0.376D-01 0.104D+01
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=2.03D-07 MaxDP=2.45D-06 DE=-1.21D-08 OVMax= 4.42D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.880086146566715 Delta-E= -0.000000000064 Rises=F Damp=F
DIIS: error= 1.49D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.880086146566715 IErMin= 3 ErrMin= 1.49D-07
ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-13 BMatP= 3.37D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.204D-02-0.787D-01 0.108D+01
Coeff: 0.204D-02-0.787D-01 0.108D+01
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=2.27D-08 MaxDP=3.15D-07 DE=-6.40D-11 OVMax= 3.85D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.880086146566909 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.98D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.880086146566909 IErMin= 4 ErrMin= 3.98D-09
ErrMax= 3.98D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-15 BMatP= 8.71D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.132D-03 0.553D-02-0.909D-01 0.109D+01
Coeff: -0.132D-03 0.553D-02-0.909D-01 0.109D+01
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=1.09D-09 MaxDP=2.49D-08 DE=-1.95D-13 OVMax= 4.11D-08
SCF Done: E(UCAM-B3LYP) = -0.880086146567 A.U. after 6 cycles
NFock= 6 Conv=0.11D-08 -V/T= 2.0993
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.005607226819D-01 PE=-2.063976265516D+00 EE= 2.493604827000D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:06:50 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12346496D+02
**** Warning!!: The smallest alpha delta epsilon is 0.95295839D-01
**** Warning!!: The largest beta MO coefficient is 0.12346495D+02
**** Warning!!: The smallest beta delta epsilon is 0.95295839D-01
Leave Link 801 at Tue Feb 23 10:06:50 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -3.331831575943117
Root 2 : 6.737804448631648
Root 3 : 8.980417678091195
Root 4 : 10.568802129311690
Root 5 : 10.758088685982570
Root 6 : 12.758946047365840
Root 7 : 14.321534245116260
Root 8 : 14.555640336638580
Root 9 : 14.555640336641170
Root 10 : 14.663292307553640
Root 11 : 14.663292307570650
Root 12 : 15.248143580894230
Root 13 : 15.966366691252210
Root 14 : 16.113929477755110
Root 15 : 16.113929477759360
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001218919237462
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001028162283506
Root 7 has converged.
Root 8 not converged, maximum delta is 0.091068699711007
Root 9 not converged, maximum delta is 0.091068699711014
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.451401166225205
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.451401259750688
Root 12 not converged, maximum delta is 0.001227309133667
Root 13 not converged, maximum delta is 0.001023446812236
Root 14 not converged, maximum delta is 0.001470633231376
Root 15 not converged, maximum delta is 0.001470633231375
Excitation Energies [eV] at current iteration:
Root 1 : -3.331857663846037 Change is -0.000026087902920
Root 2 : 6.737654187560765 Change is -0.000150261070883
Root 3 : 8.980353402045317 Change is -0.000064276045877
Root 4 : 10.568758566304370 Change is -0.000043563007324
Root 5 : 10.758006175023800 Change is -0.000082510958772
Root 6 : 12.758841741736250 Change is -0.000104305629592
Root 7 : 14.321338294353200 Change is -0.000195950763062
Root 8 : 14.555542426744080 Change is -0.000097909894505
Root 9 : 14.555542426746510 Change is -0.000097909894656
Root 10 : 14.663208786758840 Change is -0.000083520811811
Root 11 : 14.663208786760420 Change is -0.000083520793220
Root 12 : 15.247887903708280 Change is -0.000255677185952
Root 13 : 15.966255329289140 Change is -0.000111361963063
Root 14 : 16.113897658504880 Change is -0.000031819250227
Root 15 : 16.113897658509110 Change is -0.000031819250251
Iteration 3 Dimension 40 NMult 30 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.091870039908788
Root 9 not converged, maximum delta is 0.091870039908791
Root 10 not converged, maximum delta is 0.288171970777695
Root 11 not converged, maximum delta is 0.288171965988115
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.057058551460846
Root 15 not converged, maximum delta is 0.057058551460839
Excitation Energies [eV] at current iteration:
Root 1 : -3.331857663944795 Change is -0.000000000098759
