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sfBSE/output/H2/TDDFT/h2_scan_uhf_b3lyp.log
EnzoMonino ecb8acd30d H2 b3lyp results
2021-01-20 08:12:46 +01:00

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Entering Gaussian System, Link 0=g09
Input=h2_scan_uhf.com
Output=h2_scan_uhf.log
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-35033.inp" -scrdir="./"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35034.
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
19-Jan-2021
******************************************
----------------------------------------------------------------------
#P B3LYP UHF/cc-pvqz TD=(NStates=15,Singlets) 6D 10F guess=mix pop=ful
l 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=-5,116=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=1,70=2/14;
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=-5,116=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=4,70=2/14;
1/60=1/8(-6);
99/9=1/99;
Leave Link 1 at Tue Jan 19 19:18:56 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 Jan 19 19:18:56 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 Jan 19 19:18:56 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 Jan 19 19:18:56 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:18:56 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 Jan 19 19:18:57 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:18:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:18:57 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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.14562717830485
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 Jan 19 19:18:57 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=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.529881340586108
DIIS: error= 9.14D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.529881340586108 IErMin= 1 ErrMin= 9.14D-02
ErrMax= 9.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-01 BMatP= 5.26D-01
IDIUse=3 WtCom= 8.63D-02 WtEn= 9.14D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.118 Goal= None Shift= 0.000
Gap= 0.118 Goal= None Shift= 0.000
GapD= 0.118 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.45D-01 MaxDP=6.41D+00 OVMax= 6.48D-01
Cycle 2 Pass 0 IDiag 1:
E=-0.819289926806480 Delta-E= -0.289408586220 Rises=F Damp=T
DIIS: error= 4.81D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.819289926806480 IErMin= 2 ErrMin= 4.81D-02
ErrMax= 4.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 5.26D-01
IDIUse=3 WtCom= 5.19D-01 WtEn= 4.81D-01
Coeff-Com: -0.604D+00 0.160D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.313D+00 0.131D+01
Gap= 0.585 Goal= None Shift= 0.000
Gap= 0.585 Goal= None Shift= 0.000
RMSDP=1.23D-01 MaxDP=3.21D+00 DE=-2.89D-01 OVMax= 9.18D-02
Cycle 3 Pass 0 IDiag 1:
E= -1.10513328387161 Delta-E= -0.285843357065 Rises=F Damp=F
DIIS: error= 1.43D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.10513328387161 IErMin= 3 ErrMin= 1.43D-02
ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-03 BMatP= 1.16D-01
IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01
Coeff-Com: 0.331D+00-0.902D+00 0.157D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.283D+00-0.773D+00 0.149D+01
Gap= 0.563 Goal= None Shift= 0.000
Gap= 0.563 Goal= None Shift= 0.000
RMSDP=2.80D-03 MaxDP=8.32D-02 DE=-2.86D-01 OVMax= 6.87D-02
Cycle 4 Pass 0 IDiag 1:
E= -1.10952303661322 Delta-E= -0.004389752742 Rises=F Damp=F
DIIS: error= 7.49D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.10952303661322 IErMin= 4 ErrMin= 7.49D-03
ErrMax= 7.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-03 BMatP= 8.86D-03
IDIUse=3 WtCom= 9.25D-01 WtEn= 7.49D-02
Coeff-Com: 0.288D-01-0.106D+00 0.406D+00 0.671D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.267D-01-0.982D-01 0.375D+00 0.696D+00
Gap= 0.578 Goal= None Shift= 0.000
Gap= 0.578 Goal= None Shift= 0.000
RMSDP=7.82D-04 MaxDP=2.83D-02 DE=-4.39D-03 OVMax= 1.43D-02
Cycle 5 Pass 0 IDiag 1:
E= -1.11008059514195 Delta-E= -0.000557558529 Rises=F Damp=F
DIIS: error= 1.45D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1.11008059514195 IErMin= 5 ErrMin= 1.45D-03
ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-05 BMatP= 1.68D-03
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02
Coeff-Com: 0.103D-02 0.219D-02-0.107D+00-0.337D+00 0.144D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.102D-02 0.216D-02-0.106D+00-0.332D+00 0.143D+01
Gap= 0.578 Goal= None Shift= 0.000
Gap= 0.578 Goal= None Shift= 0.000
RMSDP=7.22D-05 MaxDP=2.22D-03 DE=-5.58D-04 OVMax= 4.80D-03
Cycle 6 Pass 0 IDiag 1:
E= -1.11011089155406 Delta-E= -0.000030296412 Rises=F Damp=F
DIIS: error= 1.32D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1.11011089155406 IErMin= 6 ErrMin= 1.32D-04
ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-07 BMatP= 5.84D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
Coeff-Com: 0.469D-03-0.993D-03 0.605D-02 0.366D-01-0.102D+00 0.106D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.468D-03-0.991D-03 0.604D-02 0.366D-01-0.102D+00 0.106D+01
Gap= 0.578 Goal= None Shift= 0.000
Gap= 0.578 Goal= None Shift= 0.000
RMSDP=4.41D-06 MaxDP=1.31D-04 DE=-3.03D-05 OVMax= 2.63D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 7 Pass 1 IDiag 1:
E= -1.11010400957092 Delta-E= 0.000006881983 Rises=F Damp=F
DIIS: error= 2.92D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.11010400957092 IErMin= 1 ErrMin= 2.92D-05
ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 3.65D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.578 Goal= None Shift= 0.000
Gap= 0.578 Goal= None Shift= 0.000
RMSDP=4.41D-06 MaxDP=1.31D-04 DE= 6.88D-06 OVMax= 1.72D-05
Cycle 8 Pass 1 IDiag 1:
E= -1.11010401168700 Delta-E= -0.000000002116 Rises=F Damp=F
DIIS: error= 1.23D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.11010401168700 IErMin= 2 ErrMin= 1.23D-06
ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-11 BMatP= 3.65D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.273D-01 0.103D+01
Coeff: -0.273D-01 0.103D+01
Gap= 0.578 Goal= None Shift= 0.000
Gap= 0.578 Goal= None Shift= 0.000
RMSDP=2.31D-07 MaxDP=4.78D-06 DE=-2.12D-09 OVMax= 3.52D-06
Cycle 9 Pass 1 IDiag 1:
E= -1.11010401171133 Delta-E= -0.000000000024 Rises=F Damp=F
DIIS: error= 4.15D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.11010401171133 IErMin= 3 ErrMin= 4.15D-07
ErrMax= 4.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 6.46D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.519D-03-0.683D-01 0.107D+01
Coeff: 0.519D-03-0.683D-01 0.107D+01
Gap= 0.578 Goal= None Shift= 0.000
Gap= 0.578 Goal= None Shift= 0.000
RMSDP=2.12D-08 MaxDP=6.18D-07 DE=-2.43D-11 OVMax= 1.06D-06
Cycle 10 Pass 1 IDiag 1:
E= -1.11010401171352 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.25D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.11010401171352 IErMin= 4 ErrMin= 1.25D-07
ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-13 BMatP= 3.79D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.270D-02-0.902D-01-0.561D-01 0.114D+01
Coeff: 0.270D-02-0.902D-01-0.561D-01 0.114D+01
Gap= 0.578 Goal= None Shift= 0.000
Gap= 0.578 Goal= None Shift= 0.000
RMSDP=6.89D-09 MaxDP=1.95D-07 DE=-2.19D-12 OVMax= 4.06D-07
SCF Done: E(UB3LYP) = -1.11010401171 A.U. after 10 cycles
NFock= 10 Conv=0.69D-08 -V/T= 1.7594
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.461787322547D+00 PE=-4.339443898522D+00 EE= 7.091981470820D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:18:59 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 0.12757874D+03
**** Warning!!: The largest beta MO coefficient is 0.12757874D+03
Leave Link 801 at Tue Jan 19 19:18:59 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=12805672.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 7
New state 6 was old state 8
New state 7 was old state 6
New state 8 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 : 13.368188620476120
Root 2 : 14.498647741505200
Root 3 : 14.619583402244860
Root 4 : 16.327583853126220
Root 5 : 18.974943575781210
Root 6 : 18.974943575783360
Root 7 : 21.601208568199160
Root 8 : 21.601208568203380
Root 9 : 21.771295220765160
Root 10 : 24.708193229968830
Root 11 : 28.386547893878100
Root 12 : 28.695897836114510
Root 13 : 28.695897836115100
Root 14 : 29.196956145781570
Root 15 : 29.196956145783490
Root 16 : 29.410108820994490
Root 17 : 32.899178384266090
Root 18 : 35.943791375765330
Root 19 : 36.942458044071190
Root 20 : 37.541887531278950
Root 21 : 45.449418271303240
Root 22 : 48.788055118033900
Root 23 : 49.520597305761200
Root 24 : 49.520597305769650
Root 25 : 53.116267165858980
Root 26 : 53.116267165873980
Root 27 : 56.344165572673200
Root 28 : 56.344165875087150
Root 29 : 58.061019957990460
Root 30 : 58.061020149074420
Root 31 : 62.330911739967800
Root 32 : 64.268405045309620
Root 33 : 64.268405045315460
Root 34 : 64.472643531389620
Root 35 : 65.650375382872270
Root 36 : 65.650375382875130
Root 37 : 72.715637232318200
Root 38 : 72.715639132265000
Root 39 : 73.561191865777470
Root 40 : 73.561194506622670
Root 41 : 73.932821989098940
Root 42 : 73.932821989099240
Root 43 : 74.936053561663330
Root 44 : 74.936053561663940
Root 45 : 78.536905532258230
Root 46 : 79.985769646677530
Root 47 : 80.831126847213600
Root 48 : 81.668603743423160
Root 49 : 90.557613569886880
Root 50 : 93.890557455550560
Root 51 : 104.776665914379700
Root 52 : 106.307743648676000
Root 53 : 106.835403495625800
Root 54 : 106.835403495668400
Root 55 : 108.260217464537800
Root 56 : 108.260217464576500
Root 57 : 113.804011987143000
Root 58 : 113.804011987157100
Root 59 : 116.801180364064000
Root 60 : 116.801180364088000
Iteration 2 Dimension 90 NMult 60 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001588163658740
Root 2 not converged, maximum delta is 0.002637915621167
Root 3 not converged, maximum delta is 0.001236841362678
Root 4 not converged, maximum delta is 0.004461716661765
Root 5 not converged, maximum delta is 0.026508817521104
Root 6 not converged, maximum delta is 0.026508817521149
Root 7 not converged, maximum delta is 0.046500615911073
Root 8 not converged, maximum delta is 0.046500615911110
Root 9 not converged, maximum delta is 0.002668570651495
Root 10 not converged, maximum delta is 0.003514352887091
Root 11 not converged, maximum delta is 0.002762084046991
Root 12 not converged, maximum delta is 0.391634253311923
Root 13 not converged, maximum delta is 0.391634253311870
Root 14 not converged, maximum delta is 0.002140764135124
Root 15 not converged, maximum delta is 0.002140764135114
Excitation Energies [eV] at current iteration:
Root 1 : 13.367612825897300 Change is -0.000575794578821
Root 2 : 14.496949305147890 Change is -0.001698436357310
Root 3 : 14.619227601814410 Change is -0.000355800430444
Root 4 : 16.323111506173890 Change is -0.004472346952325
Root 5 : 18.974577594631100 Change is -0.000365981150106
Root 6 : 18.974577594632890 Change is -0.000365981150474
Root 7 : 21.600097089274480 Change is -0.001111478924678
Root 8 : 21.600097089278140 Change is -0.001111478925240
Root 9 : 21.769590473613700 Change is -0.001704747151463
Root 10 : 24.705129019542460 Change is -0.003064210426370
Root 11 : 28.385182193863500 Change is -0.001365700014601
Root 12 : 28.695789443880280 Change is -0.000108392234223
Root 13 : 28.695789443880810 Change is -0.000108392234295
Root 14 : 29.196022282648100 Change is -0.000933863133468
Root 15 : 29.196022282649660 Change is -0.000933863133824
Iteration 3 Dimension 112 NMult 90 NNew 22
CISAX will form 22 AO SS matrices at one time.
NMat= 22 NSing= 22 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.008942425016526
Root 8 not converged, maximum delta is 0.008942425016441
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.031667986353040
Root 13 not converged, maximum delta is 0.031667986353144
Root 14 not converged, maximum delta is 0.026650789610183
Root 15 not converged, maximum delta is 0.026650789610098
Excitation Energies [eV] at current iteration:
Root 1 : 13.367612643246640 Change is -0.000000182650659
Root 2 : 14.496949275852170 Change is -0.000000029295719
Root 3 : 14.619227531768940 Change is -0.000000070045477
Root 4 : 16.323106687992330 Change is -0.000004818181565
Root 5 : 18.974577589206490 Change is -0.000000005424616
Root 6 : 18.974577589209340 Change is -0.000000005423550
Root 7 : 21.600097080086470 Change is -0.000000009188012
Root 8 : 21.600097080091110 Change is -0.000000009187030
Root 9 : 21.769589732149040 Change is -0.000000741464653
Root 10 : 24.705127704275620 Change is -0.000001315266843
Root 11 : 28.385182102227580 Change is -0.000000091635914
Root 12 : 28.695789349650920 Change is -0.000000094229370
Root 13 : 28.695789349651410 Change is -0.000000094229400
Root 14 : 29.196021973029100 Change is -0.000000309618995
Root 15 : 29.196021973030760 Change is -0.000000309618910
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.002 Y2= 0.002 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= 2 X2= 1.001 Y2= 0.001 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= 3 X2= 1.001 Y2= 0.001 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= 4 X2= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 7 X2= 1.001 Y2= 0.001 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= 8 X2= 1.001 Y2= 0.001 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 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= 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=-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 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.8934 0.7982 0.2859
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 0.8398 0.6079 0.0000 1.0748 0.5688
8 -0.6079 0.8398 0.0000 1.0748 0.5688
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.6857 0.4702 0.2846
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 -0.4781 0.2286 0.2837
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 -0.6182 -0.4475 0.0000 0.5824 0.4891
8 0.4475 -0.6182 0.0000 0.5824 0.4891
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.6240 0.3894 0.2859
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 0.2114 -0.2920 0.0000
8 0.2920 0.2114 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 -0.0580 0.0000
15 -0.0580 -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 -0.4518 0.0000 0.0000 0.0000
4 -0.6399 -0.6399 -0.5818 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 -0.2920 -0.2114
8 0.0000 0.0000 0.0000 0.0000 0.2114 -0.2920
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.5896 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 -0.8029 -0.7031
15 0.0000 0.0000 0.0000 0.0000 -0.7031 0.8029
<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 -125.5464 125.5464 0.0000 0.0000
8 125.5464 -125.5464 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 -0.4272 0.4272 0.2848
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 -0.5191 -0.2720 0.0000 0.7911 0.5274
8 -0.2720 -0.5191 0.0000 0.7911 0.5274
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.4279 0.4279 0.2853
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 13.3676 eV 92.75 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69700
1A -> 6A -0.11992
1B -> 2B 0.69700
1B -> 6B 0.11992
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.618853264902
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 14.4969 eV 85.52 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70517
1B -> 3B 0.70517
Excited state symmetry could not be determined.
Excited State 3: 1.000-?Sym 14.6192 eV 84.81 nm f=0.2859 <S**2>=0.000
1A -> 2A 0.70623
1B -> 2B 0.70623
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 16.3231 eV 75.96 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70630
1B -> 3B 0.70630
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 18.9746 eV 65.34 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.60292
1A -> 5A 0.36833
1B -> 4B -0.43707
1B -> 5B -0.55511
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 18.9746 eV 65.34 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.36833
1A -> 5A 0.60292
1B -> 4B 0.55511
1B -> 5B -0.43707
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 21.6001 eV 57.40 nm f=0.5688 <S**2>=0.000
1A -> 4A 0.55014
1A -> 5A 0.44447
1B -> 4B 0.36110
1B -> 5B 0.60813
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 21.6001 eV 57.40 nm f=0.5688 <S**2>=0.000
1A -> 4A 0.44447
1A -> 5A -0.55014
1B -> 4B 0.60813
1B -> 5B -0.36110
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 21.7696 eV 56.95 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.12070
1A -> 6A -0.69433
1B -> 2B -0.12070
1B -> 6B 0.69433
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 24.7051 eV 50.19 nm f=0.2846 <S**2>=0.000
1A -> 6A 0.70588
1B -> 6B 0.70588
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 28.3852 eV 43.68 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70561
1B -> 7B 0.70561
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 28.6958 eV 43.21 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70630
1B -> 8B -0.57523
1B -> 9B 0.41072
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 28.6958 eV 43.21 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70630
1B -> 8B -0.41072
1B -> 9B -0.57523
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 29.1960 eV 42.47 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.14963
1A -> 9A 0.69104
1B -> 8B 0.50483
1B -> 9B 0.49505
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 29.1960 eV 42.47 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.69104
1A -> 9A -0.14963
1B -> 8B 0.49505
1B -> 9B -0.50483
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:19:12 2021, MaxMem= 33554432 cpu: 11.9
(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 -- -0.49457
Alpha virt. eigenvalues -- 0.08306 0.11805 0.33357 0.33357 0.42876
Alpha virt. eigenvalues -- 0.65271 0.66030 0.66030 0.84258 0.95623
Alpha virt. eigenvalues -- 1.33003 1.50235 1.50235 1.76795 1.76795
Alpha virt. eigenvalues -- 1.95125 2.02186 2.02186 2.35188 2.35188
Alpha virt. eigenvalues -- 2.40467 2.40467 2.58566 2.59257 3.03251
Alpha virt. eigenvalues -- 3.54735 3.62441 3.62441 3.90547 3.90547
Alpha virt. eigenvalues -- 4.83578 5.36110 5.45302 5.45302 5.50710
Alpha virt. eigenvalues -- 5.50710 6.55493 6.55493 6.57801 6.57801
Alpha virt. eigenvalues -- 6.65101 6.81350 6.81350 6.87689 6.87689
Alpha virt. eigenvalues -- 6.94048 7.16572 7.16572 7.52267 7.52268
Alpha virt. eigenvalues -- 8.47894 8.61554 8.76761 8.76761 9.29661
Alpha virt. eigenvalues -- 9.78235 9.78235 10.37279 10.37279 10.92008
Alpha virt. eigenvalues -- 10.98650 10.98652 13.17239 13.40502 14.78448
Alpha virt. eigenvalues -- 14.78448 17.94701 26.98934 33.80013
Beta occ. eigenvalues -- -0.49457
Beta virt. eigenvalues -- 0.08306 0.11805 0.33357 0.33357 0.42876
Beta virt. eigenvalues -- 0.65271 0.66030 0.66030 0.84258 0.95623
Beta virt. eigenvalues -- 1.33003 1.50235 1.50235 1.76795 1.76795
Beta virt. eigenvalues -- 1.95125 2.02186 2.02186 2.35188 2.35188
Beta virt. eigenvalues -- 2.40467 2.40467 2.58566 2.59257 3.03251
Beta virt. eigenvalues -- 3.54735 3.62441 3.62441 3.90547 3.90547
Beta virt. eigenvalues -- 4.83578 5.36110 5.45302 5.45302 5.50710
Beta virt. eigenvalues -- 5.50710 6.55493 6.55493 6.57801 6.57801
Beta virt. eigenvalues -- 6.65101 6.81350 6.81350 6.87689 6.87689
Beta virt. eigenvalues -- 6.94048 7.16572 7.16572 7.52267 7.52268
Beta virt. eigenvalues -- 8.47894 8.61554 8.76761 8.76761 9.29661
Beta virt. eigenvalues -- 9.78235 9.78235 10.37279 10.37279 10.92008
Beta virt. eigenvalues -- 10.98650 10.98652 13.17239 13.40502 14.78448
Beta virt. eigenvalues -- 14.78448 17.94701 26.98934 33.80013
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
O V V V V
Eigenvalues -- -0.49457 0.08306 0.11805 0.33357 0.33357
1 1 H 1S 0.09440 0.02472 0.01648 0.00000 0.00000
2 2S 0.20713 -0.19200 0.05930 0.00000 0.00000
3 3S 0.22838 -3.06203 1.21004 0.00000 0.00000
4 4S 0.07434 4.04288 -1.01323 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.10490 -0.38707
6 5PY 0.00000 0.00000 0.00000 -0.38707 0.10490
7 5PZ 0.01404 -0.04341 -0.03192 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.37412 1.38055
9 6PY 0.00000 0.00000 0.00000 1.38055 -0.37412
10 6PZ -0.01645 -0.08478 0.08206 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.20103 -0.74182
12 7PY 0.00000 0.00000 0.00000 -0.74182 0.20103
13 7PZ 0.00592 -0.64206 -0.13419 0.00000 0.00000
14 8XX 0.00074 0.01475 -0.01670 0.00000 0.00000
15 8YY 0.00074 0.01475 -0.01670 0.00000 0.00000
16 8ZZ 0.00372 -0.00738 -0.04117 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00023 0.00087
19 8YZ 0.00000 0.00000 0.00000 0.00087 -0.00023
20 9XX 0.00208 0.10221 -0.14335 0.00000 0.00000
21 9YY 0.00208 0.10221 -0.14335 0.00000 0.00000
22 9ZZ -0.00650 0.02993 -0.25624 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 -0.00326 -0.01202
25 9YZ 0.00000 0.00000 0.00000 -0.01202 0.00326
26 10XXX 0.00000 0.00000 0.00000 -0.15344 -0.56622
27 10YYY 0.00000 0.00000 0.00000 -0.56622 0.15344
28 10ZZZ 0.00799 -0.02948 -0.09175 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -0.06862 -0.25322
30 10XXY 0.00000 0.00000 0.00000 -0.25322 0.06862
31 10XXZ 0.00364 -0.00352 -0.02193 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.06999 -0.25828
33 10YZZ 0.00000 0.00000 0.00000 -0.25828 0.06999
34 10YYZ 0.00364 -0.00352 -0.02193 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.09440 -0.02472 0.01648 0.00000 0.00000
37 2S 0.20713 0.19200 0.05930 0.00000 0.00000
38 3S 0.22838 3.06203 1.21004 0.00000 0.00000
39 4S 0.07434 -4.04288 -1.01323 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -0.10490 -0.38707
41 5PY 0.00000 0.00000 0.00000 -0.38707 0.10490
42 5PZ -0.01404 -0.04341 0.03192 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 0.37412 1.38055
44 6PY 0.00000 0.00000 0.00000 1.38055 -0.37412
45 6PZ 0.01645 -0.08478 -0.08206 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.20103 -0.74182
47 7PY 0.00000 0.00000 0.00000 -0.74182 0.20103
48 7PZ -0.00592 -0.64206 0.13419 0.00000 0.00000
49 8XX 0.00074 -0.01475 -0.01670 0.00000 0.00000
50 8YY 0.00074 -0.01475 -0.01670 0.00000 0.00000
51 8ZZ 0.00372 0.00738 -0.04117 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.00023 -0.00087
54 8YZ 0.00000 0.00000 0.00000 -0.00087 0.00023
55 9XX 0.00208 -0.10221 -0.14335 0.00000 0.00000
56 9YY 0.00208 -0.10221 -0.14335 0.00000 0.00000
57 9ZZ -0.00650 -0.02993 -0.25624 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00326 0.01202
60 9YZ 0.00000 0.00000 0.00000 0.01202 -0.00326
61 10XXX 0.00000 0.00000 0.00000 -0.15344 -0.56622
62 10YYY 0.00000 0.00000 0.00000 -0.56622 0.15344
63 10ZZZ -0.00799 -0.02948 0.09175 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -0.06862 -0.25322
65 10XXY 0.00000 0.00000 0.00000 -0.25322 0.06862
66 10XXZ -0.00364 -0.00352 0.02193 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.06999 -0.25828
68 10YZZ 0.00000 0.00000 0.00000 -0.25828 0.06999
69 10YYZ -0.00364 -0.00352 0.02193 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 -- 0.42876 0.65271 0.66030 0.66030 0.84258
1 1 H 1S 0.00682 0.03038 0.00000 0.00000 -0.15588
2 2S 1.58163 -0.49609 0.00000 0.00000 -0.94646
3 3S 14.25138 -1.29789 0.00000 0.00000 2.99934
4 4S -4.88138 0.60349 0.00000 0.00000 -0.78166
5 5PX 0.00000 0.00000 0.29684 0.22025 0.00000
6 5PY 0.00000 0.00000 -0.22025 0.29684 0.00000
7 5PZ 0.06042 0.26586 0.00000 0.00000 -0.01793
8 6PX 0.00000 0.00000 -0.26876 -0.19941 0.00000
9 6PY 0.00000 0.00000 0.19941 -0.26876 0.00000
10 6PZ 0.75762 -0.72021 0.00000 0.00000 -0.10513
11 7PX 0.00000 0.00000 2.53764 1.88289 0.00000
12 7PY 0.00000 0.00000 -1.88289 2.53764 0.00000
13 7PZ 2.56833 2.36886 0.00000 0.00000 0.81731
14 8XX -0.05566 0.02175 0.00000 0.00000 -0.04756
15 8YY -0.05566 0.02175 0.00000 0.00000 -0.04756
16 8ZZ 0.03418 0.04951 0.00000 0.00000 -0.14992
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.05044 0.03743 0.00000
19 8YZ 0.00000 0.00000 -0.03743 0.05044 0.00000
20 9XX -0.34943 0.00281 0.00000 0.00000 -0.66809
21 9YY -0.34943 0.00281 0.00000 0.00000 -0.66809
22 9ZZ 0.00124 0.71261 0.00000 0.00000 -0.73511
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.54704 0.40590 0.00000
25 9YZ 0.00000 0.00000 -0.40590 0.54704 0.00000
26 10XXX 0.00000 0.00000 0.36277 0.26917 0.00000
27 10YYY 0.00000 0.00000 -0.26917 0.36277 0.00000
28 10ZZZ -0.00697 0.48350 0.00000 0.00000 -0.12083
29 10XYY 0.00000 0.00000 0.16223 0.12038 0.00000
30 10XXY 0.00000 0.00000 -0.12038 0.16223 0.00000
31 10XXZ -0.04129 0.16094 0.00000 0.00000 -0.00140
32 10XZZ 0.00000 0.00000 0.24522 0.18195 0.00000
33 10YZZ 0.00000 0.00000 -0.18195 0.24522 0.00000
34 10YYZ -0.04129 0.16094 0.00000 0.00000 -0.00140
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.00682 0.03038 0.00000 0.00000 -0.15588
37 2S -1.58163 -0.49609 0.00000 0.00000 -0.94646
38 3S -14.25138 -1.29789 0.00000 0.00000 2.99934
39 4S 4.88138 0.60349 0.00000 0.00000 -0.78166
40 5PX 0.00000 0.00000 -0.29684 -0.22025 0.00000
41 5PY 0.00000 0.00000 0.22025 -0.29684 0.00000
42 5PZ 0.06042 -0.26586 0.00000 0.00000 0.01793
43 6PX 0.00000 0.00000 0.26876 0.19941 0.00000
44 6PY 0.00000 0.00000 -0.19941 0.26876 0.00000
45 6PZ 0.75762 0.72021 0.00000 0.00000 0.10513
46 7PX 0.00000 0.00000 -2.53764 -1.88289 0.00000
47 7PY 0.00000 0.00000 1.88289 -2.53764 0.00000
48 7PZ 2.56833 -2.36886 0.00000 0.00000 -0.81731
49 8XX 0.05566 0.02175 0.00000 0.00000 -0.04756
50 8YY 0.05566 0.02175 0.00000 0.00000 -0.04756
51 8ZZ -0.03418 0.04951 0.00000 0.00000 -0.14992
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.05044 0.03743 0.00000
54 8YZ 0.00000 0.00000 -0.03743 0.05044 0.00000
55 9XX 0.34943 0.00281 0.00000 0.00000 -0.66809
56 9YY 0.34943 0.00281 0.00000 0.00000 -0.66809
57 9ZZ -0.00124 0.71261 0.00000 0.00000 -0.73511
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.54704 0.40590 0.00000
60 9YZ 0.00000 0.00000 -0.40590 0.54704 0.00000
61 10XXX 0.00000 0.00000 -0.36277 -0.26917 0.00000
62 10YYY 0.00000 0.00000 0.26917 -0.36277 0.00000
63 10ZZZ -0.00697 -0.48350 0.00000 0.00000 0.12083
64 10XYY 0.00000 0.00000 -0.16223 -0.12038 0.00000
65 10XXY 0.00000 0.00000 0.12038 -0.16223 0.00000
66 10XXZ -0.04129 -0.16094 0.00000 0.00000 0.00140
67 10XZZ 0.00000 0.00000 -0.24522 -0.18195 0.00000
68 10YZZ 0.00000 0.00000 0.18195 -0.24522 0.00000
69 10YYZ -0.04129 -0.16094 0.00000 0.00000 0.00140
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.95623 1.33003 1.50235 1.50235 1.76795
1 1 H 1S -0.03104 0.14459 0.00000 0.00000 0.00000
2 2S 15.72336 8.22681 0.00000 0.00000 0.00000
3 3S 74.57127 18.72048 0.00000 0.00000 0.00000
4 4S -3.01726 2.40981 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.09255 -1.22340 0.00000
6 5PY 0.00000 0.00000 -1.22340 0.09255 0.00000
7 5PZ 0.10623 -0.16612 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.35919 4.74817 0.00000
9 6PY 0.00000 0.00000 4.74817 -0.35919 0.00000
10 6PZ 5.54353 1.80245 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.06812 -0.90050 0.00000
12 7PY 0.00000 0.00000 -0.90050 0.06812 0.00000
13 7PZ 20.60360 7.42411 0.00000 0.00000 0.00000
14 8XX -0.08982 0.09688 0.00000 0.00000 -0.07179
15 8YY -0.08982 0.09688 0.00000 0.00000 0.07179
16 8ZZ 0.15165 -0.01086 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00045 0.00595 0.00000
19 8YZ 0.00000 0.00000 0.00595 -0.00045 0.00000
20 9XX 0.52690 1.57909 0.00000 0.00000 0.50255
21 9YY 0.52690 1.57909 0.00000 0.00000 -0.50255
22 9ZZ 2.99841 2.37177 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 -0.00281 -0.03716 0.00000
25 9YZ 0.00000 0.00000 -0.03716 0.00281 0.00000
26 10XXX 0.00000 0.00000 -0.13996 -1.85011 0.00000
27 10YYY 0.00000 0.00000 -1.85011 0.13996 0.00000
28 10ZZZ 0.02833 0.03770 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.06259 -0.82739 0.00000
30 10XXY 0.00000 0.00000 -0.82739 0.06259 0.00000
31 10XXZ -0.05895 0.08017 0.00000 0.00000 -0.01260
32 10XZZ 0.00000 0.00000 -0.06450 -0.85268 0.00000
33 10YZZ 0.00000 0.00000 -0.85268 0.06450 0.00000
34 10YYZ -0.05895 0.08017 0.00000 0.00000 0.01260
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.03104 -0.14459 0.00000 0.00000 0.00000
37 2S -15.72336 -8.22681 0.00000 0.00000 0.00000
38 3S -74.57127 -18.72048 0.00000 0.00000 0.00000
39 4S 3.01726 -2.40981 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -0.09255 -1.22340 0.00000
41 5PY 0.00000 0.00000 -1.22340 0.09255 0.00000
42 5PZ 0.10623 -0.16612 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 0.35919 4.74817 0.00000
44 6PY 0.00000 0.00000 4.74817 -0.35919 0.00000
45 6PZ 5.54353 1.80245 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -0.06812 -0.90050 0.00000
47 7PY 0.00000 0.00000 -0.90050 0.06812 0.00000
48 7PZ 20.60360 7.42411 0.00000 0.00000 0.00000
49 8XX 0.08982 -0.09688 0.00000 0.00000 -0.07179
50 8YY 0.08982 -0.09688 0.00000 0.00000 0.07179
51 8ZZ -0.15165 0.01086 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.00045 -0.00595 0.00000
54 8YZ 0.00000 0.00000 -0.00595 0.00045 0.00000
55 9XX -0.52690 -1.57909 0.00000 0.00000 0.50255
56 9YY -0.52690 -1.57909 0.00000 0.00000 -0.50255
57 9ZZ -2.99841 -2.37177 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00281 0.03716 0.00000
60 9YZ 0.00000 0.00000 0.03716 -0.00281 0.00000
61 10XXX 0.00000 0.00000 -0.13996 -1.85011 0.00000
62 10YYY 0.00000 0.00000 -1.85011 0.13996 0.00000
63 10ZZZ 0.02833 0.03770 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.06259 -0.82739 0.00000
65 10XXY 0.00000 0.00000 -0.82739 0.06259 0.00000
66 10XXZ -0.05895 0.08017 0.00000 0.00000 0.01260
67 10XZZ 0.00000 0.00000 -0.06450 -0.85268 0.00000
68 10YZZ 0.00000 0.00000 -0.85268 0.06450 0.00000
69 10YYZ -0.05895 0.08017 0.00000 0.00000 -0.01260
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 1.76795 1.95125 2.02186 2.02186 2.35188
1 1 H 1S 0.00000 0.00079 0.00000 0.00000 0.00000
2 2S 0.00000 -2.11786 0.00000 0.00000 0.00000
3 3S 0.00000 -1.80243 0.00000 0.00000 0.00000
4 4S 0.00000 0.47286 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.29840 0.22338 0.00000
6 5PY 0.00000 0.00000 -0.22338 0.29840 0.00000
7 5PZ 0.00000 0.22898 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 1.94941 1.45931 0.00000
9 6PY 0.00000 0.00000 -1.45931 1.94941 0.00000
10 6PZ 0.00000 -0.17021 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 2.67248 2.00060 0.00000
12 7PY 0.00000 0.00000 -2.00060 2.67248 0.00000
13 7PZ 0.00000 2.43191 0.00000 0.00000 0.00000
14 8XX 0.00000 0.08183 0.00000 0.00000 0.00000
15 8YY 0.00000 0.08183 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.20374 0.00000 0.00000 0.00000
17 8XY -0.08290 0.00000 0.00000 0.00000 0.02065
18 8XZ 0.00000 0.00000 0.20256 0.15164 0.00000
19 8YZ 0.00000 0.00000 -0.15164 0.20256 0.00000
20 9XX 0.00000 0.14345 0.00000 0.00000 0.00000
21 9YY 0.00000 0.14345 0.00000 0.00000 0.00000
22 9ZZ 0.00000 2.80023 0.00000 0.00000 0.00000
23 9XY 0.58029 0.00000 0.00000 0.00000 1.79462
24 9XZ 0.00000 0.00000 2.16434 1.62020 0.00000
25 9YZ 0.00000 0.00000 -1.62020 2.16434 0.00000
26 10XXX 0.00000 0.00000 0.23805 0.17820 0.00000
27 10YYY 0.00000 0.00000 -0.17820 0.23805 0.00000
28 10ZZZ 0.00000 0.76330 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.10646 0.07969 0.00000
30 10XXY 0.00000 0.00000 -0.07969 0.10646 0.00000
31 10XXZ 0.00000 0.15133 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.40377 0.30226 0.00000
33 10YZZ 0.00000 0.00000 -0.30226 0.40377 0.00000
34 10YYZ 0.00000 0.15133 0.00000 0.00000 0.00000
35 10XYZ -0.01455 0.00000 0.00000 0.00000 0.30312
36 2 H 1S 0.00000 0.00079 0.00000 0.00000 0.00000
37 2S 0.00000 -2.11786 0.00000 0.00000 0.00000
38 3S 0.00000 -1.80243 0.00000 0.00000 0.00000
39 4S 0.00000 0.47286 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -0.29840 -0.22338 0.00000