Root 2 : 6.737653145442385 Change is -0.000001042118380
Root 3 : 8.980353402045317 Change is 0.000000000000000
Root 4 : 10.568758487678060 Change is -0.000000078626308
Root 5 : 10.758006172752140 Change is -0.000000002271658
Root 6 : 12.758839654009740 Change is -0.000002087726514
Root 7 : 14.321338294353000 Change is -0.000000000000199
Root 8 : 14.555542375381280 Change is -0.000000051362802
Root 9 : 14.555542375383920 Change is -0.000000051362597
Root 10 : 14.663208753019770 Change is -0.000000033739074
Root 11 : 14.663208753022060 Change is -0.000000033738361
Root 12 : 15.247887329619080 Change is -0.000000574089197
Root 13 : 15.966255224468660 Change is -0.000000104820482
Root 14 : 16.113897623466500 Change is -0.000000035038382
Root 15 : 16.113897623470820 Change is -0.000000035038285
Iteration 4 Dimension 42 NMult 40 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.002957318489295
Root 9 not converged, maximum delta is 0.002957318489295
Root 10 not converged, maximum delta is 0.001096166730592
Root 11 not converged, maximum delta is 0.001096140921354
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.056124444265120
Root 15 not converged, maximum delta is 0.056124444265119
Excitation Energies [eV] at current iteration:
Root 1 : -3.331857663944835 Change is -0.000000000000039
Root 2 : 6.737653145442398 Change is 0.000000000000012
Root 3 : 8.980353402045322 Change is 0.000000000000006
Root 4 : 10.568758487678020 Change is -0.000000000000036
Root 5 : 10.758006172752140 Change is 0.000000000000000
Root 6 : 12.758839654009750 Change is 0.000000000000012
Root 7 : 14.321338294353010 Change is 0.000000000000006
Root 8 : 14.555542375381360 Change is 0.000000000000079
Root 9 : 14.555542375383900 Change is -0.000000000000018
Root 10 : 14.663208752947790 Change is -0.000000000071980
Root 11 : 14.663208752950690 Change is -0.000000000071364
Root 12 : 15.247887329619070 Change is -0.000000000000012
Root 13 : 15.966255224468690 Change is 0.000000000000030
Root 14 : 16.113897623466480 Change is -0.000000000000018
Root 15 : 16.113897623470740 Change is -0.000000000000085
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.9925 24.9254 4.1144
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 1.3310 1.7717 0.5538
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 1.1018 0.9349 0.0000 2.0881 0.8244
15 0.9349 -1.1018 0.0000 2.0881 0.8244
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0637 0.0041 0.0109
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1808 0.0327 0.0465
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 -0.4668 -0.3961 0.0000 0.3747 0.4219
15 -0.3961 0.4668 0.0000 0.3747 0.4219
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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 1.4782 -1.7421 0.0000
15 -1.7421 -1.4782 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4756 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.6900 -0.6900 0.1333 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3498 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.1655 -0.1655 -4.5399 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -1.7421 -1.4782
15 0.0000 0.0000 0.0000 0.0000 -1.4782 1.7421
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 -1151.7911 1151.7910 0.0000 -0.0001
15 1151.7910 -1151.7911 0.0000 -0.0001
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3181 0.3181 0.2121
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2407 -0.2407 -0.1605
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 -0.5143 -0.3703 0.0000 0.8846 0.5897
15 -0.3703 -0.5143 0.0000 0.8846 0.5897
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.3319 eV -372.12 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70347
1B -> 2B -0.70347
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00252966804
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7377 eV 184.02 nm f=4.1144 <S**2>=0.000
1A -> 2A 0.65493
1A -> 4A -0.25971
1B -> 2B 0.65493
1B -> 4B -0.25971
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 8.9804 eV 138.06 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70581
1B -> 3B -0.70581
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5688 eV 117.31 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70271
1B -> 4B -0.70271
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.7580 eV 115.25 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70663