41 5PY 0.00000 0.00000 0.22338 -0.29840 0.00000
42 5PZ 0.00000 -0.22898 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -1.94941 -1.45931 0.00000
44 6PY 0.00000 0.00000 1.45931 -1.94941 0.00000
45 6PZ 0.00000 0.17021 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -2.67248 -2.00060 0.00000
47 7PY 0.00000 0.00000 2.00060 -2.67248 0.00000
48 7PZ 0.00000 -2.43191 0.00000 0.00000 0.00000
49 8XX 0.00000 0.08183 0.00000 0.00000 0.00000
50 8YY 0.00000 0.08183 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.20374 0.00000 0.00000 0.00000
52 8XY -0.08290 0.00000 0.00000 0.00000 -0.02065
53 8XZ 0.00000 0.00000 0.20256 0.15164 0.00000
54 8YZ 0.00000 0.00000 -0.15164 0.20256 0.00000
55 9XX 0.00000 0.14345 0.00000 0.00000 0.00000
56 9YY 0.00000 0.14345 0.00000 0.00000 0.00000
57 9ZZ 0.00000 2.80023 0.00000 0.00000 0.00000
58 9XY 0.58029 0.00000 0.00000 0.00000 -1.79462
59 9XZ 0.00000 0.00000 2.16434 1.62020 0.00000
60 9YZ 0.00000 0.00000 -1.62020 2.16434 0.00000
61 10XXX 0.00000 0.00000 -0.23805 -0.17820 0.00000
62 10YYY 0.00000 0.00000 0.17820 -0.23805 0.00000
63 10ZZZ 0.00000 -0.76330 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.10646 -0.07969 0.00000
65 10XXY 0.00000 0.00000 0.07969 -0.10646 0.00000
66 10XXZ 0.00000 -0.15133 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 -0.40377 -0.30226 0.00000
68 10YZZ 0.00000 0.00000 0.30226 -0.40377 0.00000
69 10YYZ 0.00000 -0.15133 0.00000 0.00000 0.00000
70 10XYZ 0.01455 0.00000 0.00000 0.00000 0.30312
21 22 23 24 25
V V V V V
Eigenvalues -- 2.35188 2.40467 2.40467 2.58566 2.59257
1 1 H 1S 0.00000 0.00000 0.00000 -0.09125 -0.05493
2 2S 0.00000 0.00000 0.00000 -0.37314 41.06353
3 3S 0.00000 0.00000 0.00000 3.04808 61.62408
4 4S 0.00000 0.00000 0.00000 -0.47601 -1.48994
5 5PX 0.00000 -0.08659 -0.06860 0.00000 0.00000
6 5PY 0.00000 0.06860 -0.08659 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 -0.14806 0.13569
8 6PX 0.00000 -0.34806 -0.27573 0.00000 0.00000
9 6PY 0.00000 0.27573 -0.34806 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.52643 16.92444
11 7PX 0.00000 0.13748 0.10891 0.00000 0.00000
12 7PY 0.00000 -0.10891 0.13748 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 1.02922 18.24244
14 8XX 0.01788 0.00000 0.00000 -0.09814 -0.33553
15 8YY -0.01788 0.00000 0.00000 -0.09814 -0.33553
16 8ZZ 0.00000 0.00000 0.00000 -0.28192 0.50049
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.07659 -0.06068 0.00000 0.00000
19 8YZ 0.00000 0.06068 -0.07659 0.00000 0.00000
20 9XX 1.55418 0.00000 0.00000 -1.42876 -0.21278
21 9YY -1.55418 0.00000 0.00000 -1.42876 -0.21278
22 9ZZ 0.00000 0.00000 0.00000 -0.55755 7.02731
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 1.02533 0.81226 0.00000 0.00000
25 9YZ 0.00000 -0.81226 1.02533 0.00000 0.00000
26 10XXX 0.00000 -0.14702 -0.11647 0.00000 0.00000
27 10YYY 0.00000 0.11647 -0.14702 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 -0.36706 -0.39251
29 10XYY 0.00000 -0.06575 -0.05209 0.00000 0.00000
30 10XXY 0.00000 0.05209 -0.06575 0.00000 0.00000
31 10XXZ 0.26251 0.00000 0.00000 -0.08950 -0.42201
32 10XZZ 0.00000 0.16342 0.12946 0.00000 0.00000
33 10YZZ 0.00000 -0.12946 0.16342 0.00000 0.00000
34 10YYZ -0.26251 0.00000 0.00000 -0.08950 -0.42201
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00000 -0.09125 0.05493
37 2S 0.00000 0.00000 0.00000 -0.37312 -41.06353
38 3S 0.00000 0.00000 0.00000 3.04810 -61.62408
39 4S 0.00000 0.00000 0.00000 -0.47601 1.48994
40 5PX 0.00000 -0.08659 -0.06860 0.00000 0.00000
41 5PY 0.00000 0.06860 -0.08659 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.14806 0.13569
43 6PX 0.00000 -0.34806 -0.27573 0.00000 0.00000
44 6PY 0.00000 0.27573 -0.34806 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 -0.52643 16.92444
46 7PX 0.00000 0.13748 0.10891 0.00000 0.00000
47 7PY 0.00000 -0.10891 0.13748 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 -1.02923 18.24244
49 8XX -0.01788 0.00000 0.00000 -0.09814 0.33553
50 8YY 0.01788 0.00000 0.00000 -0.09814 0.33553
51 8ZZ 0.00000 0.00000 0.00000 -0.28192 -0.50049
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.07659 0.06068 0.00000 0.00000
54 8YZ 0.00000 -0.06068 0.07659 0.00000 0.00000
55 9XX -1.55418 0.00000 0.00000 -1.42876 0.21278
56 9YY 1.55418 0.00000 0.00000 -1.42876 0.21278
57 9ZZ 0.00000 0.00000 0.00000 -0.55755 -7.02731
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 -1.02533 -0.81226 0.00000 0.00000
60 9YZ 0.00000 0.81226 -1.02533 0.00000 0.00000
61 10XXX 0.00000 -0.14702 -0.11647 0.00000 0.00000
62 10YYY 0.00000 0.11647 -0.14702 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.36706 -0.39251
64 10XYY 0.00000 -0.06575 -0.05209 0.00000 0.00000
65 10XXY 0.00000 0.05209 -0.06575 0.00000 0.00000
66 10XXZ 0.26251 0.00000 0.00000 0.08950 -0.42201
67 10XZZ 0.00000 0.16342 0.12946 0.00000 0.00000
68 10YZZ 0.00000 -0.12946 0.16342 0.00000 0.00000
69 10YYZ -0.26251 0.00000 0.00000 0.08950 -0.42201
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 3.03251 3.54735 3.62441 3.62441 3.90547
1 1 H 1S 0.01728 0.04677 0.00000 0.00000 0.00000
2 2S 8.71583 -8.42000 0.00000 0.00000 0.00000
3 3S 8.22606 -0.67090 0.00000 0.00000 0.00000
4 4S 1.91279 0.16729 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.95192 -3.23566 -2.21148
6 5PY 0.00000 0.00000 -3.23566 0.95192 0.98318
7 5PZ -0.13568 -3.94488 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 6.75819 22.97153 6.83281
9 6PY 0.00000 0.00000 22.97153 -6.75819 -3.03772
10 6PZ 2.38404 18.03228 0.00000 0.00000 0.00000
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12 7PY 0.00000 0.00000 2.09391 -0.61603 0.29493
13 7PZ 4.58964 1.97854 0.00000 0.00000 0.00000
14 8XX 0.20999 0.18148 0.00000 0.00000 0.00000
15 8YY 0.20999 0.18148 0.00000 0.00000 0.00000
16 8ZZ -0.01869 0.57168 0.00000 0.00000 0.00000
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20 9XX 2.32306 -0.40526 0.00000 0.00000 0.00000
21 9YY 2.32306 -0.40526 0.00000 0.00000 0.00000
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23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
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27 10YYY 0.00000 0.00000 -5.23897 1.54130 1.47383
28 10ZZZ 0.27496 -4.45997 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.68929 -2.34294 -1.48257
30 10XXY 0.00000 0.00000 -2.34294 0.68929 0.65912
31 10XXZ 0.27679 -2.45478 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -0.43149 -1.46668 -1.47115
33 10YZZ 0.00000 0.00000 -1.46668 0.43149 0.65404
34 10YYZ 0.27679 -2.45478 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.01728 0.04677 0.00000 0.00000 0.00000
37 2S -8.71583 -8.42000 0.00000 0.00000 0.00000
38 3S -8.22606 -0.67090 0.00000 0.00000 0.00000
39 4S -1.91279 0.16729 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.95192 3.23566 -2.21148
41 5PY 0.00000 0.00000 3.23566 -0.95192 0.98318
42 5PZ -0.13568 3.94488 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -6.75819 -22.97153 6.83281
44 6PY 0.00000 0.00000 -22.97153 6.75819 -3.03772
45 6PZ 2.38404 -18.03228 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -0.61603 -2.09391 -0.66340
47 7PY 0.00000 0.00000 -2.09391 0.61603 0.29493
48 7PZ 4.58964 -1.97854 0.00000 0.00000 0.00000
49 8XX -0.20999 0.18148 0.00000 0.00000 0.00000
50 8YY -0.20999 0.18148 0.00000 0.00000 0.00000
51 8ZZ 0.01869 0.57168 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.22782 0.77438 0.01423
54 8YZ 0.00000 0.00000 0.77438 -0.22782 -0.00633
55 9XX -2.32306 -0.40526 0.00000 0.00000 0.00000
56 9YY -2.32306 -0.40526 0.00000 0.00000 0.00000
57 9ZZ -3.52124 7.35406 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 1.76011 5.98272 -0.06858
60 9YZ 0.00000 0.00000 5.98272 -1.76011 0.03049
61 10XXX 0.00000 0.00000 1.54130 5.23897 -3.31512
62 10YYY 0.00000 0.00000 5.23897 -1.54130 1.47383
63 10ZZZ 0.27496 4.45997 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.68929 2.34294 -1.48257
65 10XXY 0.00000 0.00000 2.34294 -0.68929 0.65912
66 10XXZ 0.27679 2.45478 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.43149 1.46668 -1.47115
68 10YZZ 0.00000 0.00000 1.46668 -0.43149 0.65404
69 10YYZ 0.27679 2.45478 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 -- 3.90547 4.83578 5.36110 5.45302 5.45302
1 1 H 1S 0.00000 -0.13464 0.00706 0.00000 0.00000
2 2S 0.00000 -3.56706 75.12716 0.00000 0.00000
3 3S 0.00000 1.48444 43.20068 0.00000 0.00000
4 4S 0.00000 -0.27344 -0.18846 0.00000 0.00000
5 5PX -0.98318 0.00000 0.00000 0.00000 0.00000
6 5PY -2.21148 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -5.33942 0.10516 0.00000 0.00000
8 6PX 3.03772 0.00000 0.00000 -0.00001 0.00000
9 6PY 6.83281 0.00000 0.00000 0.00000 -0.00001
10 6PZ 0.00000 19.32959 34.47389 0.00000 0.00000
11 7PX -0.29493 0.00000 0.00000 0.00000 0.00000
12 7PY -0.66340 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.49587 14.09409 0.00000 0.00000
14 8XX 0.00000 -0.02021 -0.50923 0.00000 0.00000
15 8YY 0.00000 -0.02021 -0.50923 0.00000 0.00000
16 8ZZ 0.00000 0.02043 0.97612 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.00633 0.00000 0.00000 0.00000 0.00000
19 8YZ -0.01423 0.00000 0.00000 0.00000 0.00000
20 9XX 0.00000 -0.88283 0.83900 0.00000 0.00000
21 9YY 0.00000 -0.88283 0.83900 0.00000 0.00000
22 9ZZ 0.00000 2.76275 10.43731 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.03049 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.06858 0.00000 0.00000 0.00000 0.00000
26 10XXX -1.47383 0.00000 0.00000 -0.45082 -0.01431
27 10YYY -3.31512 0.00000 0.00000 0.01431 -0.45082
28 10ZZZ 0.00000 -7.39833 -0.87228 0.00000 0.00000
29 10XYY -0.65912 0.00000 0.00000 0.60485 0.01920
30 10XXY -1.48257 0.00000 0.00000 -0.01920 0.60485
31 10XXZ 0.00000 -3.29259 -0.67017 0.00000 0.00000
32 10XZZ -0.65404 0.00000 0.00000 0.00000 0.00000
33 10YZZ -1.47115 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00000 -3.29259 -0.67017 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 -0.13464 -0.00706 0.00000 0.00000
37 2S 0.00000 -3.56706 -75.12716 0.00000 0.00000
38 3S 0.00000 1.48444 -43.20068 0.00000 0.00000
39 4S 0.00000 -0.27344 0.18846 0.00000 0.00000
40 5PX -0.98318 0.00000 0.00000 0.00000 0.00000
41 5PY -2.21148 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00000 5.33942 0.10516 0.00000 0.00000
43 6PX 3.03772 0.00000 0.00000 -0.00001 0.00000
44 6PY 6.83281 0.00000 0.00000 0.00000 -0.00001
45 6PZ 0.00000 -19.32959 34.47389 0.00000 0.00000
46 7PX -0.29493 0.00000 0.00000 0.00000 0.00000
47 7PY -0.66340 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.49587 14.09409 0.00000 0.00000
49 8XX 0.00000 -0.02021 0.50923 0.00000 0.00000
50 8YY 0.00000 -0.02021 0.50923 0.00000 0.00000
51 8ZZ 0.00000 0.02043 -0.97612 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00633 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.01423 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 -0.88283 -0.83900 0.00000 0.00000
56 9YY 0.00000 -0.88283 -0.83900 0.00000 0.00000
57 9ZZ 0.00000 2.76275 -10.43731 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.03049 0.00000 0.00000 0.00000 0.00000
60 9YZ -0.06858 0.00000 0.00000 0.00000 0.00000
61 10XXX -1.47383 0.00000 0.00000 -0.45082 -0.01431
62 10YYY -3.31512 0.00000 0.00000 0.01431 -0.45082
63 10ZZZ 0.00000 7.39833 -0.87228 0.00000 0.00000
64 10XYY -0.65912 0.00000 0.00000 0.60485 0.01920
65 10XXY -1.48257 0.00000 0.00000 -0.01920 0.60485
66 10XXZ 0.00000 3.29259 -0.67017 0.00000 0.00000
67 10XZZ -0.65404 0.00000 0.00000 0.00000 0.00000
68 10YZZ -1.47115 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 3.29259 -0.67017 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 -- 5.50710 5.50710 6.55493 6.55493 6.57801
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 -3.87037 -5.72366 0.00000 0.00000 0.00000
6 5PY -5.72366 3.87037 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 16.06616 23.75930 0.00000 0.00000 0.00000
9 6PY 23.75930 -16.06616 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.55460 -0.82016 0.00000 0.00000 0.00000
12 7PY -0.82016 0.55460 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 0.10476 0.18295
15 8YY 0.00000 0.00000 0.00000 -0.10476 -0.18295
16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.12096 0.00000 0.00000
18 8XZ 0.26917 0.39806 0.00000 0.00000 0.00000
19 8YZ 0.39806 -0.26917 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 0.00000 -0.14040 1.41174
21 9YY 0.00000 0.00000 0.00000 0.14040 -1.41174
22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 -0.16212 0.00000 0.00000
24 9XZ 1.89513 2.80260 0.00000 0.00000 0.00000
25 9YZ 2.80260 -1.89513 0.00000 0.00000 0.00000
26 10XXX -5.63207 -8.32894 0.00000 0.00000 0.00000
27 10YYY -8.32894 5.63207 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 10XYY -2.51874 -3.72481 0.00000 0.00000 0.00000
30 10XXY -3.72481 2.51874 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 0.00000 0.55087 1.23701
32 10XZZ -2.38661 -3.52941 0.00000 0.00000 0.00000
33 10YZZ -3.52941 2.38661 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 0.00000 -0.55087 -1.23701
35 10XYZ 0.00000 0.00000 0.63609 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 3.87037 5.72366 0.00000 0.00000 0.00000
41 5PY 5.72366 -3.87037 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 6PX -16.06616 -23.75930 0.00000 0.00000 0.00000
44 6PY -23.75930 16.06616 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PX 0.55460 0.82016 0.00000 0.00000 0.00000
47 7PY 0.82016 -0.55460 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 0.10476 -0.18295
50 8YY 0.00000 0.00000 0.00000 -0.10476 0.18295
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.12096 0.00000 0.00000
53 8XZ 0.26917 0.39806 0.00000 0.00000 0.00000
54 8YZ 0.39806 -0.26917 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00000 -0.14040 -1.41174
56 9YY 0.00000 0.00000 0.00000 0.14040 1.41174
57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 -0.16212 0.00000 0.00000
59 9XZ 1.89513 2.80260 0.00000 0.00000 0.00000
60 9YZ 2.80260 -1.89513 0.00000 0.00000 0.00000
61 10XXX 5.63207 8.32894 0.00000 0.00000 0.00000
62 10YYY 8.32894 -5.63207 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 10XYY 2.51874 3.72481 0.00000 0.00000 0.00000
65 10XXY 3.72481 -2.51874 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00000 -0.55087 1.23701
67 10XZZ 2.38661 3.52941 0.00000 0.00000 0.00000
68 10YZZ 3.52941 -2.38661 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00000 0.55087 -1.23701
70 10XYZ 0.00000 0.00000 -0.63609 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 6.57801 6.65101 6.81350 6.81350 6.87689
1 1 H 1S 0.00000 -0.51073 0.00000 0.00000 0.00000
2 2S 0.00000 25.12414 0.00000 0.00000 0.00000
3 3S 0.00000 15.46967 0.00000 0.00000 0.00000
4 4S 0.00000 -1.41370 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00001 -0.00001 -0.57888
6 5PY 0.00000 0.00000 0.00001 0.00001 -0.32799
7 5PZ 0.00000 0.23488 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.00005 0.00004 0.09033
9 6PY 0.00000 0.00000 -0.00004 -0.00005 0.05118
10 6PZ 0.00000 14.24323 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.08225
12 7PY 0.00000 0.00000 0.00000 0.00000 0.04660
13 7PZ 0.00000 3.50837 0.00000 0.00000 0.00000
14 8XX 0.00000 -0.86001 0.00000 0.00000 0.00000
15 8YY 0.00000 -0.86001 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.82018 0.00000 0.00000 0.00000
17 8XY 0.21125 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 -0.35821
19 8YZ 0.00000 0.00000 0.00000 0.00000 -0.20296
20 9XX 0.00000 -1.73367 0.00000 0.00000 0.00000
21 9YY 0.00000 -1.73367 0.00000 0.00000 0.00000
22 9ZZ 0.00000 1.71420 0.00000 0.00000 0.00000
23 9XY 1.63013 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 -0.00001 0.00000 1.10017
25 9YZ 0.00000 0.00000 0.00000 -0.00001 0.62336
26 10XXX 0.00000 0.00000 -0.64013 0.51352 -0.81255
27 10YYY 0.00000 0.00000 -0.51352 -0.64013 -0.46039
28 10ZZZ 0.00000 -1.52300 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.85886 -0.68899 -0.36338
30 10XXY 0.00000 0.00000 0.68899 0.85886 -0.20589
31 10XXZ 0.00000 -1.74411 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00001 -0.00001 1.10666
33 10YZZ 0.00000 0.00000 0.00001 0.00001 0.62703
34 10YYZ 0.00000 -1.74411 0.00000 0.00000 0.00000
35 10XYZ 1.42838 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.51073 0.00000 0.00000 0.00000