1B -> 3B 0.70663
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.7588 eV 97.18 nm f=0.5538 <S**2>=0.000
1A -> 2A 0.25379
1A -> 4A 0.65619
1B -> 2B 0.25379
1B -> 4B 0.65619
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.3213 eV 86.57 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70648
1B -> 5B 0.70648
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5555 eV 85.18 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.24064
1A -> 7A -0.66456
1B -> 6B 0.54858
1B -> 7B 0.44565
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5555 eV 85.18 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.66456
1A -> 7A -0.24064
1B -> 6B -0.44565
1B -> 7B 0.54858
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.6632 eV 84.55 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.47808
1A -> 9A -0.52056
1B -> 8B 0.70671
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.6632 eV 84.55 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.52056
1A -> 9A 0.47808
1B -> 9B 0.70671
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.2479 eV 81.31 nm f=0.0000 <S**2>=2.000
1A -> 10A 0.70660
1B -> 10B -0.70660
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9663 eV 77.65 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70677
1B -> 5B -0.70677
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1139 eV 76.94 nm f=0.8244 <S**2>=0.000
1A -> 6A 0.47715
1A -> 7A 0.52185
1B -> 6B 0.67779
1B -> 7B 0.20150
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.1139 eV 76.94 nm f=0.8244 <S**2>=0.000
1A -> 6A 0.52185
1A -> 7A -0.47715
1B -> 6B 0.20150
1B -> 7B -0.67779
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:06:54 2021, MaxMem= 33554432 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 70 7.558905
Leave Link 108 at Tue Feb 23 10:06:54 2021, 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 Tue Feb 23 10:06:54 2021, 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Feb 23 10:06:54 2021, 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
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 69 69 69 69 69 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Tue Feb 23 10:06:55 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Feb 23 10:06:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 23 10:06:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-7165.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.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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=20419 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor=20419 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=-0.716855520797212
Leave Link 401 at Tue Feb 23 10:06:55 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=14337592.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919
LenX= 21164919 LenY= 21159578
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.879041656561508
DIIS: error= 7.54D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.879041656561508 IErMin= 1 ErrMin= 7.54D-05
ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-07 BMatP= 3.84D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.259 Goal= None Shift= 0.000
Gap= 1.259 Goal= None Shift= 0.000
RMSDP=1.81D-05 MaxDP=2.45D-04 OVMax= 4.00D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.879041886956705 Delta-E= -0.000000230395 Rises=F Damp=F
DIIS: error= 7.79D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.879041886956705 IErMin= 2 ErrMin= 7.79D-06
ErrMax= 7.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 3.84D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.773D-01 0.108D+01
Coeff: -0.773D-01 0.108D+01
Gap= 0.094 Goal= None Shift= 0.000
Gap= 0.094 Goal= None Shift= 0.000
RMSDP=2.16D-06 MaxDP=3.14D-05 DE=-2.30D-07 OVMax= 4.40D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.879040360770605 Delta-E= 0.000001526186 Rises=F Damp=F
DIIS: error= 5.01D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.879040360770605 IErMin= 1 ErrMin= 5.01D-05
ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.17D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.094 Goal= None Shift= 0.000
Gap= 0.094 Goal= None Shift= 0.000
RMSDP=2.16D-06 MaxDP=3.14D-05 DE= 1.53D-06 OVMax= 4.76D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.879040372527262 Delta-E= -0.000000011757 Rises=F Damp=F