37 2S 0.00000 -25.12414 0.00000 0.00000 0.00000
38 3S 0.00000 -15.46967 0.00000 0.00000 0.00000
39 4S 0.00000 1.41370 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -0.00001 0.00001 -0.57888
41 5PY 0.00000 0.00000 -0.00001 -0.00001 -0.32799
42 5PZ 0.00000 0.23488 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00005 -0.00004 0.09033
44 6PY 0.00000 0.00000 0.00004 0.00005 0.05118
45 6PZ 0.00000 14.24323 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 0.08225
47 7PY 0.00000 0.00000 0.00000 0.00000 0.04660
48 7PZ 0.00000 3.50837 0.00000 0.00000 0.00000
49 8XX 0.00000 0.86001 0.00000 0.00000 0.00000
50 8YY 0.00000 0.86001 0.00000 0.00000 0.00000
51 8ZZ 0.00000 -0.82018 0.00000 0.00000 0.00000
52 8XY -0.21125 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.35821
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.20296
55 9XX 0.00000 1.73367 0.00000 0.00000 0.00000
56 9YY 0.00000 1.73367 0.00000 0.00000 0.00000
57 9ZZ 0.00000 -1.71420 0.00000 0.00000 0.00000
58 9XY -1.63013 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 -0.00001 0.00000 -1.10017
60 9YZ 0.00000 0.00000 0.00000 -0.00001 -0.62336
61 10XXX 0.00000 0.00000 0.64013 -0.51352 -0.81255
62 10YYY 0.00000 0.00000 0.51352 0.64013 -0.46039
63 10ZZZ 0.00000 -1.52300 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.85886 0.68899 -0.36338
65 10XXY 0.00000 0.00000 -0.68899 -0.85886 -0.20589
66 10XXZ 0.00000 -1.74411 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 -0.00001 0.00001 1.10666
68 10YZZ 0.00000 0.00000 -0.00001 -0.00001 0.62703
69 10YYZ 0.00000 -1.74411 0.00000 0.00000 0.00000
70 10XYZ 1.42838 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 6.87689 6.94048 7.16572 7.16572 7.52267
1 1 H 1S 0.00000 0.54024 0.00000 0.00000 0.00000
2 2S 0.00000 -7.69842 0.00000 0.00000 0.00000
3 3S 0.00000 -1.83874 0.00000 0.00000 0.00000
4 4S 0.00000 0.29802 0.00000 0.00000 0.00000
5 5PX 0.32799 0.00000 -1.53093 -2.02911 0.00000
6 5PY -0.57888 0.00000 -2.02911 1.53093 0.00000
7 5PZ 0.00000 -3.20719 0.00000 0.00000 0.00000
8 6PX -0.05118 0.00000 13.28423 17.60710 0.00000
9 6PY 0.09033 0.00000 17.60710 -13.28423 0.00000
10 6PZ 0.00000 13.57532 0.00000 0.00000 0.00000
11 7PX -0.04660 0.00000 1.03179 1.36755 0.00000
12 7PY 0.08225 0.00000 1.36755 -1.03179 0.00000
13 7PZ 0.00000 0.85270 0.00000 0.00000 0.00000
14 8XX 0.00000 0.35082 0.00000 0.00000 0.70492
15 8YY 0.00000 0.35082 0.00000 0.00000 -0.70492
16 8ZZ 0.00000 1.38009 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.20296 0.00000 0.81151 1.07559 0.00000
19 8YZ -0.35821 0.00000 1.07559 -0.81151 0.00000
20 9XX 0.00000 0.62546 0.00000 0.00000 -0.26999
21 9YY 0.00000 0.62546 0.00000 0.00000 0.26999
22 9ZZ 0.00000 5.78930 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ -0.62336 0.00000 3.25984 4.32063 0.00000
25 9YZ 1.10017 0.00000 4.32063 -3.25984 0.00000
26 10XXX 0.46039 0.00000 -3.45562 -4.58012 0.00000
27 10YYY -0.81255 0.00000 -4.58012 3.45562 0.00000
28 10ZZZ 0.00000 -2.40486 0.00000 0.00000 0.00000
29 10XYY 0.20589 0.00000 -1.54540 -2.04829 0.00000
30 10XXY -0.36338 0.00000 -2.04829 1.54540 0.00000
31 10XXZ 0.00000 -2.25993 0.00000 0.00000 -0.34962
32 10XZZ -0.62703 0.00000 -0.16317 -0.21626 0.00000
33 10YZZ 1.10666 0.00000 -0.21626 0.16317 0.00000
34 10YYZ 0.00000 -2.25993 0.00000 0.00000 0.34962
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.54024 0.00000 0.00000 0.00000
37 2S 0.00000 -7.69842 0.00000 0.00000 0.00000
38 3S 0.00000 -1.83874 0.00000 0.00000 0.00000
39 4S 0.00000 0.29802 0.00000 0.00000 0.00000
40 5PX 0.32799 0.00000 1.53093 2.02911 0.00000
41 5PY -0.57888 0.00000 2.02911 -1.53093 0.00000
42 5PZ 0.00000 3.20719 0.00000 0.00000 0.00000
43 6PX -0.05118 0.00000 -13.28423 -17.60710 0.00000
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46 7PX -0.04660 0.00000 -1.03179 -1.36755 0.00000
47 7PY 0.08225 0.00000 -1.36755 1.03179 0.00000
48 7PZ 0.00000 -0.85270 0.00000 0.00000 0.00000
49 8XX 0.00000 0.35082 0.00000 0.00000 0.70492
50 8YY 0.00000 0.35082 0.00000 0.00000 -0.70492
51 8ZZ 0.00000 1.38009 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ -0.20296 0.00000 0.81151 1.07559 0.00000
54 8YZ 0.35821 0.00000 1.07559 -0.81151 0.00000
55 9XX 0.00000 0.62546 0.00000 0.00000 -0.26999
56 9YY 0.00000 0.62546 0.00000 0.00000 0.26999
57 9ZZ 0.00000 5.78930 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.62336 0.00000 3.25984 4.32063 0.00000
60 9YZ -1.10017 0.00000 4.32063 -3.25984 0.00000
61 10XXX 0.46039 0.00000 3.45562 4.58012 0.00000
62 10YYY -0.81255 0.00000 4.58012 -3.45562 0.00000
63 10ZZZ 0.00000 2.40486 0.00000 0.00000 0.00000
64 10XYY 0.20589 0.00000 1.54540 2.04829 0.00000
65 10XXY -0.36338 0.00000 2.04829 -1.54540 0.00000
66 10XXZ 0.00000 2.25993 0.00000 0.00000 0.34962
67 10XZZ -0.62703 0.00000 0.16317 0.21626 0.00000
68 10YZZ 1.10666 0.00000 0.21626 -0.16317 0.00000
69 10YYZ 0.00000 2.25993 0.00000 0.00000 -0.34962
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 7.52268 8.47894 8.61554 8.76761 8.76761
1 1 H 1S 0.00000 -0.51087 -0.18616 0.00000 0.00000
2 2S 0.00000 -2.62652 77.89165 0.00000 0.00000
3 3S 0.00000 0.83894 10.73389 0.00000 0.00000
4 4S 0.00000 -0.08278 0.28757 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -1.25227 -0.02934
6 5PY 0.00000 0.00000 0.00000 0.02934 -1.25227
7 5PZ 0.00000 -0.99213 -2.85058 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 5.79756 0.13586
9 6PY 0.00000 0.00000 0.00000 -0.13586 5.79756
10 6PZ 0.00000 4.10618 50.80186 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.40379 -0.00946
12 7PY 0.00000 0.00000 0.00000 0.00946 -0.40379
13 7PZ 0.00000 1.22604 4.37297 0.00000 0.00000
14 8XX 0.00000 0.47666 -0.66769 0.00000 0.00000
15 8YY 0.00000 0.47666 -0.66769 0.00000 0.00000
16 8ZZ 0.00000 -0.29339 2.56890 0.00000 0.00000
17 8XY 0.81397 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.27571 0.00646
19 8YZ 0.00000 0.00000 0.00000 -0.00646 0.27571
20 9XX 0.00000 -0.76596 2.41395 0.00000 0.00000
21 9YY 0.00000 -0.76596 2.41395 0.00000 0.00000
22 9ZZ 0.00000 2.12736 9.51018 0.00000 0.00000
23 9XY -0.31176 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.16584 0.00389
25 9YZ 0.00000 0.00000 0.00000 -0.00389 0.16584
26 10XXX 0.00000 0.00000 0.00000 -3.46328 -0.08116
27 10YYY 0.00000 0.00000 0.00000 0.08116 -3.46328
28 10ZZZ 0.00000 -0.25739 -9.03244 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -1.54883 -0.03629
30 10XXY 0.00000 0.00000 0.00000 0.03629 -1.54883
31 10XXZ 0.00000 -0.64638 -2.88090 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.98788 -0.02315
33 10YZZ 0.00000 0.00000 0.00000 0.02315 -0.98788
34 10YYZ 0.00000 -0.64638 -2.88090 0.00000 0.00000
35 10XYZ -0.40370 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 -0.51087 0.18616 0.00000 0.00000
37 2S 0.00000 -2.62653 -77.89165 0.00000 0.00000
38 3S 0.00000 0.83894 -10.73389 0.00000 0.00000
39 4S 0.00000 -0.08278 -0.28757 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -1.25227 -0.02934
41 5PY 0.00000 0.00000 0.00000 0.02934 -1.25227
42 5PZ 0.00000 0.99213 -2.85058 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 5.79756 0.13586
44 6PY 0.00000 0.00000 0.00000 -0.13586 5.79756
45 6PZ 0.00000 -4.10617 50.80186 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.40379 -0.00946
47 7PY 0.00000 0.00000 0.00000 0.00946 -0.40379
48 7PZ 0.00000 -1.22604 4.37297 0.00000 0.00000
49 8XX 0.00000 0.47666 0.66769 0.00000 0.00000
50 8YY 0.00000 0.47666 0.66769 0.00000 0.00000
51 8ZZ 0.00000 -0.29339 -2.56890 0.00000 0.00000
52 8XY 0.81397 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.27571 -0.00646
54 8YZ 0.00000 0.00000 0.00000 0.00646 -0.27571
55 9XX 0.00000 -0.76596 -2.41395 0.00000 0.00000
56 9YY 0.00000 -0.76596 -2.41395 0.00000 0.00000
57 9ZZ 0.00000 2.12736 -9.51018 0.00000 0.00000
58 9XY -0.31176 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.16584 -0.00389
60 9YZ 0.00000 0.00000 0.00000 0.00389 -0.16584
61 10XXX 0.00000 0.00000 0.00000 -3.46328 -0.08116
62 10YYY 0.00000 0.00000 0.00000 0.08116 -3.46328
63 10ZZZ 0.00000 0.25739 -9.03244 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -1.54883 -0.03629
65 10XXY 0.00000 0.00000 0.00000 0.03629 -1.54883
66 10XXZ 0.00000 0.64638 -2.88090 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.98788 -0.02315
68 10YZZ 0.00000 0.00000 0.00000 0.02315 -0.98788
69 10YYZ 0.00000 0.64638 -2.88090 0.00000 0.00000
70 10XYZ 0.40370 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 9.29661 9.78235 9.78235 10.37279 10.37279
1 1 H 1S -0.20357 0.00000 0.00000 0.00000 0.00000
2 2S -2.75782 0.00000 0.00000 0.00000 0.00000
3 3S 0.98585 0.00000 0.00000 0.00000 0.00000
4 4S -0.15519 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -2.75140 2.68241 -0.89410 0.18221
6 5PY 0.00000 -2.68241 -2.75140 -0.18221 -0.89410
7 5PZ -3.51913 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 12.78845 -12.46775 -1.34140 0.27336
9 6PY 0.00000 12.46775 12.78845 -0.27336 -1.34140
10 6PZ 15.97896 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.49435 0.48195 0.10981 -0.02238
12 7PY 0.00000 -0.48195 -0.49435 0.02238 0.10981
13 7PZ -0.00210 0.00000 0.00000 0.00000 0.00000
14 8XX 0.15343 0.00000 0.00000 0.00000 0.00000
15 8YY 0.15343 0.00000 0.00000 0.00000 0.00000
16 8ZZ -0.47250 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.24768 0.24147 0.63234 -0.12886
19 8YZ 0.00000 -0.24147 -0.24768 0.12886 0.63234
20 9XX -0.75571 0.00000 0.00000 0.00000 0.00000
21 9YY -0.75571 0.00000 0.00000 0.00000 0.00000
22 9ZZ 2.47211 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 1.12724 -1.09897 0.48038 -0.09789
25 9YZ 0.00000 1.09897 1.12724 0.09789 0.48038
26 10XXX 0.00000 -5.48898 5.35133 0.26113 -0.05322
27 10YYY 0.00000 -5.35133 -5.48898 0.05322 0.26113
28 10ZZZ -6.20868 0.00000 0.00000 0.00000 0.00000
29 10XYY 0.00000 -2.45474 2.39319 0.11678 -0.02380
30 10XXY 0.00000 -2.39319 -2.45474 0.02380 0.11678
31 10XXZ -3.23180 0.00000 0.00000 0.00000 0.00000
32 10XZZ 0.00000 -2.23449 2.17845 1.62365 -0.33088
33 10YZZ 0.00000 -2.17845 -2.23449 0.33088 1.62365
34 10YYZ -3.23180 0.00000 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.20357 0.00000 0.00000 0.00000 0.00000
37 2S -2.75782 0.00000 0.00000 0.00000 0.00000
38 3S 0.98585 0.00000 0.00000 0.00000 0.00000
39 4S -0.15519 0.00000 0.00000 0.00000 0.00000
40 5PX 0.00000 2.75140 -2.68241 -0.89410 0.18221
41 5PY 0.00000 2.68241 2.75140 -0.18221 -0.89410
42 5PZ 3.51913 0.00000 0.00000 0.00000 0.00000
43 6PX 0.00000 -12.78845 12.46775 -1.34139 0.27336
44 6PY 0.00000 -12.46775 -12.78845 -0.27336 -1.34139
45 6PZ -15.97896 0.00000 0.00000 0.00000 0.00000
46 7PX 0.00000 0.49435 -0.48195 0.10981 -0.02238
47 7PY 0.00000 0.48195 0.49435 0.02238 0.10981
48 7PZ 0.00210 0.00000 0.00000 0.00000 0.00000
49 8XX 0.15343 0.00000 0.00000 0.00000 0.00000
50 8YY 0.15343 0.00000 0.00000 0.00000 0.00000
51 8ZZ -0.47250 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 -0.24768 0.24147 -0.63234 0.12886
54 8YZ 0.00000 -0.24147 -0.24768 -0.12886 -0.63234
55 9XX -0.75571 0.00000 0.00000 0.00000 0.00000
56 9YY -0.75571 0.00000 0.00000 0.00000 0.00000
57 9ZZ 2.47211 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 1.12724 -1.09897 -0.48038 0.09789
60 9YZ 0.00000 1.09897 1.12724 -0.09789 -0.48038
61 10XXX 0.00000 5.48898 -5.35133 0.26113 -0.05321
62 10YYY 0.00000 5.35133 5.48898 0.05321 0.26113
63 10ZZZ 6.20868 0.00000 0.00000 0.00000 0.00000
64 10XYY 0.00000 2.45474 -2.39319 0.11678 -0.02380
65 10XXY 0.00000 2.39319 2.45474 0.02380 0.11678
66 10XXZ 3.23180 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 2.23449 -2.17845 1.62365 -0.33088
68 10YZZ 0.00000 2.17845 2.23449 0.33088 1.62365
69 10YYZ 3.23180 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 -- 10.92008 10.98650 10.98652 13.17239 13.40502
1 1 H 1S 0.00513 0.00000 0.00000 -0.40056 -0.61775
2 2S 21.25748 0.00000 0.00000 52.34579 7.91840
3 3S 20.73310 0.00000 0.00000 15.67725 2.07212
4 4S -0.30665 0.00000 0.00000 -0.98203 -0.29273
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 3.18973 0.00000 0.00000 1.05351 0.36280
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 -3.42607 0.00000 0.00000 26.89817 -2.63319
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 6.26025 0.00000 0.00000 4.10944 -0.28266
14 8XX -0.62662 1.46808 0.00000 -2.65485 -1.57116
15 8YY -0.62662 -1.46808 0.00000 -2.65485 -1.57116
16 8ZZ 0.68671 0.00000 0.00000 0.77114 -3.33214
17 8XY 0.00000 0.00000 1.69519 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 -1.45214 0.59591 0.00000 -1.33958 -1.40378
21 9YY -1.45214 -0.59591 0.00000 -1.33958 -1.40378
22 9ZZ 1.47345 0.00000 0.00000 3.62568 -2.94574
23 9XY 0.00000 0.00000 0.68809 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 6.93739 0.00000 0.00000 -3.16125 -0.63416
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 2.55428 1.20670 0.00000 -1.77523 0.34176
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 2.55428 -1.20670 0.00000 -1.77523 0.34176
35 10XYZ 0.00000 0.00000 1.39337 0.00000 0.00000
36 2 H 1S -0.00513 0.00000 0.00000 0.40056 -0.61775
37 2S -21.25748 0.00000 0.00000 -52.34579 7.91840
38 3S -20.73310 0.00000 0.00000 -15.67725 2.07212
39 4S 0.30665 0.00000 0.00000 0.98203 -0.29273
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 3.18973 0.00000 0.00000 1.05351 -0.36280
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44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 6PZ -3.42607 0.00000 0.00000 26.89817 2.63319
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 6.26025 0.00000 0.00000 4.10944 0.28266
49 8XX 0.62662 -1.46808 0.00000 2.65485 -1.57116
50 8YY 0.62662 1.46808 0.00000 2.65485 -1.57116
51 8ZZ -0.68671 0.00000 0.00000 -0.77114 -3.33214
52 8XY 0.00000 0.00000 -1.69519 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 1.45214 -0.59591 0.00000 1.33958 -1.40378
56 9YY 1.45214 0.59591 0.00000 1.33958 -1.40378
57 9ZZ -1.47345 0.00000 0.00000 -3.62568 -2.94574
58 9XY 0.00000 0.00000 -0.68809 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 6.93739 0.00000 0.00000 -3.16125 0.63416
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 2.55428 1.20670 0.00000 -1.77523 -0.34176
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 2.55428 -1.20670 0.00000 -1.77523 -0.34176
70 10XYZ 0.00000 0.00000 1.39337 0.00000 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 14.78448 14.78448 17.94701 26.98934 33.80013
1 1 H 1S 0.00000 0.00000 0.59442 -5.16169 -6.19595
2 2S 0.00000 0.00000 127.57874 9.22683 8.19409
3 3S 0.00000 0.00000 13.36659 2.71008 0.41335
4 4S 0.00000 0.00000 1.94394 -0.32148 -1.07042
5 5PX -1.93160 2.80206 0.00000 0.00000 0.00000
6 5PY 2.80206 1.93160 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -22.02825 0.67582 -2.62427
8 6PX -1.98673 2.88204 0.00000 0.00000 0.00000
9 6PY 2.88204 1.98673 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 124.52192 -1.06539 -0.67242
11 7PX -0.67826 0.98391 0.00000 0.00000 0.00000
12 7PY 0.98391 0.67826 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 7.98584 1.04580 -1.21098
14 8XX 0.00000 0.00000 -1.16408 -3.31878 -3.03883
15 8YY 0.00000 0.00000 -1.16408 -3.31878 -3.03883
16 8ZZ 0.00000 0.00000 1.60038 -1.80335 -4.88082
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -2.01461 2.92248 0.00000 0.00000 0.00000
19 8YZ 2.92248 2.01461 0.00000 0.00000 0.00000
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21 9YY 0.00000 0.00000 10.41763 -2.42023 -2.57979
22 9ZZ 0.00000 0.00000 25.07980 -0.88521 -2.95568
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ -1.23702 1.79448 0.00000 0.00000 0.00000
25 9YZ 1.79448 1.23702 0.00000 0.00000 0.00000
26 10XXX -0.33992 0.49310 0.00000 0.00000 0.00000
27 10YYY 0.49310 0.33992 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 -33.39136 2.21776 -0.46935
29 10XYY -0.15202 0.22052 0.00000 0.00000 0.00000
30 10XXY 0.22052 0.15202 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 -15.97061 0.34411 0.26694
32 10XZZ -1.21049 1.75598 0.00000 0.00000 0.00000
33 10YZZ 1.75598 1.21049 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 -15.97061 0.34411 0.26694
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 -0.59442 -5.16169 6.19595
37 2S 0.00000 0.00000-127.57874 9.22683 -8.19409
38 3S 0.00000 0.00000 -13.36659 2.71008 -0.41335