DIIS: error= 2.28D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.879040372527262 IErMin= 2 ErrMin= 2.28D-06
ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 1.17D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.454D-01 0.105D+01
Coeff: -0.454D-01 0.105D+01
Gap= 0.094 Goal= None Shift= 0.000
Gap= 0.094 Goal= None Shift= 0.000
RMSDP=3.52D-07 MaxDP=5.77D-06 DE=-1.18D-08 OVMax= 1.92D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.879040372430464 Delta-E= 0.000000000097 Rises=F Damp=F
DIIS: error= 4.22D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.879040372527262 IErMin= 2 ErrMin= 2.28D-06
ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 3.61D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.290D-01 0.655D+00 0.374D+00
Coeff: -0.290D-01 0.655D+00 0.374D+00
Gap= 0.094 Goal= None Shift= 0.000
Gap= 0.094 Goal= None Shift= 0.000
RMSDP=2.36D-07 MaxDP=6.17D-06 DE= 9.68D-11 OVMax= 3.37D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.879040372336478 Delta-E= 0.000000000094 Rises=F Damp=F
DIIS: error= 5.80D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.879040372527262 IErMin= 2 ErrMin= 2.28D-06
ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-10 BMatP= 2.61D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.188D-02 0.252D-01 0.557D+00 0.420D+00
Coeff: -0.188D-02 0.252D-01 0.557D+00 0.420D+00
Gap= 0.094 Goal= None Shift= 0.000
Gap= 0.094 Goal= None Shift= 0.000
RMSDP=1.67D-07 MaxDP=5.55D-06 DE= 9.40D-11 OVMax= 2.95D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.879040372874930 Delta-E= -0.000000000538 Rises=F Damp=F
DIIS: error= 3.04D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.879040372874930 IErMin= 2 ErrMin= 2.28D-06
ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 2.61D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.265D-02-0.877D-01 0.826D+00 0.679D+00-0.419D+00
Coeff: 0.265D-02-0.877D-01 0.826D+00 0.679D+00-0.419D+00
Gap= 0.094 Goal= None Shift= 0.000
Gap= 0.094 Goal= None Shift= 0.000
RMSDP=1.80D-07 MaxDP=4.42D-06 DE=-5.38D-10 OVMax= 2.35D-05
Cycle 8 Pass 1 IDiag 1:
E=-0.879040372612894 Delta-E= 0.000000000262 Rises=F Damp=F
DIIS: error= 1.20D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.879040372874930 IErMin= 6 ErrMin= 1.20D-08
ErrMax= 1.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-15 BMatP= 1.50D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.144D-03 0.549D-02-0.641D-01-0.521D-01 0.281D-01 0.108D+01
Coeff: -0.144D-03 0.549D-02-0.641D-01-0.521D-01 0.281D-01 0.108D+01
Gap= 0.094 Goal= None Shift= 0.000
Gap= 0.094 Goal= None Shift= 0.000
RMSDP=1.29D-09 MaxDP=3.42D-08 DE= 2.62D-10 OVMax= 9.67D-08
SCF Done: E(UCAM-B3LYP) = -0.879040372613 A.U. after 8 cycles
NFock= 8 Conv=0.13D-08 -V/T= 2.0960
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.020307101703D-01 PE=-2.061553015446D+00 EE= 2.481876305153D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Feb 23 10:06:56 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12346943D+02
**** Warning!!: The smallest alpha delta epsilon is 0.93724034D-01
**** Warning!!: The largest beta MO coefficient is 0.12346943D+02
**** Warning!!: The smallest beta delta epsilon is 0.93724034D-01
Leave Link 801 at Tue Feb 23 10:06:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
Ignoring spin specification with unrestricted ground state.
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 240 roots to seek: 15 dimension of matrix: 138
Iteration 1 Dimension 15 NMult 0 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -3.359181806628253
Root 2 : 6.739995606347561
Root 3 : 8.971356020181435
Root 4 : 10.561521816565110
Root 5 : 10.740210198380190
Root 6 : 12.776777115174720
Root 7 : 14.348427660133940
Root 8 : 14.552081860187170
Root 9 : 14.552081860193250
Root 10 : 14.647993490440550
Root 11 : 14.647993490467580
Root 12 : 15.157877644574660
Root 13 : 15.989856345646930
Root 14 : 16.108684029163990
Root 15 : 16.108684029167910
Iteration 2 Dimension 30 NMult 15 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001108563293262
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001479332323962
Root 7 has converged.
Root 8 not converged, maximum delta is 0.030778828178696
Root 9 not converged, maximum delta is 0.030778828178704
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.338959529139243
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.338959507160806
Root 12 not converged, maximum delta is 0.001143480656604
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.359235894332177 Change is -0.000054087703924
Root 2 : 6.739855520236001 Change is -0.000140086111559
Root 3 : 8.971292033978468 Change is -0.000063986202967
Root 4 : 10.561482126297560 Change is -0.000039690267554
Root 5 : 10.740128442501600 Change is -0.000081755878583
Root 6 : 12.776664312466990 Change is -0.000112802707737
Root 7 : 14.348250656610460 Change is -0.000177003523491
Root 8 : 14.551980881574130 Change is -0.000100978613040
Root 9 : 14.551980881580050 Change is -0.000100978613203
Root 10 : 14.647907542208180 Change is -0.000085948259393
Root 11 : 14.647907542209250 Change is -0.000085948231303
Root 12 : 15.157639793985340 Change is -0.000237850589319
Root 13 : 15.989768143652410 Change is -0.000088201994528
Root 14 : 16.108675230299530 Change is -0.000008798864465
Root 15 : 16.108675230303430 Change is -0.000008798864477
Iteration 3 Dimension 37 NMult 30 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.030383838778582
Root 9 not converged, maximum delta is 0.030383838778578
Root 10 not converged, maximum delta is 0.096721195954688
Root 11 not converged, maximum delta is 0.096721204796599
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.001674191988162
Root 15 not converged, maximum delta is 0.001674191988164
Excitation Energies [eV] at current iteration:
Root 1 : -3.359235895163219 Change is -0.000000000831042
Root 2 : 6.739854885070184 Change is -0.000000635165817
Root 3 : 8.971292033978475 Change is 0.000000000000006
Root 4 : 10.561482034798160 Change is -0.000000091499392
Root 5 : 10.740128442501610 Change is 0.000000000000006
Root 6 : 12.776660328955860 Change is -0.000003983511126
Root 7 : 14.348250656610420 Change is -0.000000000000030
Root 8 : 14.551980840883180 Change is -0.000000040690956
Root 9 : 14.551980840889210 Change is -0.000000040690835
Root 10 : 14.647907491083610 Change is -0.000000051124573
Root 11 : 14.647907491084640 Change is -0.000000051124609
Root 12 : 15.157639088547820 Change is -0.000000705437524
Root 13 : 15.989768143652420 Change is 0.000000000000012
Root 14 : 16.108675230244240 Change is -0.000000000055280
Root 15 : 16.108675230248180 Change is -0.000000000055255
Iteration 4 Dimension 39 NMult 37 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.004311590970248
Root 9 not converged, maximum delta is 0.004311590970251
Root 10 not converged, maximum delta is 0.111311174049765
Root 11 not converged, maximum delta is 0.111311175649676
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.359235895163156 Change is 0.000000000000063
Root 2 : 6.739854885070197 Change is 0.000000000000012
Root 3 : 8.971292033978475 Change is 0.000000000000000
Root 4 : 10.561482034798150 Change is -0.000000000000012
Root 5 : 10.740128442501590 Change is -0.000000000000024
Root 6 : 12.776660328955840 Change is -0.000000000000018
Root 7 : 14.348250656610360 Change is -0.000000000000060
Root 8 : 14.551980840882270 Change is -0.000000000000906
Root 9 : 14.551980840888250 Change is -0.000000000000961
Root 10 : 14.647907491083650 Change is 0.000000000000042
Root 11 : 14.647907491084530 Change is -0.000000000000103
Root 12 : 15.157639088547820 Change is 0.000000000000006
Root 13 : 15.989768143652400 Change is -0.000000000000018
Root 14 : 16.108675216134010 Change is -0.000000014110230
Root 15 : 16.108675216137980 Change is -0.000000014110200
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.66D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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 0.0000 0.0000 0.0000
2 0.0000 0.0000 5.0443 25.4445 4.2015
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 1.3808 1.9067 0.5968
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 1.2736 0.6821 0.0000 2.0874 0.8238
15 0.6821 -1.2736 0.0000 2.0874 0.8238
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0599 0.0036 0.0097
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1769 0.0313 0.0444
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 -0.5397 -0.2891 0.0000 0.3749 0.4222
15 -0.2891 0.5397 0.0000 0.3749 0.4222
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 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 1.0925 -2.0400 0.0000