39 4S 0.00000 0.00000 -1.94394 -0.32148 1.07042
40 5PX 1.93160 -2.80206 0.00000 0.00000 0.00000
41 5PY -2.80206 -1.93160 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 -22.02825 -0.67582 -2.62427
43 6PX 1.98673 -2.88204 0.00000 0.00000 0.00000
44 6PY -2.88204 -1.98673 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 124.52192 1.06539 -0.67242
46 7PX 0.67826 -0.98391 0.00000 0.00000 0.00000
47 7PY -0.98391 -0.67826 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 7.98584 -1.04580 -1.21098
49 8XX 0.00000 0.00000 1.16408 -3.31878 3.03883
50 8YY 0.00000 0.00000 1.16408 -3.31878 3.03883
51 8ZZ 0.00000 0.00000 -1.60038 -1.80335 4.88082
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ -2.01461 2.92248 0.00000 0.00000 0.00000
54 8YZ 2.92248 2.01461 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 -10.41763 -2.42023 2.57979
56 9YY 0.00000 0.00000 -10.41763 -2.42023 2.57979
57 9ZZ 0.00000 0.00000 -25.07980 -0.88521 2.95568
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -1.23702 1.79448 0.00000 0.00000 0.00000
60 9YZ 1.79448 1.23702 0.00000 0.00000 0.00000
61 10XXX 0.33992 -0.49310 0.00000 0.00000 0.00000
62 10YYY -0.49310 -0.33992 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 -33.39136 -2.21776 -0.46935
64 10XYY 0.15202 -0.22052 0.00000 0.00000 0.00000
65 10XXY -0.22052 -0.15202 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 -15.97061 -0.34411 0.26694
67 10XZZ 1.21049 -1.75598 0.00000 0.00000 0.00000
68 10YZZ -1.75598 -1.21049 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 -15.97061 -0.34411 0.26694
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 -- -0.49457 0.08306 0.11805 0.33357 0.33357
1 1 H 1S 0.09440 0.02472 0.01648 0.00000 0.00000
2 2S 0.20713 -0.19200 0.05930 0.00000 0.00000
3 3S 0.22838 -3.06203 1.21004 0.00000 0.00000
4 4S 0.07434 4.04288 -1.01323 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.03635 -0.39939
6 5PY 0.00000 0.00000 0.00000 -0.39939 -0.03635
7 5PZ 0.01404 -0.04341 -0.03192 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.12965 1.42446
9 6PY 0.00000 0.00000 0.00000 1.42446 0.12965
10 6PZ -0.01645 -0.08478 0.08206 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.06967 -0.76541
12 7PY 0.00000 0.00000 0.00000 -0.76541 -0.06967
13 7PZ 0.00592 -0.64206 -0.13419 0.00000 0.00000
14 8XX 0.00074 0.01475 -0.01670 0.00000 0.00000
15 8YY 0.00074 0.01475 -0.01670 0.00000 0.00000
16 8ZZ 0.00372 -0.00738 -0.04117 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 -0.00008 0.00089
19 8YZ 0.00000 0.00000 0.00000 0.00089 0.00008
20 9XX 0.00208 0.10221 -0.14335 0.00000 0.00000
21 9YY 0.00208 0.10221 -0.14335 0.00000 0.00000
22 9ZZ -0.00650 0.02993 -0.25624 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00113 -0.01240
25 9YZ 0.00000 0.00000 0.00000 -0.01240 -0.00113
26 10XXX 0.00000 0.00000 0.00000 0.05318 -0.58423
27 10YYY 0.00000 0.00000 0.00000 -0.58423 -0.05318
28 10ZZZ 0.00799 -0.02948 -0.09175 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 0.02378 -0.26127
30 10XXY 0.00000 0.00000 0.00000 -0.26127 -0.02378
31 10XXZ 0.00364 -0.00352 -0.02193 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.02426 -0.26650
33 10YZZ 0.00000 0.00000 0.00000 -0.26650 -0.02426
34 10YYZ 0.00364 -0.00352 -0.02193 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.09440 -0.02472 0.01648 0.00000 0.00000
37 2S 0.20713 0.19200 0.05930 0.00000 0.00000
38 3S 0.22838 3.06203 1.21004 0.00000 0.00000
39 4S 0.07434 -4.04288 -1.01323 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 0.03635 -0.39939
41 5PY 0.00000 0.00000 0.00000 -0.39939 -0.03635
42 5PZ -0.01404 -0.04341 0.03192 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 -0.12965 1.42446
44 6PY 0.00000 0.00000 0.00000 1.42446 0.12965
45 6PZ 0.01645 -0.08478 -0.08206 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.06967 -0.76541
47 7PY 0.00000 0.00000 0.00000 -0.76541 -0.06967
48 7PZ -0.00592 -0.64206 0.13419 0.00000 0.00000
49 8XX 0.00074 -0.01475 -0.01670 0.00000 0.00000
50 8YY 0.00074 -0.01475 -0.01670 0.00000 0.00000
51 8ZZ 0.00372 0.00738 -0.04117 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00008 -0.00089
54 8YZ 0.00000 0.00000 0.00000 -0.00089 -0.00008
55 9XX 0.00208 -0.10221 -0.14335 0.00000 0.00000
56 9YY 0.00208 -0.10221 -0.14335 0.00000 0.00000
57 9ZZ -0.00650 -0.02993 -0.25624 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.00113 0.01240
60 9YZ 0.00000 0.00000 0.00000 0.01240 0.00113
61 10XXX 0.00000 0.00000 0.00000 0.05318 -0.58423
62 10YYY 0.00000 0.00000 0.00000 -0.58423 -0.05318
63 10ZZZ -0.00799 -0.02948 0.09175 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.02378 -0.26127
65 10XXY 0.00000 0.00000 0.00000 -0.26127 -0.02378
66 10XXZ -0.00364 -0.00352 0.02193 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.02426 -0.26650
68 10YZZ 0.00000 0.00000 0.00000 -0.26650 -0.02426
69 10YYZ -0.00364 -0.00352 0.02193 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 -- 0.42876 0.65271 0.66030 0.66030 0.84258
1 1 H 1S 0.00682 0.03038 0.00000 0.00000 -0.15588
2 2S 1.58163 -0.49609 0.00000 0.00000 -0.94646
3 3S 14.25138 -1.29789 0.00000 0.00000 2.99934
4 4S -4.88138 0.60349 0.00000 0.00000 -0.78166
5 5PX 0.00000 0.00000 0.36904 0.02084 0.00000
6 5PY 0.00000 0.00000 -0.02084 0.36904 0.00000
7 5PZ 0.06042 0.26586 0.00000 0.00000 -0.01793
8 6PX 0.00000 0.00000 -0.33413 -0.01887 0.00000
9 6PY 0.00000 0.00000 0.01887 -0.33413 0.00000
10 6PZ 0.75762 -0.72021 0.00000 0.00000 -0.10513
11 7PX 0.00000 0.00000 3.15486 0.17818 0.00000
12 7PY 0.00000 0.00000 -0.17818 3.15486 0.00000
13 7PZ 2.56833 2.36886 0.00000 0.00000 0.81731
14 8XX -0.05566 0.02175 0.00000 0.00000 -0.04756
15 8YY -0.05566 0.02175 0.00000 0.00000 -0.04756
16 8ZZ 0.03418 0.04951 0.00000 0.00000 -0.14992
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.06271 0.00354 0.00000
19 8YZ 0.00000 0.00000 -0.00354 0.06271 0.00000
20 9XX -0.34943 0.00281 0.00000 0.00000 -0.66809
21 9YY -0.34943 0.00281 0.00000 0.00000 -0.66809
22 9ZZ 0.00124 0.71261 0.00000 0.00000 -0.73511
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.68010 0.03841 0.00000
25 9YZ 0.00000 0.00000 -0.03841 0.68010 0.00000
26 10XXX 0.00000 0.00000 0.45100 0.02547 0.00000
27 10YYY 0.00000 0.00000 -0.02547 0.45100 0.00000
28 10ZZZ -0.00697 0.48350 0.00000 0.00000 -0.12083
29 10XYY 0.00000 0.00000 0.20169 0.01139 0.00000
30 10XXY 0.00000 0.00000 -0.01139 0.20169 0.00000
31 10XXZ -0.04129 0.16094 0.00000 0.00000 -0.00140
32 10XZZ 0.00000 0.00000 0.30487 0.01722 0.00000
33 10YZZ 0.00000 0.00000 -0.01722 0.30487 0.00000
34 10YYZ -0.04129 0.16094 0.00000 0.00000 -0.00140
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.00682 0.03038 0.00000 0.00000 -0.15588
37 2S -1.58163 -0.49609 0.00000 0.00000 -0.94646
38 3S -14.25138 -1.29789 0.00000 0.00000 2.99934
39 4S 4.88138 0.60349 0.00000 0.00000 -0.78166
40 5PX 0.00000 0.00000 -0.36904 -0.02084 0.00000
41 5PY 0.00000 0.00000 0.02084 -0.36904 0.00000
42 5PZ 0.06042 -0.26586 0.00000 0.00000 0.01793
43 6PX 0.00000 0.00000 0.33413 0.01887 0.00000
44 6PY 0.00000 0.00000 -0.01887 0.33413 0.00000
45 6PZ 0.75762 0.72021 0.00000 0.00000 0.10513
46 7PX 0.00000 0.00000 -3.15486 -0.17818 0.00000
47 7PY 0.00000 0.00000 0.17818 -3.15486 0.00000
48 7PZ 2.56833 -2.36886 0.00000 0.00000 -0.81731
49 8XX 0.05566 0.02175 0.00000 0.00000 -0.04756
50 8YY 0.05566 0.02175 0.00000 0.00000 -0.04756
51 8ZZ -0.03418 0.04951 0.00000 0.00000 -0.14992
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.06271 0.00354 0.00000
54 8YZ 0.00000 0.00000 -0.00354 0.06271 0.00000
55 9XX 0.34943 0.00281 0.00000 0.00000 -0.66809
56 9YY 0.34943 0.00281 0.00000 0.00000 -0.66809
57 9ZZ -0.00124 0.71261 0.00000 0.00000 -0.73511
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.68010 0.03841 0.00000
60 9YZ 0.00000 0.00000 -0.03841 0.68010 0.00000
61 10XXX 0.00000 0.00000 -0.45100 -0.02547 0.00000
62 10YYY 0.00000 0.00000 0.02547 -0.45100 0.00000
63 10ZZZ -0.00697 -0.48350 0.00000 0.00000 0.12083
64 10XYY 0.00000 0.00000 -0.20169 -0.01139 0.00000
65 10XXY 0.00000 0.00000 0.01139 -0.20169 0.00000
66 10XXZ -0.04129 -0.16094 0.00000 0.00000 0.00140
67 10XZZ 0.00000 0.00000 -0.30487 -0.01722 0.00000
68 10YZZ 0.00000 0.00000 0.01722 -0.30487 0.00000
69 10YYZ -0.04129 -0.16094 0.00000 0.00000 0.00140
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.95623 1.33003 1.50235 1.50235 1.76795
1 1 H 1S -0.03104 0.14459 0.00000 0.00000 0.00000
2 2S 15.72336 8.22681 0.00000 0.00000 0.00000
3 3S 74.57127 18.72048 0.00000 0.00000 0.00000
4 4S -3.01726 2.40981 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.44699 -1.14257 0.00000
6 5PY 0.00000 0.00000 -1.14257 0.44699 0.00000
7 5PZ 0.10623 -0.16612 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 1.73483 4.43447 0.00000
9 6PY 0.00000 0.00000 4.43447 -1.73483 0.00000
10 6PZ 5.54353 1.80245 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.32901 -0.84100 0.00000
12 7PY 0.00000 0.00000 -0.84100 0.32901 0.00000
13 7PZ 20.60360 7.42411 0.00000 0.00000 0.00000
14 8XX -0.08982 0.09688 0.00000 0.00000 -0.07179
15 8YY -0.08982 0.09688 0.00000 0.00000 0.07179
16 8ZZ 0.15165 -0.01086 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00217 0.00556 0.00000
19 8YZ 0.00000 0.00000 0.00556 -0.00217 0.00000
20 9XX 0.52690 1.57909 0.00000 0.00000 0.50255
21 9YY 0.52690 1.57909 0.00000 0.00000 -0.50255
22 9ZZ 2.99841 2.37177 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 -0.01358 -0.03471 0.00000
25 9YZ 0.00000 0.00000 -0.03471 0.01358 0.00000
26 10XXX 0.00000 0.00000 -0.67597 -1.72788 0.00000
27 10YYY 0.00000 0.00000 -1.72788 0.67597 0.00000
28 10ZZZ 0.02833 0.03770 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.30230 -0.77273 0.00000
30 10XXY 0.00000 0.00000 -0.77273 0.30230 0.00000
31 10XXZ -0.05895 0.08017 0.00000 0.00000 -0.01260
32 10XZZ 0.00000 0.00000 -0.31154 -0.79635 0.00000
33 10YZZ 0.00000 0.00000 -0.79635 0.31154 0.00000
34 10YYZ -0.05895 0.08017 0.00000 0.00000 0.01260
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.03104 -0.14459 0.00000 0.00000 0.00000
37 2S -15.72336 -8.22681 0.00000 0.00000 0.00000
38 3S -74.57127 -18.72048 0.00000 0.00000 0.00000
39 4S 3.01726 -2.40981 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -0.44699 -1.14257 0.00000
41 5PY 0.00000 0.00000 -1.14257 0.44699 0.00000
42 5PZ 0.10623 -0.16612 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 1.73483 4.43447 0.00000
44 6PY 0.00000 0.00000 4.43447 -1.73483 0.00000
45 6PZ 5.54353 1.80245 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -0.32901 -0.84100 0.00000
47 7PY 0.00000 0.00000 -0.84100 0.32901 0.00000
48 7PZ 20.60360 7.42411 0.00000 0.00000 0.00000
49 8XX 0.08982 -0.09688 0.00000 0.00000 -0.07179
50 8YY 0.08982 -0.09688 0.00000 0.00000 0.07179
51 8ZZ -0.15165 0.01086 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.00217 -0.00556 0.00000
54 8YZ 0.00000 0.00000 -0.00556 0.00217 0.00000
55 9XX -0.52690 -1.57909 0.00000 0.00000 0.50255
56 9YY -0.52690 -1.57909 0.00000 0.00000 -0.50255
57 9ZZ -2.99841 -2.37177 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.01358 0.03471 0.00000
60 9YZ 0.00000 0.00000 0.03471 -0.01358 0.00000
61 10XXX 0.00000 0.00000 -0.67597 -1.72788 0.00000
62 10YYY 0.00000 0.00000 -1.72788 0.67597 0.00000
63 10ZZZ 0.02833 0.03770 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.30230 -0.77273 0.00000
65 10XXY 0.00000 0.00000 -0.77273 0.30230 0.00000
66 10XXZ -0.05895 0.08017 0.00000 0.00000 0.01260
67 10XZZ 0.00000 0.00000 -0.31154 -0.79635 0.00000
68 10YZZ 0.00000 0.00000 -0.79635 0.31154 0.00000
69 10YYZ -0.05895 0.08017 0.00000 0.00000 -0.01260
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 1.76795 1.95125 2.02186 2.02186 2.35188
1 1 H 1S 0.00000 0.00079 0.00000 0.00000 0.00000
2 2S 0.00000 -2.11786 0.00000 0.00000 0.00000
3 3S 0.00000 -1.80243 0.00000 0.00000 0.00000
4 4S 0.00000 0.47286 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.27538 0.25121 0.00000
6 5PY 0.00000 0.00000 -0.25121 0.27538 0.00000
7 5PZ 0.00000 0.22898 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 1.79900 1.64115 0.00000
9 6PY 0.00000 0.00000 -1.64115 1.79900 0.00000
10 6PZ 0.00000 -0.17021 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 2.46629 2.24989 0.00000
12 7PY 0.00000 0.00000 -2.24989 2.46629 0.00000
13 7PZ 0.00000 2.43191 0.00000 0.00000 0.00000
14 8XX 0.00000 0.08183 0.00000 0.00000 0.00000
15 8YY 0.00000 0.08183 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.20374 0.00000 0.00000 0.00000
17 8XY -0.08290 0.00000 0.00000 0.00000 0.02065
18 8XZ 0.00000 0.00000 0.18693 0.17053 0.00000
19 8YZ 0.00000 0.00000 -0.17053 0.18693 0.00000
20 9XX 0.00000 0.14345 0.00000 0.00000 0.00000
21 9YY 0.00000 0.14345 0.00000 0.00000 0.00000
22 9ZZ 0.00000 2.80023 0.00000 0.00000 0.00000
23 9XY 0.58029 0.00000 0.00000 0.00000 1.79462
24 9XZ 0.00000 0.00000 1.99734 1.82209 0.00000
25 9YZ 0.00000 0.00000 -1.82209 1.99734 0.00000
26 10XXX 0.00000 0.00000 0.21968 0.20041 0.00000
27 10YYY 0.00000 0.00000 -0.20041 0.21968 0.00000
28 10ZZZ 0.00000 0.76330 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.09825 0.08963 0.00000
30 10XXY 0.00000 0.00000 -0.08963 0.09825 0.00000
31 10XXZ 0.00000 0.15133 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.37262 0.33992 0.00000
33 10YZZ 0.00000 0.00000 -0.33992 0.37262 0.00000
34 10YYZ 0.00000 0.15133 0.00000 0.00000 0.00000
35 10XYZ -0.01455 0.00000 0.00000 0.00000 0.30312
36 2 H 1S 0.00000 0.00079 0.00000 0.00000 0.00000
37 2S 0.00000 -2.11786 0.00000 0.00000 0.00000
38 3S 0.00000 -1.80243 0.00000 0.00000 0.00000
39 4S 0.00000 0.47286 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -0.27538 -0.25121 0.00000
41 5PY 0.00000 0.00000 0.25121 -0.27538 0.00000
42 5PZ 0.00000 -0.22898 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -1.79900 -1.64115 0.00000
44 6PY 0.00000 0.00000 1.64115 -1.79900 0.00000
45 6PZ 0.00000 0.17021 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -2.46629 -2.24989 0.00000
47 7PY 0.00000 0.00000 2.24989 -2.46629 0.00000
48 7PZ 0.00000 -2.43191 0.00000 0.00000 0.00000
49 8XX 0.00000 0.08183 0.00000 0.00000 0.00000
50 8YY 0.00000 0.08183 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.20374 0.00000 0.00000 0.00000
52 8XY -0.08290 0.00000 0.00000 0.00000 -0.02065
53 8XZ 0.00000 0.00000 0.18693 0.17053 0.00000
54 8YZ 0.00000 0.00000 -0.17053 0.18693 0.00000
55 9XX 0.00000 0.14345 0.00000 0.00000 0.00000
56 9YY 0.00000 0.14345 0.00000 0.00000 0.00000
57 9ZZ 0.00000 2.80023 0.00000 0.00000 0.00000
58 9XY 0.58029 0.00000 0.00000 0.00000 -1.79462
59 9XZ 0.00000 0.00000 1.99734 1.82209 0.00000
60 9YZ 0.00000 0.00000 -1.82209 1.99734 0.00000
61 10XXX 0.00000 0.00000 -0.21968 -0.20041 0.00000
62 10YYY 0.00000 0.00000 0.20041 -0.21968 0.00000
63 10ZZZ 0.00000 -0.76330 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.09825 -0.08963 0.00000
65 10XXY 0.00000 0.00000 0.08963 -0.09825 0.00000
66 10XXZ 0.00000 -0.15133 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 -0.37262 -0.33992 0.00000
68 10YZZ 0.00000 0.00000 0.33992 -0.37262 0.00000
69 10YYZ 0.00000 -0.15133 0.00000 0.00000 0.00000
70 10XYZ 0.01455 0.00000 0.00000 0.00000 0.30312
21 22 23 24 25
V V V V V
Eigenvalues -- 2.35188 2.40467 2.40467 2.58566 2.59257
1 1 H 1S 0.00000 0.00000 0.00000 -0.09125 0.05493
2 2S 0.00000 0.00000 0.00000 -0.37312 -41.06353
3 3S 0.00000 0.00000 0.00000 3.04810 -61.62408
4 4S 0.00000 0.00000 0.00000 -0.47601 1.48994
5 5PX 0.00000 -0.08173 -0.07433 0.00000 0.00000
6 5PY 0.00000 0.07433 -0.08173 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 -0.14806 -0.13569
8 6PX 0.00000 -0.32849 -0.29878 0.00000 0.00000
9 6PY 0.00000 0.29878 -0.32849 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.52643 -16.92444
11 7PX 0.00000 0.12975 0.11802 0.00000 0.00000
12 7PY 0.00000 -0.11802 0.12975 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 1.02923 -18.24244
14 8XX 0.01788 0.00000 0.00000 -0.09814 0.33553
15 8YY -0.01788 0.00000 0.00000 -0.09814 0.33553
16 8ZZ 0.00000 0.00000 0.00000 -0.28192 -0.50049
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.07229 -0.06575 0.00000 0.00000
19 8YZ 0.00000 0.06575 -0.07229 0.00000 0.00000
20 9XX 1.55418 0.00000 0.00000 -1.42876 0.21278
21 9YY -1.55418 0.00000 0.00000 -1.42876 0.21278
22 9ZZ 0.00000 0.00000 0.00000 -0.55755 -7.02731
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.96768 0.88014 0.00000 0.00000
25 9YZ 0.00000 -0.88014 0.96768 0.00000 0.00000
26 10XXX 0.00000 -0.13876 -0.12621 0.00000 0.00000
27 10YYY 0.00000 0.12621 -0.13876 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 -0.36706 0.39251
29 10XYY 0.00000 -0.06205 -0.05644 0.00000 0.00000
30 10XXY 0.00000 0.05644 -0.06205 0.00000 0.00000
31 10XXZ 0.26251 0.00000 0.00000 -0.08950 0.42201
32 10XZZ 0.00000 0.15423 0.14028 0.00000 0.00000
33 10YZZ 0.00000 -0.14028 0.15423 0.00000 0.00000
34 10YYZ -0.26251 0.00000 0.00000 -0.08950 0.42201
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00000 -0.09125 -0.05493
37 2S 0.00000 0.00000 0.00000 -0.37314 41.06353
38 3S 0.00000 0.00000 0.00000 3.04808 61.62408
39 4S 0.00000 0.00000 0.00000 -0.47601 -1.48994
40 5PX 0.00000 -0.08173 -0.07433 0.00000 0.00000
41 5PY 0.00000 0.07433 -0.08173 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.14806 -0.13569
43 6PX 0.00000 -0.32849 -0.29878 0.00000 0.00000
44 6PY 0.00000 0.29878 -0.32849 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 -0.52643 -16.92444
46 7PX 0.00000 0.12975 0.11802 0.00000 0.00000
47 7PY 0.00000 -0.11802 0.12975 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 -1.02922 -18.24244
49 8XX -0.01788 0.00000 0.00000 -0.09814 -0.33553
50 8YY 0.01788 0.00000 0.00000 -0.09814 -0.33553
51 8ZZ 0.00000 0.00000 0.00000 -0.28192 0.50049
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.07229 0.06575 0.00000 0.00000
54 8YZ 0.00000 -0.06575 0.07229 0.00000 0.00000
55 9XX -1.55418 0.00000 0.00000 -1.42876 -0.21278
56 9YY 1.55418 0.00000 0.00000 -1.42876 -0.21278
57 9ZZ 0.00000 0.00000 0.00000 -0.55755 7.02731
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 -0.96768 -0.88014 0.00000 0.00000
60 9YZ 0.00000 0.88014 -0.96768 0.00000 0.00000
61 10XXX 0.00000 -0.13876 -0.12621 0.00000 0.00000
62 10YYY 0.00000 0.12621 -0.13876 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.36706 0.39251
64 10XYY 0.00000 -0.06205 -0.05644 0.00000 0.00000
65 10XXY 0.00000 0.05644 -0.06205 0.00000 0.00000
66 10XXZ 0.26251 0.00000 0.00000 0.08950 0.42201
67 10XZZ 0.00000 0.15423 0.14028 0.00000 0.00000
68 10YZZ 0.00000 -0.14028 0.15423 0.00000 0.00000
69 10YYZ -0.26251 0.00000 0.00000 0.08950 0.42201
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 3.03251 3.54735 3.62441 3.62441 3.90547
1 1 H 1S 0.01728 0.04677 0.00000 0.00000 0.00000
2 2S 8.71583 -8.42000 0.00000 0.00000 0.00000
3 3S 8.22606 -0.67090 0.00000 0.00000 0.00000
4 4S 1.91279 0.16729 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -1.20987 -3.14831 0.60171
6 5PY 0.00000 0.00000 -3.14831 1.20987 -2.34419
7 5PZ -0.13568 -3.94488 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 8.58945 22.35141 -1.85909
9 6PY 0.00000 0.00000 22.35141 -8.58945 7.24284
10 6PZ 2.38404 18.03228 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.78295 2.03739 0.18050
12 7PY 0.00000 0.00000 2.03739 -0.78295 -0.70321
13 7PZ 4.58964 1.97854 0.00000 0.00000 0.00000
14 8XX 0.20999 0.18148 0.00000 0.00000 0.00000
15 8YY 0.20999 0.18148 0.00000 0.00000 0.00000
16 8ZZ -0.01869 0.57168 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.28956 0.75348 0.00387
19 8YZ 0.00000 0.00000 0.75348 -0.28956 -0.01509
20 9XX 2.32306 -0.40526 0.00000 0.00000 0.00000
21 9YY 2.32306 -0.40526 0.00000 0.00000 0.00000
22 9ZZ 3.52124 7.35406 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 2.23704 5.82122 -0.01866
25 9YZ 0.00000 0.00000 5.82122 -2.23704 0.07269
26 10XXX 0.00000 0.00000 -1.95894 -5.09754 0.90199
27 10YYY 0.00000 0.00000 -5.09754 1.95894 -3.51406
28 10ZZZ 0.27496 -4.45997 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.87606 -2.27969 0.40338
30 10XXY 0.00000 0.00000 -2.27969 0.87606 -1.57154
31 10XXZ 0.27679 -2.45478 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -0.54842 -1.42709 0.40027
33 10YZZ 0.00000 0.00000 -1.42709 0.54842 -1.55943
34 10YYZ 0.27679 -2.45478 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.01728 0.04677 0.00000 0.00000 0.00000
37 2S -8.71583 -8.42000 0.00000 0.00000 0.00000
38 3S -8.22606 -0.67090 0.00000 0.00000 0.00000
39 4S -1.91279 0.16729 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 1.20987 3.14831 0.60171
41 5PY 0.00000 0.00000 3.14831 -1.20987 -2.34419
42 5PZ -0.13568 3.94488 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -8.58945 -22.35141 -1.85909
44 6PY 0.00000 0.00000 -22.35141 8.58945 7.24284
45 6PZ 2.38404 -18.03228 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -0.78295 -2.03739 0.18050
47 7PY 0.00000 0.00000 -2.03739 0.78295 -0.70321
48 7PZ 4.58964 -1.97854 0.00000 0.00000 0.00000
49 8XX -0.20999 0.18148 0.00000 0.00000 0.00000
50 8YY -0.20999 0.18148 0.00000 0.00000 0.00000
51 8ZZ 0.01869 0.57168 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.28956 0.75348 -0.00387
54 8YZ 0.00000 0.00000 0.75348 -0.28956 0.01509
55 9XX -2.32306 -0.40526 0.00000 0.00000 0.00000
56 9YY -2.32306 -0.40526 0.00000 0.00000 0.00000
57 9ZZ -3.52124 7.35406 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 2.23704 5.82122 0.01866
60 9YZ 0.00000 0.00000 5.82122 -2.23704 -0.07269
61 10XXX 0.00000 0.00000 1.95894 5.09754 0.90199
62 10YYY 0.00000 0.00000 5.09754 -1.95894 -3.51406
63 10ZZZ 0.27496 4.45997 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.87606 2.27969 0.40338
65 10XXY 0.00000 0.00000 2.27969 -0.87606 -1.57154
66 10XXZ 0.27679 2.45478 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.54842 1.42709 0.40027
68 10YZZ 0.00000 0.00000 1.42709 -0.54842 -1.55943
69 10YYZ 0.27679 2.45478 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 -- 3.90547 4.83578 5.36110 5.45302 5.45302
1 1 H 1S 0.00000 -0.13464 0.00706 0.00000 0.00000
2 2S 0.00000 -3.56706 75.12716 0.00000 0.00000
3 3S 0.00000 1.48444 43.20068 0.00000 0.00000
4 4S 0.00000 -0.27344 -0.18846 0.00000 0.00000
5 5PX -2.34419 0.00000 0.00000 0.00000 0.00000
6 5PY -0.60171 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -5.33942 0.10516 0.00000 0.00000
8 6PX 7.24284 0.00000 0.00000 -0.00001 0.00000
9 6PY 1.85909 0.00000 0.00000 0.00000 -0.00001
10 6PZ 0.00000 19.32959 34.47389 0.00000 0.00000
11 7PX -0.70321 0.00000 0.00000 0.00000 0.00000
12 7PY -0.18050 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.49587 14.09409 0.00000 0.00000
14 8XX 0.00000 -0.02021 -0.50923 0.00000 0.00000
15 8YY 0.00000 -0.02021 -0.50923 0.00000 0.00000
16 8ZZ 0.00000 0.02043 0.97612 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.01509 0.00000 0.00000 0.00000 0.00000
19 8YZ -0.00387 0.00000 0.00000 0.00000 0.00000
20 9XX 0.00000 -0.88283 0.83900 0.00000 0.00000
21 9YY 0.00000 -0.88283 0.83900 0.00000 0.00000
22 9ZZ 0.00000 2.76275 10.43731 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.07269 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.01866 0.00000 0.00000 0.00000 0.00000
26 10XXX -3.51406 0.00000 0.00000 -0.45032 0.02566
27 10YYY -0.90199 0.00000 0.00000 -0.02566 -0.45032
28 10ZZZ 0.00000 -7.39833 -0.87228 0.00000 0.00000
29 10XYY -1.57154 0.00000 0.00000 0.60417 -0.03442
30 10XXY -0.40338 0.00000 0.00000 0.03442 0.60417
31 10XXZ 0.00000 -3.29259 -0.67017 0.00000 0.00000
32 10XZZ -1.55943 0.00000 0.00000 0.00000 0.00000
33 10YZZ -0.40027 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00000 -3.29259 -0.67017 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 -0.13464 -0.00706 0.00000 0.00000
37 2S 0.00000 -3.56706 -75.12716 0.00000 0.00000
38 3S 0.00000 1.48444 -43.20068 0.00000 0.00000
39 4S 0.00000 -0.27344 0.18846 0.00000 0.00000
40 5PX -2.34419 0.00000 0.00000 0.00000 0.00000
41 5PY -0.60171 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00000 5.33942 0.10516 0.00000 0.00000
43 6PX 7.24284 0.00000 0.00000 -0.00001 0.00000
44 6PY 1.85909 0.00000 0.00000 0.00000 -0.00001
45 6PZ 0.00000 -19.32959 34.47389 0.00000 0.00000
46 7PX -0.70321 0.00000 0.00000 0.00000 0.00000
47 7PY -0.18050 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.49587 14.09409 0.00000 0.00000
49 8XX 0.00000 -0.02021 0.50923 0.00000 0.00000
50 8YY 0.00000 -0.02021 0.50923 0.00000 0.00000
51 8ZZ 0.00000 0.02043 -0.97612 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.01509 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00387 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 -0.88283 -0.83900 0.00000 0.00000
56 9YY 0.00000 -0.88283 -0.83900 0.00000 0.00000
57 9ZZ 0.00000 2.76275 -10.43731 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.07269 0.00000 0.00000 0.00000 0.00000
60 9YZ -0.01866 0.00000 0.00000 0.00000 0.00000
61 10XXX -3.51406 0.00000 0.00000 -0.45032 0.02566
62 10YYY -0.90199 0.00000 0.00000 -0.02566 -0.45032
63 10ZZZ 0.00000 7.39833 -0.87228 0.00000 0.00000
64 10XYY -1.57154 0.00000 0.00000 0.60417 -0.03442
65 10XXY -0.40338 0.00000 0.00000 0.03442 0.60417
66 10XXZ 0.00000 3.29259 -0.67017 0.00000 0.00000
67 10XZZ -1.55943 0.00000 0.00000 0.00000 0.00000
68 10YZZ -0.40027 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 3.29259 -0.67017 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 -- 5.50710 5.50710 6.55493 6.55493 6.57801
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 -5.15930 4.59584 0.00000 0.00000 0.00000
6 5PY -4.59584 -5.15930 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 21.41659 -19.07762 0.00000 0.00000 0.00000
9 6PY 19.07762 21.41659 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.73929 0.65855 0.00000 0.00000 0.00000
12 7PY -0.65855 -0.73929 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 0.10476 0.18295
15 8YY 0.00000 0.00000 0.00000 -0.10476 -0.18295
16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.12096 0.00000 0.00000
18 8XZ 0.35881 -0.31962 0.00000 0.00000 0.00000
19 8YZ 0.31962 0.35881 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 0.00000 -0.14040 1.41174
21 9YY 0.00000 0.00000 0.00000 0.14040 -1.41174
22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 -0.16212 0.00000 0.00000
24 9XZ 2.52626 -2.25036 0.00000 0.00000 0.00000
25 9YZ 2.25036 2.52626 0.00000 0.00000 0.00000
26 10XXX -7.50769 6.68775 0.00000 0.00000 0.00000
27 10YYY -6.68775 -7.50769 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 10XYY -3.35754 2.99085 0.00000 0.00000 0.00000
30 10XXY -2.99085 -3.35754 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 0.00000 0.55087 1.23701
32 10XZZ -3.18141 2.83395 0.00000 0.00000 0.00000
33 10YZZ -2.83395 -3.18141 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 0.00000 -0.55087 -1.23701
35 10XYZ 0.00000 0.00000 0.63609 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 5.15930 -4.59584 0.00000 0.00000 0.00000
41 5PY 4.59584 5.15930 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 6PX -21.41659 19.07762 0.00000 0.00000 0.00000
44 6PY -19.07762 -21.41659 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PX 0.73929 -0.65855 0.00000 0.00000 0.00000
47 7PY 0.65855 0.73929 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 0.10476 -0.18295
50 8YY 0.00000 0.00000 0.00000 -0.10476 0.18295
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.12096 0.00000 0.00000
53 8XZ 0.35881 -0.31962 0.00000 0.00000 0.00000
54 8YZ 0.31962 0.35881 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00000 -0.14040 -1.41174
56 9YY 0.00000 0.00000 0.00000 0.14040 1.41174
57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 -0.16212 0.00000 0.00000
59 9XZ 2.52626 -2.25036 0.00000 0.00000 0.00000
60 9YZ 2.25036 2.52626 0.00000 0.00000 0.00000
61 10XXX 7.50769 -6.68775 0.00000 0.00000 0.00000
62 10YYY 6.68775 7.50769 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 10XYY 3.35754 -2.99085 0.00000 0.00000 0.00000
65 10XXY 2.99085 3.35754 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00000 -0.55087 1.23701
67 10XZZ 3.18141 -2.83395 0.00000 0.00000 0.00000
68 10YZZ 2.83395 3.18141 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00000 0.55087 -1.23701
70 10XYZ 0.00000 0.00000 -0.63609 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 6.57801 6.65101 6.81350 6.81350 6.87689
1 1 H 1S 0.00000 -0.51073 0.00000 0.00000 0.00000
2 2S 0.00000 25.12414 0.00000 0.00000 0.00000
3 3S 0.00000 15.46967 0.00000 0.00000 0.00000
4 4S 0.00000 -1.41370 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.00001 0.00001 0.19654
6 5PY 0.00000 0.00000 0.00001 0.00001 -0.63565
7 5PZ 0.00000 0.23488 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00004 -0.00005 -0.03067
9 6PY 0.00000 0.00000 -0.00005 -0.00004 0.09919
10 6PZ 0.00000 14.24323 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02792
12 7PY 0.00000 0.00000 0.00000 0.00000 0.09032
13 7PZ 0.00000 3.50837 0.00000 0.00000 0.00000
14 8XX 0.00000 -0.86001 0.00000 0.00000 0.00000
15 8YY 0.00000 -0.86001 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.82018 0.00000 0.00000 0.00000
17 8XY 0.21125 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 0.12162
19 8YZ 0.00000 0.00000 0.00000 0.00000 -0.39334
20 9XX 0.00000 -1.73367 0.00000 0.00000 0.00000
21 9YY 0.00000 -1.73367 0.00000 0.00000 0.00000
22 9ZZ 0.00000 1.71420 0.00000 0.00000 0.00000
23 9XY 1.63013 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 -0.00001 -0.37352
25 9YZ 0.00000 0.00000 -0.00001 0.00000 1.20806
26 10XXX 0.00000 0.00000 0.50716 -0.64519 0.27587
27 10YYY 0.00000 0.00000 -0.64519 -0.50716 -0.89224
28 10ZZZ 0.00000 -1.52300 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.68044 0.86564 0.12337
30 10XXY 0.00000 0.00000 0.86564 0.68044 -0.39902
31 10XXZ 0.00000 -1.74411 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -0.00001 0.00001 -0.37573
33 10YZZ 0.00000 0.00000 0.00001 0.00001 1.21519
34 10YYZ 0.00000 -1.74411 0.00000 0.00000 0.00000
35 10XYZ 1.42838 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.51073 0.00000 0.00000 0.00000
37 2S 0.00000 -25.12414 0.00000 0.00000 0.00000
38 3S 0.00000 -15.46967 0.00000 0.00000 0.00000
39 4S 0.00000 1.41370 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00001 -0.00001 0.19654
41 5PY 0.00000 0.00000 -0.00001 -0.00001 -0.63565
42 5PZ 0.00000 0.23488 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -0.00004 0.00005 -0.03067
44 6PY 0.00000 0.00000 0.00005 0.00004 0.09918
45 6PZ 0.00000 14.24323 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 -0.02792
47 7PY 0.00000 0.00000 0.00000 0.00000 0.09032
48 7PZ 0.00000 3.50837 0.00000 0.00000 0.00000
49 8XX 0.00000 0.86001 0.00000 0.00000 0.00000
50 8YY 0.00000 0.86001 0.00000 0.00000 0.00000
51 8ZZ 0.00000 -0.82018 0.00000 0.00000 0.00000
52 8XY -0.21125 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 -0.12162
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.39334
55 9XX 0.00000 1.73367 0.00000 0.00000 0.00000
56 9YY 0.00000 1.73367 0.00000 0.00000 0.00000
57 9ZZ 0.00000 -1.71420 0.00000 0.00000 0.00000
58 9XY -1.63013 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.00001 0.37352
60 9YZ 0.00000 0.00000 -0.00001 0.00000 -1.20806
61 10XXX 0.00000 0.00000 -0.50716 0.64519 0.27587
62 10YYY 0.00000 0.00000 0.64519 0.50716 -0.89224
63 10ZZZ 0.00000 -1.52300 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.68044 -0.86564 0.12337
65 10XXY 0.00000 0.00000 -0.86564 -0.68044 -0.39902
66 10XXZ 0.00000 -1.74411 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00001 -0.00001 -0.37573
68 10YZZ 0.00000 0.00000 -0.00001 -0.00001 1.21519
69 10YYZ 0.00000 -1.74411 0.00000 0.00000 0.00000
70 10XYZ 1.42838 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 6.87689 6.94048 7.16572 7.16572 7.52267
1 1 H 1S 0.00000 0.54024 0.00000 0.00000 0.00000
2 2S 0.00000 -7.69842 0.00000 0.00000 0.00000
3 3S 0.00000 -1.83874 0.00000 0.00000 0.00000
4 4S 0.00000 0.29802 0.00000 0.00000 0.00000
5 5PX -0.63565 0.00000 -1.53536 -2.02576 0.00000
6 5PY -0.19654 0.00000 -2.02576 1.53536 0.00000
7 5PZ 0.00000 -3.20719 0.00000 0.00000 0.00000
8 6PX 0.09919 0.00000 13.32269 17.57802 0.00000
9 6PY 0.03067 0.00000 17.57802 -13.32269 0.00000
10 6PZ 0.00000 13.57532 0.00000 0.00000 0.00000
11 7PX 0.09032 0.00000 1.03478 1.36529 0.00000
12 7PY 0.02792 0.00000 1.36529 -1.03478 0.00000
13 7PZ 0.00000 0.85270 0.00000 0.00000 0.00000
14 8XX 0.00000 0.35082 0.00000 0.00000 0.70492
15 8YY 0.00000 0.35082 0.00000 0.00000 -0.70492
16 8ZZ 0.00000 1.38009 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.39334 0.00000 0.81386 1.07381 0.00000