15 -2.0400 -1.0925 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4528 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.6912 -0.6912 0.1089 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3369 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13 -0.1582 -0.1582 -4.6048 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -2.0400 -1.0925
15 0.0000 0.0000 0.0000 0.0000 -1.0925 2.0400
<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
11 0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 0.0000 0.0000 0.0000 90.00
13 0.0000 0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 0.0000 0.0000 90.00
15 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 0.0000 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
11 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000
14 -984.0108 984.0108 0.0000 0.0000
15 984.0108 -984.0108 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3021 0.3021 0.2014
3 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2442 -0.2442 -0.1628
7 0.0000 0.0000 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
11 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 0.0000
14 -0.6874 -0.1972 0.0000 0.8846 0.5897
15 -0.1972 -0.6874 0.0000 0.8846 0.5897
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.3592 eV -369.08 nm f=-0.0000 <S**2>=2.000
1A -> 2A 0.70348
1B -> 2B -0.70348
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00249002561
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7399 eV 183.96 nm f=4.2015 <S**2>=0.000
1A -> 2A 0.65405
1A -> 4A -0.26196
1B -> 2B 0.65405
1B -> 4B -0.26196
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 8.9713 eV 138.20 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70584
1B -> 3B -0.70584
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5615 eV 117.39 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70273
1B -> 4B -0.70273
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.7401 eV 115.44 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70665
1B -> 3B 0.70665
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.7767 eV 97.04 nm f=0.5968 <S**2>=0.000
1A -> 2A 0.25601
1A -> 4A 0.65528
1B -> 2B 0.25601
1B -> 4B 0.65528
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.3483 eV 86.41 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70651
1B -> 5B 0.70651
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.5520 eV 85.20 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.64408
1A -> 7A -0.29105
1B -> 6B 0.64356
1B -> 7B 0.29219
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5520 eV 85.20 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.29105
1A -> 7A 0.64408
1B -> 6B 0.29219
1B -> 7B -0.64356
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.6479 eV 84.64 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.64647
1A -> 9A 0.28569
1B -> 8B -0.31406
1B -> 9B -0.63318
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.6479 eV 84.64 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.28569
1A -> 9A 0.64647
1B -> 8B -0.63318
1B -> 9B 0.31406
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.1576 eV 81.80 nm f=0.0000 <S**2>=2.000
1A -> 10A 0.70663
1B -> 10B -0.70663
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9898 eV 77.54 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70679
1B -> 5B -0.70679
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.1087 eV 76.97 nm f=0.8238 <S**2>=0.000
1A -> 6A 0.15130
1A -> 7A 0.69073
1B -> 6B 0.15008
1B -> 7B 0.69099
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.1087 eV 76.97 nm f=0.8238 <S**2>=0.000
1A -> 6A -0.69073
1A -> 7A 0.15130
1B -> 6B -0.69099
1B -> 7B 0.15008
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Feb 23 10:07:01 2021, MaxMem= 33554432 cpu: 3.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Scan completed.
Summary of the potential surface scan:
N R SCF CIS
---- --------- ----------- -----------
1 0.5000 -1.10038 -0.60802
2 0.5500 -1.13259 -0.66411
3 0.6000 -1.15293 -0.70840
4 0.6500 -1.16484 -0.74431
5 0.7000 -1.17067 -0.77413
6 0.7500 -1.17210 -0.79946
7 0.8000 -1.17030 -0.82138
8 0.8500 -1.16616 -0.84067
9 0.9000 -1.16032 -0.85784
10 0.9500 -1.15325 -0.87324
11 1.0000 -1.14534 -0.88711
12 1.0500 -1.13684 -0.89965
13 1.1000 -1.12798 -0.91098