19 8YZ -0.12162 0.00000 1.07381 -0.81386 0.00000
20 9XX 0.00000 0.62546 0.00000 0.00000 -0.26999
21 9YY 0.00000 0.62546 0.00000 0.00000 0.26999
22 9ZZ 0.00000 5.78930 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 1.20806 0.00000 3.26927 4.31349 0.00000
25 9YZ 0.37352 0.00000 4.31349 -3.26927 0.00000
26 10XXX -0.89224 0.00000 -3.46562 -4.57255 0.00000
27 10YYY -0.27587 0.00000 -4.57255 3.46562 0.00000
28 10ZZZ 0.00000 -2.40486 0.00000 0.00000 0.00000
29 10XYY -0.39902 0.00000 -1.54987 -2.04491 0.00000
30 10XXY -0.12337 0.00000 -2.04491 1.54987 0.00000
31 10XXZ 0.00000 -2.25993 0.00000 0.00000 -0.34962
32 10XZZ 1.21519 0.00000 -0.16364 -0.21590 0.00000
33 10YZZ 0.37573 0.00000 -0.21590 0.16364 0.00000
34 10YYZ 0.00000 -2.25993 0.00000 0.00000 0.34962
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.54024 0.00000 0.00000 0.00000
37 2S 0.00000 -7.69842 0.00000 0.00000 0.00000
38 3S 0.00000 -1.83874 0.00000 0.00000 0.00000
39 4S 0.00000 0.29802 0.00000 0.00000 0.00000
40 5PX -0.63565 0.00000 1.53536 2.02576 0.00000
41 5PY -0.19654 0.00000 2.02576 -1.53536 0.00000
42 5PZ 0.00000 3.20719 0.00000 0.00000 0.00000
43 6PX 0.09918 0.00000 -13.32269 -17.57802 0.00000
44 6PY 0.03067 0.00000 -17.57802 13.32269 0.00000
45 6PZ 0.00000 -13.57532 0.00000 0.00000 0.00000
46 7PX 0.09032 0.00000 -1.03478 -1.36529 0.00000
47 7PY 0.02792 0.00000 -1.36529 1.03478 0.00000
48 7PZ 0.00000 -0.85270 0.00000 0.00000 0.00000
49 8XX 0.00000 0.35082 0.00000 0.00000 0.70492
50 8YY 0.00000 0.35082 0.00000 0.00000 -0.70492
51 8ZZ 0.00000 1.38009 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.39334 0.00000 0.81386 1.07381 0.00000
54 8YZ 0.12162 0.00000 1.07381 -0.81386 0.00000
55 9XX 0.00000 0.62546 0.00000 0.00000 -0.26999
56 9YY 0.00000 0.62546 0.00000 0.00000 0.26999
57 9ZZ 0.00000 5.78930 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -1.20806 0.00000 3.26927 4.31349 0.00000
60 9YZ -0.37352 0.00000 4.31349 -3.26927 0.00000
61 10XXX -0.89224 0.00000 3.46562 4.57255 0.00000
62 10YYY -0.27587 0.00000 4.57255 -3.46562 0.00000
63 10ZZZ 0.00000 2.40486 0.00000 0.00000 0.00000
64 10XYY -0.39902 0.00000 1.54987 2.04491 0.00000
65 10XXY -0.12337 0.00000 2.04491 -1.54987 0.00000
66 10XXZ 0.00000 2.25993 0.00000 0.00000 0.34962
67 10XZZ 1.21519 0.00000 0.16364 0.21590 0.00000
68 10YZZ 0.37573 0.00000 0.21590 -0.16364 0.00000
69 10YYZ 0.00000 2.25993 0.00000 0.00000 -0.34962
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 7.52268 8.47894 8.61554 8.76761 8.76761
1 1 H 1S 0.00000 0.51087 -0.18616 0.00000 0.00000
2 2S 0.00000 2.62653 77.89165 0.00000 0.00000
3 3S 0.00000 -0.83894 10.73389 0.00000 0.00000
4 4S 0.00000 0.08278 0.28757 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -1.13799 -0.52347
6 5PY 0.00000 0.00000 0.00000 0.52347 -1.13799
7 5PZ 0.00000 0.99213 -2.85058 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 5.26847 2.42350
9 6PY 0.00000 0.00000 0.00000 -2.42350 5.26847
10 6PZ 0.00000 -4.10617 50.80186 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.36694 -0.16879
12 7PY 0.00000 0.00000 0.00000 0.16879 -0.36694
13 7PZ 0.00000 -1.22604 4.37297 0.00000 0.00000
14 8XX 0.00000 -0.47666 -0.66769 0.00000 0.00000
15 8YY 0.00000 -0.47666 -0.66769 0.00000 0.00000
16 8ZZ 0.00000 0.29339 2.56890 0.00000 0.00000
17 8XY 0.81397 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.25055 0.11525
19 8YZ 0.00000 0.00000 0.00000 -0.11525 0.25055
20 9XX 0.00000 0.76596 2.41395 0.00000 0.00000
21 9YY 0.00000 0.76596 2.41395 0.00000 0.00000
22 9ZZ 0.00000 -2.12736 9.51018 0.00000 0.00000
23 9XY -0.31176 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.15070 0.06932
25 9YZ 0.00000 0.00000 0.00000 -0.06932 0.15070
26 10XXX 0.00000 0.00000 0.00000 -3.14722 -1.44772
27 10YYY 0.00000 0.00000 0.00000 1.44772 -3.14722
28 10ZZZ 0.00000 0.25739 -9.03244 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -1.40748 -0.64744
30 10XXY 0.00000 0.00000 0.00000 0.64744 -1.40748
31 10XXZ 0.00000 0.64638 -2.88090 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.89773 -0.41296
33 10YZZ 0.00000 0.00000 0.00000 0.41296 -0.89773
34 10YYZ 0.00000 0.64638 -2.88090 0.00000 0.00000
35 10XYZ -0.40370 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.51087 0.18616 0.00000 0.00000
37 2S 0.00000 2.62652 -77.89165 0.00000 0.00000
38 3S 0.00000 -0.83894 -10.73389 0.00000 0.00000
39 4S 0.00000 0.08278 -0.28757 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -1.13799 -0.52347
41 5PY 0.00000 0.00000 0.00000 0.52347 -1.13799
42 5PZ 0.00000 -0.99213 -2.85058 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 5.26847 2.42350
44 6PY 0.00000 0.00000 0.00000 -2.42350 5.26847
45 6PZ 0.00000 4.10618 50.80186 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.36694 -0.16879
47 7PY 0.00000 0.00000 0.00000 0.16879 -0.36694
48 7PZ 0.00000 1.22604 4.37297 0.00000 0.00000
49 8XX 0.00000 -0.47666 0.66769 0.00000 0.00000
50 8YY 0.00000 -0.47666 0.66769 0.00000 0.00000
51 8ZZ 0.00000 0.29339 -2.56890 0.00000 0.00000
52 8XY 0.81397 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.25055 -0.11525
54 8YZ 0.00000 0.00000 0.00000 0.11525 -0.25055
55 9XX 0.00000 0.76596 -2.41395 0.00000 0.00000
56 9YY 0.00000 0.76596 -2.41395 0.00000 0.00000
57 9ZZ 0.00000 -2.12736 -9.51018 0.00000 0.00000
58 9XY -0.31176 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.15070 -0.06932
60 9YZ 0.00000 0.00000 0.00000 0.06932 -0.15070
61 10XXX 0.00000 0.00000 0.00000 -3.14722 -1.44772
62 10YYY 0.00000 0.00000 0.00000 1.44772 -3.14722
63 10ZZZ 0.00000 -0.25739 -9.03244 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -1.40748 -0.64744
65 10XXY 0.00000 0.00000 0.00000 0.64744 -1.40748
66 10XXZ 0.00000 -0.64638 -2.88090 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.89773 -0.41296
68 10YZZ 0.00000 0.00000 0.00000 0.41296 -0.89773
69 10YYZ 0.00000 -0.64638 -2.88090 0.00000 0.00000
70 10XYZ 0.40370 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 9.29661 9.78235 9.78235 10.37279 10.37279
1 1 H 1S -0.20357 0.00000 0.00000 0.00000 0.00000
2 2S -2.75782 0.00000 0.00000 0.00000 0.00000
3 3S 0.98585 0.00000 0.00000 0.00000 0.00000
4 4S -0.15519 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -2.85161 2.57562 -0.39005 -0.82491
6 5PY 0.00000 -2.57562 -2.85161 -0.82491 0.39005
7 5PZ -3.51913 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 13.25422 -11.97142 -0.58519 -1.23759
9 6PY 0.00000 11.97142 13.25422 -1.23759 0.58519
10 6PZ 15.97896 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.51236 0.46277 0.04790 0.10131
12 7PY 0.00000 -0.46277 -0.51236 0.10131 -0.04790
13 7PZ -0.00210 0.00000 0.00000 0.00000 0.00000
14 8XX 0.15343 0.00000 0.00000 0.00000 0.00000
15 8YY 0.15343 0.00000 0.00000 0.00000 0.00000
16 8ZZ -0.47250 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.25670 0.23186 0.27586 0.58340
19 8YZ 0.00000 -0.23186 -0.25670 0.58340 -0.27586
20 9XX -0.75571 0.00000 0.00000 0.00000 0.00000
21 9YY -0.75571 0.00000 0.00000 0.00000 0.00000
22 9ZZ 2.47211 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 1.16829 -1.05522 0.20957 0.44320
25 9YZ 0.00000 1.05522 1.16829 0.44320 -0.20957
26 10XXX 0.00000 -5.68889 5.13829 0.11392 0.24092
27 10YYY 0.00000 -5.13829 -5.68889 0.24092 -0.11392
28 10ZZZ -6.20868 0.00000 0.00000 0.00000 0.00000
29 10XYY 0.00000 -2.54415 2.29791 0.05095 0.10774
30 10XXY 0.00000 -2.29791 -2.54415 0.10774 -0.05095
31 10XXZ -3.23180 0.00000 0.00000 0.00000 0.00000
32 10XZZ 0.00000 -2.31587 2.09173 0.70832 1.49800
33 10YZZ 0.00000 -2.09173 -2.31587 1.49800 -0.70832
34 10YYZ -3.23180 0.00000 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.20357 0.00000 0.00000 0.00000 0.00000
37 2S -2.75782 0.00000 0.00000 0.00000 0.00000
38 3S 0.98585 0.00000 0.00000 0.00000 0.00000
39 4S -0.15519 0.00000 0.00000 0.00000 0.00000
40 5PX 0.00000 2.85161 -2.57562 -0.39005 -0.82491
41 5PY 0.00000 2.57562 2.85161 -0.82491 0.39005
42 5PZ 3.51913 0.00000 0.00000 0.00000 0.00000
43 6PX 0.00000 -13.25422 11.97142 -0.58519 -1.23759
44 6PY 0.00000 -11.97142 -13.25422 -1.23759 0.58519
45 6PZ -15.97896 0.00000 0.00000 0.00000 0.00000
46 7PX 0.00000 0.51236 -0.46277 0.04790 0.10131
47 7PY 0.00000 0.46277 0.51236 0.10131 -0.04790
48 7PZ 0.00210 0.00000 0.00000 0.00000 0.00000
49 8XX 0.15343 0.00000 0.00000 0.00000 0.00000
50 8YY 0.15343 0.00000 0.00000 0.00000 0.00000
51 8ZZ -0.47250 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 -0.25670 0.23186 -0.27586 -0.58340
54 8YZ 0.00000 -0.23186 -0.25670 -0.58340 0.27586
55 9XX -0.75571 0.00000 0.00000 0.00000 0.00000
56 9YY -0.75571 0.00000 0.00000 0.00000 0.00000
57 9ZZ 2.47211 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 1.16829 -1.05522 -0.20957 -0.44320
60 9YZ 0.00000 1.05522 1.16829 -0.44320 0.20957
61 10XXX 0.00000 5.68889 -5.13829 0.11392 0.24092
62 10YYY 0.00000 5.13829 5.68889 0.24092 -0.11392
63 10ZZZ 6.20868 0.00000 0.00000 0.00000 0.00000
64 10XYY 0.00000 2.54415 -2.29791 0.05095 0.10774
65 10XXY 0.00000 2.29791 2.54415 0.10774 -0.05095
66 10XXZ 3.23180 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 2.31587 -2.09173 0.70832 1.49800
68 10YZZ 0.00000 2.09173 2.31587 1.49800 -0.70832
69 10YYZ 3.23180 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 -- 10.92008 10.98650 10.98652 13.17239 13.40502
1 1 H 1S 0.00513 0.00000 0.00000 -0.40056 -0.61775
2 2S 21.25748 0.00000 0.00000 52.34579 7.91840
3 3S 20.73310 0.00000 0.00000 15.67725 2.07212
4 4S -0.30665 0.00000 0.00000 -0.98203 -0.29273
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 3.18973 0.00000 0.00000 1.05351 0.36280
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 -3.42607 0.00000 0.00000 26.89817 -2.63319
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 6.26025 0.00000 0.00000 4.10944 -0.28266
14 8XX -0.62662 1.46808 0.00000 -2.65485 -1.57116
15 8YY -0.62662 -1.46808 0.00000 -2.65485 -1.57116
16 8ZZ 0.68671 0.00000 0.00000 0.77114 -3.33214
17 8XY 0.00000 0.00000 1.69519 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 -1.45214 0.59591 0.00000 -1.33958 -1.40378
21 9YY -1.45214 -0.59591 0.00000 -1.33958 -1.40378
22 9ZZ 1.47345 0.00000 0.00000 3.62568 -2.94574
23 9XY 0.00000 0.00000 0.68809 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 6.93739 0.00000 0.00000 -3.16125 -0.63416
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 2.55428 1.20670 0.00000 -1.77523 0.34176
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 2.55428 -1.20670 0.00000 -1.77523 0.34176
35 10XYZ 0.00000 0.00000 1.39337 0.00000 0.00000
36 2 H 1S -0.00513 0.00000 0.00000 0.40056 -0.61775
37 2S -21.25748 0.00000 0.00000 -52.34579 7.91840
38 3S -20.73310 0.00000 0.00000 -15.67725 2.07212
39 4S 0.30665 0.00000 0.00000 0.98203 -0.29273
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 3.18973 0.00000 0.00000 1.05351 -0.36280
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 -3.42607 0.00000 0.00000 26.89817 2.63319
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 6.26025 0.00000 0.00000 4.10944 0.28266
49 8XX 0.62662 -1.46808 0.00000 2.65485 -1.57116
50 8YY 0.62662 1.46808 0.00000 2.65485 -1.57116
51 8ZZ -0.68671 0.00000 0.00000 -0.77114 -3.33214
52 8XY 0.00000 0.00000 -1.69519 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 1.45214 -0.59591 0.00000 1.33958 -1.40378
56 9YY 1.45214 0.59591 0.00000 1.33958 -1.40378
57 9ZZ -1.47345 0.00000 0.00000 -3.62568 -2.94574
58 9XY 0.00000 0.00000 -0.68809 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 6.93739 0.00000 0.00000 -3.16125 0.63416
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 2.55428 1.20670 0.00000 -1.77523 -0.34176
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 2.55428 -1.20670 0.00000 -1.77523 -0.34176
70 10XYZ 0.00000 0.00000 1.39337 0.00000 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 14.78448 14.78448 17.94701 26.98934 33.80013
1 1 H 1S 0.00000 0.00000 0.59442 -5.16169 -6.19595
2 2S 0.00000 0.00000 127.57874 9.22683 8.19409
3 3S 0.00000 0.00000 13.36659 2.71008 0.41335
4 4S 0.00000 0.00000 1.94394 -0.32148 -1.07042
5 5PX 2.72851 2.03417 0.00000 0.00000 0.00000
6 5PY -2.03417 2.72851 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -22.02825 0.67582 -2.62427
8 6PX 2.80639 2.09223 0.00000 0.00000 0.00000
9 6PY -2.09223 2.80639 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 124.52192 -1.06539 -0.67242
11 7PX 0.95808 0.71427 0.00000 0.00000 0.00000
12 7PY -0.71427 0.95808 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 7.98584 1.04580 -1.21098
14 8XX 0.00000 0.00000 -1.16408 -3.31878 -3.03883
15 8YY 0.00000 0.00000 -1.16408 -3.31878 -3.03883
16 8ZZ 0.00000 0.00000 1.60038 -1.80335 -4.88082
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 2.84577 2.12159 0.00000 0.00000 0.00000
19 8YZ -2.12159 2.84577 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 10.41763 -2.42023 -2.57979
21 9YY 0.00000 0.00000 10.41763 -2.42023 -2.57979
22 9ZZ 0.00000 0.00000 25.07980 -0.88521 -2.95568
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 1.74737 1.30271 0.00000 0.00000 0.00000
25 9YZ -1.30271 1.74737 0.00000 0.00000 0.00000
26 10XXX 0.48016 0.35797 0.00000 0.00000 0.00000
27 10YYY -0.35797 0.48016 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 -33.39136 2.21776 -0.46935
29 10XYY 0.21473 0.16009 0.00000 0.00000 0.00000
30 10XXY -0.16009 0.21473 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 -15.97061 0.34411 0.26694
32 10XZZ 1.70989 1.27477 0.00000 0.00000 0.00000
33 10YZZ -1.27477 1.70989 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 -15.97061 0.34411 0.26694
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 -0.59442 -5.16169 6.19595
37 2S 0.00000 0.00000-127.57874 9.22683 -8.19409
38 3S 0.00000 0.00000 -13.36659 2.71008 -0.41335
39 4S 0.00000 0.00000 -1.94394 -0.32148 1.07042
40 5PX -2.72851 -2.03417 0.00000 0.00000 0.00000
41 5PY 2.03417 -2.72851 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 -22.02825 -0.67582 -2.62427
43 6PX -2.80639 -2.09223 0.00000 0.00000 0.00000
44 6PY 2.09223 -2.80639 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 124.52192 1.06539 -0.67242
46 7PX -0.95808 -0.71427 0.00000 0.00000 0.00000
47 7PY 0.71427 -0.95808 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 7.98584 -1.04580 -1.21098
49 8XX 0.00000 0.00000 1.16408 -3.31878 3.03883
50 8YY 0.00000 0.00000 1.16408 -3.31878 3.03883
51 8ZZ 0.00000 0.00000 -1.60038 -1.80335 4.88082
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 2.84577 2.12159 0.00000 0.00000 0.00000
54 8YZ -2.12159 2.84577 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 -10.41763 -2.42023 2.57979
56 9YY 0.00000 0.00000 -10.41763 -2.42023 2.57979
57 9ZZ 0.00000 0.00000 -25.07980 -0.88521 2.95568
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 1.74737 1.30271 0.00000 0.00000 0.00000
60 9YZ -1.30271 1.74737 0.00000 0.00000 0.00000
61 10XXX -0.48016 -0.35797 0.00000 0.00000 0.00000
62 10YYY 0.35797 -0.48016 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 -33.39136 -2.21776 -0.46935
64 10XYY -0.21473 -0.16009 0.00000 0.00000 0.00000
65 10XXY 0.16009 -0.21473 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 -15.97061 -0.34411 0.26694
67 10XZZ -1.70989 -1.27477 0.00000 0.00000 0.00000
68 10YZZ 1.27477 -1.70989 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 -15.97061 -0.34411 0.26694
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 H 1S 0.00891
2 2S 0.01955 0.04290
3 3S 0.02156 0.04731 0.05216
4 4S 0.00702 0.01540 0.01698 0.00553
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 0.00132 0.00291 0.00321 0.00104 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 -0.00155 -0.00341 -0.00376 -0.00122 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 0.00056 0.00123 0.00135 0.00044 0.00000
14 8XX 0.00007 0.00015 0.00017 0.00005 0.00000
15 8YY 0.00007 0.00015 0.00017 0.00005 0.00000
16 8ZZ 0.00035 0.00077 0.00085 0.00028 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 0.00020 0.00043 0.00048 0.00015 0.00000
21 9YY 0.00020 0.00043 0.00048 0.00015 0.00000
22 9ZZ -0.00061 -0.00135 -0.00148 -0.00048 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 0.00075 0.00165 0.00182 0.00059 0.00000
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 0.00034 0.00075 0.00083 0.00027 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00034 0.00075 0.00083 0.00027 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00891 0.01955 0.02156 0.00702 0.00000