14 1.1500 -1.11890 -0.92122
15 1.2000 -1.10974 -0.93047
16 1.2500 -1.10058 -0.93881
17 1.3000 -1.09151 -0.94632
18 1.3500 -1.08256 -0.95306
19 1.4000 -1.07379 -0.95911
20 1.4500 -1.06522 -0.96453
21 1.5000 -1.05688 -0.96937
22 1.5500 -1.04878 -0.97368
23 1.6000 -1.04093 -0.97752
24 1.6500 -1.03335 -0.98093
25 1.7000 -1.02602 -0.98395
26 1.7500 -1.01895 -0.98663
27 1.8000 -1.01215 -0.98899
28 1.8500 -1.00560 -0.99107
29 1.9000 -0.99930 -0.99289
30 1.9500 -0.99325 -0.99449
31 2.0000 -0.98745 -0.99589
32 2.0500 -0.98188 -0.99711
33 2.1000 -0.97653 -0.99816
34 2.1500 -0.97141 -0.99907
35 2.2000 -0.96650 -0.99986
36 2.2500 -0.96179 -1.00054
37 2.3000 -0.95728 -1.00111
38 2.3500 -0.95297 -1.00160
39 2.4000 -0.94883 -1.00200
40 2.4500 -0.94488 -1.00234
41 2.5000 -0.94109 -1.00262
42 2.5500 -0.93746 -1.00285
43 2.6000 -0.93399 -1.00303
44 2.6500 -0.93067 -1.00318
45 2.7000 -0.92749 -1.00328
46 2.7500 -0.92445 -1.00336
47 2.8000 -0.92154 -1.00342
48 2.8500 -0.91876 -1.00345
49 2.9000 -0.91609 -1.00346
50 2.9500 -0.91354 -1.00346
51 3.0000 -0.91110 -1.00344
52 3.0500 -0.90876 -1.00342
53 3.1000 -0.90652 -1.00339
54 3.1500 -0.90438 -1.00335
55 3.2000 -0.90233 -1.00330
56 3.2500 -0.90036 -1.00325
57 3.3000 -0.89848 -1.00320
58 3.3500 -0.89668 -1.00314
59 3.4000 -0.89496 -1.00309
60 3.4500 -0.89330 -1.00303
61 3.5000 -0.89172 -1.00297
62 3.5500 -0.89020 -1.00292
63 3.6000 -0.88874 -1.00286
64 3.6500 -0.88735 -1.00281
65 3.7000 -0.88601 -1.00276
66 3.7500 -0.88472 -1.00271
67 3.8000 -0.88349 -1.00266
68 3.8500 -0.88231 -1.00261
69 3.9000 -0.88118 -1.00257
70 3.9500 -0.88009 -1.00253
71 4.0000 -0.87904 -1.00249
---- --------- ----------- -----------
Leave Link 108 at Tue Feb 23 10:07:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-1-11\Scan\UCAM-B3LYP-FC\CC-pVQZ\H2\EMONINO\23-Feb-202
1\1\\#P CAM-B3LYP UHF/cc-pvqz TDA=(NStates=15,Singlets) 6D 10F guess=m
ix pop=full nosym scan\\h2 molecule\\0,1\H\H,1,R\\R=0.5,s,70,0.05\\Ver
sion=ES64L-G09RevD.01\HF=-1.1003846,-1.1325861,-1.152931,-1.1648404,-1
.170674,-1.1720955,-1.1702994,-1.1661577,-1.1603152,-1.1532542,-1.1453
384,-1.136843,-1.1279776,-1.1189024,-1.1097396,-1.1005833,-1.0915052,-
1.0825598,-1.0737883,-1.065221,-1.0568801,-1.048781,-1.040934,-1.03334
53,-1.0260179,-1.0189523,-1.0121468,-1.0055984,-0.9993027,-0.9932544,-
0.9874474,-0.9818751,-0.9765306,-0.9714067,-0.9664958,-0.9617905,-0.95
72833,-0.9529669,-0.9488339,-0.944877,-0.9410891,-0.9374634,-0.933993,
-0.9306717,-0.9274932,-0.9244515,-0.9215407,-0.9187553,-0.9160897,-0.9
135387,-0.9110971,-0.9087598,-0.9065223,-0.9043801,-0.9023288,-0.90036
45,-0.8984833,-0.8966814,-0.8949552,-0.8933014,-0.8917166,-0.8901977,-
0.8887417,-0.8873457,-0.8860071,-0.8847232,-0.8834915,-0.8823096,-0.88
11752,-0.8800861,-0.8790404\S2=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,
0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.
,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2-1=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.
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0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2A=0.,0.,0.,0.,0.,0.,0.,0.,
0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.
,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\RMSD=5.283e-09,3.188e
-09,4.550e-09,5.308e-09,5.483e-09,3.563e-09,3.190e-09,2.828e-09,2.467e
-09,2.067e-09,1.673e-09,1.311e-09,9.540e-10,6.602e-10,4.730e-10,3.609e
-10,2.517e-10,2.994e-10,3.568e-10,2.749e-10,8.325e-09,6.318e-09,5.753e
-09,7.291e-09,1.638e-10,1.390e-10,1.099e-10,7.609e-09,5.914e-09,6.493e
-09,6.997e-09,3.869e-11,9.529e-11,1.752e-10,2.537e-10,3.201e-10,8.711e
-09,7.710e-09,4.509e-09,5.064e-09,7.791e-09,9.039e-09,1.034e-09,3.572e
-10,6.774e-10,1.090e-09,9.443e-10,1.726e-09,5.818e-09,1.779e-09,2.218e
-09,6.903e-09,1.699e-09,2.611e-09,5.257e-09,4.376e-09,2.101e-09,2.506e
-09,2.339e-09,1.991e-09,1.216e-09,1.099e-09,6.034e-10,9.494e-09,3.441e
-10,5.064e-09,8.867e-10,3.787e-09,2.748e-09,1.090e-09,1.293e-09\PG=D*H
[C*(H1.H1)]\\@
I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000
WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON
Job cpu time: 0 days 0 hours 10 minutes 21.2 seconds.
File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 4 Scr= 1
Normal termination of Gaussian 09 at Tue Feb 23 10:07:01 2021.
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