37 2S 0.01955 0.04290 0.04731 0.01540 0.00000
38 3S 0.02156 0.04731 0.05216 0.01698 0.00000
39 4S 0.00702 0.01540 0.01698 0.00553 0.00000
40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PZ -0.00132 -0.00291 -0.00321 -0.00104 0.00000
43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 6PZ 0.00155 0.00341 0.00376 0.00122 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ -0.00056 -0.00123 -0.00135 -0.00044 0.00000
49 8XX 0.00007 0.00015 0.00017 0.00005 0.00000
50 8YY 0.00007 0.00015 0.00017 0.00005 0.00000
51 8ZZ 0.00035 0.00077 0.00085 0.00028 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00020 0.00043 0.00048 0.00015 0.00000
56 9YY 0.00020 0.00043 0.00048 0.00015 0.00000
57 9ZZ -0.00061 -0.00135 -0.00148 -0.00048 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
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 -0.00075 -0.00165 -0.00182 -0.00059 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ -0.00034 -0.00075 -0.00083 -0.00027 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 -0.00034 -0.00075 -0.00083 -0.00027 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 0.00020
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.00023 0.00000 0.00000 0.00027
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 0.00008 0.00000 0.00000 -0.00010
14 8XX 0.00000 0.00001 0.00000 0.00000 -0.00001
15 8YY 0.00000 0.00001 0.00000 0.00000 -0.00001
16 8ZZ 0.00000 0.00005 0.00000 0.00000 -0.00006
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 0.00003 0.00000 0.00000 -0.00003
21 9YY 0.00000 0.00003 0.00000 0.00000 -0.00003
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31 32 33 34 35
31 10XXZ 0.00001
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50 8YY 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
55 9XX 0.00001 0.00000 0.00000 0.00001 0.00000
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36 37 38 39 40
36 2 H 1S 0.00891
37 2S 0.01955 0.04290
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70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 5PY 0.00000
42 5PZ 0.00000 0.00020
43 6PX 0.00000 0.00000 0.00000
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45 6PZ 0.00000 -0.00023 0.00000 0.00000 0.00027
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48 7PZ 0.00000 0.00008 0.00000 0.00000 -0.00010
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 -0.00005 0.00000 0.00000 0.00006
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 -0.00003 0.00000 0.00000 0.00003
56 9YY 0.00000 -0.00003 0.00000 0.00000 0.00003
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58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
46 7PX 0.00000
47 7PY 0.00000 0.00000
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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 -0.00001 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
56 9YY 0.00001 0.00000 0.00000 0.00000 0.00000
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58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
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63 10ZZZ -0.00003 0.00000 0.00000 0.00000 -0.00002
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 0.00004
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 -0.00002 0.00005 0.00000 0.00000 0.00000
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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
66 10XXZ 0.00000 0.00000 0.00003 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 0.01782
2 2S 0.02785 0.08581
3 3S 0.01655 0.07539 0.10431
4 4S 0.00264 0.01443 0.02781 0.01105
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14 8XX 0.00006 0.00022 0.00017 0.00003 0.00000
15 8YY 0.00006 0.00022 0.00017 0.00003 0.00000
16 8ZZ 0.00030 0.00109 0.00087 0.00016 0.00000
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30 10XXY 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 0.00427 0.01584 0.01338 0.00245 0.00000
37 2S 0.01584 0.06010 0.06335 0.01343 0.00000
38 3S 0.01338 0.06335 0.09296 0.02620 0.00000
39 4S 0.00245 0.01343 0.02620 0.01062 0.00000
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66 10XXZ 0.00014 0.00054 0.00029 0.00002 0.00000
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69 10YYZ 0.00014 0.00054 0.00029 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
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14 8XX 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00001 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00007
14 8XX 0.00000 0.00000 0.00000 0.00000
15 8YY 0.00000 0.00000 0.00000 0.00000 0.00000
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26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
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35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00034 0.00002 0.00002
37 2S 0.00000 0.00000 0.00126 0.00013 0.00013
38 3S 0.00000 0.00000 0.00114 0.00014 0.00014
39 4S 0.00000 0.00000 0.00016 0.00003 0.00003
40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 -0.00002 0.00001 0.00001
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44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00007 -0.00001 -0.00001
46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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48 7PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000
50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.00000 0.00001 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00001 0.00000 0.00000
56 9YY 0.00000 0.00000 0.00001 0.00000 0.00000
57 9ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000
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60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 -0.00003 0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 -0.00001 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8ZZ 0.00003
17 8XY 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000
19 8YZ 0.00000 0.00000 0.00000 0.00000
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21 9YY 0.00000 0.00000 0.00000 0.00000 0.00000
22 9ZZ -0.00003 0.00000 0.00000 0.00000 -0.00001
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
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28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00000 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00044 0.00000 0.00000 0.00000 0.00003
37 2S 0.00091 0.00000 0.00000 0.00000 0.00033
38 3S 0.00075 0.00000 0.00000 0.00000 0.00057
39 4S 0.00014 0.00000 0.00000 0.00000 0.00015
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 0.00003 0.00000 0.00000 0.00000 0.00000
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44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 6PZ -0.00004 0.00000 0.00000 0.00000 -0.00002
46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00001 0.00000 0.00000 0.00000 0.00001
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50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000
51 8ZZ 0.00001 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 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 0.00000
57 9ZZ -0.00002 0.00000 0.00000 0.00000 -0.00001
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
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61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 0.00002 0.00000 0.00000 0.00000 0.00001
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65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9YY 0.00001
22 9ZZ -0.00001 0.00008
23 9XY 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 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 0.00000 0.00000 0.00000 0.00000
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 0.00000 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00003 -0.00056 0.00000 0.00000 0.00000
37 2S 0.00033 -0.00180 0.00000 0.00000 0.00000
38 3S 0.00057 -0.00201 0.00000 0.00000 0.00000
39 4S 0.00015 -0.00049 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00004 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 6PZ -0.00002 -0.00004 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00001 -0.00001 0.00000 0.00000 0.00000
49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000
50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000
51 8ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 -0.00001 0.00000 0.00000 0.00000
56 9YY 0.00001 -0.00001 0.00000 0.00000 0.00000
57 9ZZ -0.00001 0.00005 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00001 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00001 0.00001 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10XXX 0.00000
27 10YYY 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00013
29 10XYY 0.00000 0.00000 0.00000 0.00000
30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 0.00003 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 0.00003 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00094 0.00000 0.00000
37 2S 0.00000 0.00000 0.00186 0.00000 0.00000
38 3S 0.00000 0.00000 0.00087 0.00000 0.00000
39 4S 0.00000 0.00000 0.00007 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 -0.00004 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00007 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
49 8XX 0.00000 0.00000 0.00001 0.00000 0.00000
50 8YY 0.00000 0.00000 0.00001 0.00000 0.00000
51 8ZZ 0.00000 0.00000 0.00002 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00001 0.00000 0.00000
56 9YY 0.00000 0.00000 0.00001 0.00000 0.00000
57 9ZZ 0.00000 0.00000 0.00001 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 -0.00003 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 -0.00001 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 -0.00001 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 10XXZ 0.00003
32 10XZZ 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000
34 10YYZ 0.00001 0.00000 0.00000 0.00003
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00014 0.00000 0.00000 0.00014 0.00000
37 2S 0.00054 0.00000 0.00000 0.00054 0.00000
38 3S 0.00029 0.00000 0.00000 0.00029 0.00000
39 4S 0.00002 0.00000 0.00000 0.00002 0.00000
40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00001 0.00000 0.00000 0.00001 0.00000
43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ -0.00001 0.00000 0.00000 -0.00001 0.00000
49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000
50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00001 0.00000 0.00000 0.00000 0.00000
56 9YY 0.00000 0.00000 0.00000 0.00001 0.00000
57 9ZZ 0.00001 0.00000 0.00000 0.00001 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00000 0.00000 -0.00001 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2 H 1S 0.01782
37 2S 0.02785 0.08581
38 3S 0.01655 0.07539 0.10431
39 4S 0.00264 0.01443 0.02781 0.01105
40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 8XX 0.00006 0.00022 0.00017 0.00003 0.00000
50 8YY 0.00006 0.00022 0.00017 0.00003 0.00000
51 8ZZ 0.00030 0.00109 0.00087 0.00016 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00005 0.00045 0.00067 0.00016 0.00000
56 9YY 0.00005 0.00045 0.00067 0.00016 0.00000
57 9ZZ -0.00017 -0.00140 -0.00210 -0.00051 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 5PY 0.00000
42 5PZ 0.00000 0.00039
43 6PX 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000
45 6PZ 0.00000 -0.00034 0.00000 0.00000 0.00054
46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00005 0.00000 0.00000 -0.00014
49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000
50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 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 0.00000
56 9YY 0.00000 0.00000 0.00000 0.00000 0.00000
57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00012 0.00000 0.00000 -0.00023
64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00004 0.00000 0.00000 -0.00008
67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00004 0.00000 0.00000 -0.00008
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 7PX 0.00000
47 7PY 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00007
49 8XX 0.00000 0.00000 0.00000 0.00000
50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 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 0.00000
56 9YY 0.00000 0.00000 0.00000 0.00000 0.00000
57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00006 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00002 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00002 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 8ZZ 0.00003
52 8XY 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00000 0.00000 0.00001
56 9YY 0.00000 0.00000 0.00000 0.00000 0.00000
57 9ZZ -0.00003 0.00000 0.00000 0.00000 -0.00001
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 9YY 0.00001
57 9ZZ -0.00001 0.00008
58 9XY 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 10XXX 0.00000
62 10YYY 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00013
64 10XYY 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00003 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00003 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 10XXZ 0.00003
67 10XZZ 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000
69 10YYZ 0.00001 0.00000 0.00000 0.00003
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 H 1S 0.10230 0.05115 0.05115 0.00000
2 2S 0.35953 0.17976 0.17976 0.00000
3 3S 0.42187 0.21093 0.21093 0.00000
4 4S 0.10885 0.05442 0.05442 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00461 0.00230 0.00230 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00832 -0.00416 -0.00416 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00297 0.00148 0.00148 0.00000
14 8XX 0.00081 0.00040 0.00040 0.00000
15 8YY 0.00081 0.00040 0.00040 0.00000
16 8ZZ 0.00470 0.00235 0.00235 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 0.00244 0.00122 0.00122 0.00000
21 9YY 0.00244 0.00122 0.00122 0.00000
22 9ZZ -0.00898 -0.00449 -0.00449 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 0.00388 0.00194 0.00194 0.00000
29 10XYY 0.00000 0.00000 0.00000 0.00000
30 10XXY 0.00000 0.00000 0.00000 0.00000
31 10XXZ 0.00106 0.00053 0.00053 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00106 0.00053 0.00053 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.10230 0.05115 0.05115 0.00000
37 2S 0.35953 0.17976 0.17976 0.00000
38 3S 0.42187 0.21093 0.21093 0.00000
39 4S 0.10885 0.05442 0.05442 0.00000
40 5PX 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00461 0.00230 0.00230 0.00000
43 6PX 0.00000 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000
45 6PZ -0.00832 -0.00416 -0.00416 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00297 0.00148 0.00148 0.00000
49 8XX 0.00081 0.00040 0.00040 0.00000
50 8YY 0.00081 0.00040 0.00040 0.00000
51 8ZZ 0.00470 0.00235 0.00235 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 0.00244 0.00122 0.00122 0.00000
56 9YY 0.00244 0.00122 0.00122 0.00000
57 9ZZ -0.00898 -0.00449 -0.00449 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 0.00388 0.00194 0.00194 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00106 0.00053 0.00053 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00106 0.00053 0.00053 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 H 0.552457 0.447543
2 H 0.447543 0.552457
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>= 4.5531
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= -1.7396 YY= -1.7396 ZZ= -1.4442
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0985 YY= -0.0985 ZZ= 0.1969
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0831 XYY= 0.0000
XXY= 0.0000 XXZ= -0.4349 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.4349 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1.5362 YYYY= -1.5362 ZZZZ= -2.3660 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.5121 XXZZ= -0.6738 YYZZ= -0.6738
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.058354417180D+00 E-N=-4.339443988025D+00 KE= 1.461787322547D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -0.494573 0.730894
2 V 0.083064 0.230600
3 V 0.118051 0.340608
4 V 0.333572 0.581249
5 V 0.333572 0.581249
6 V 0.428765 0.756696
7 V 0.652706 0.876250
8 V 0.660304 0.822974
9 V 0.660304 0.822974
10 V 0.842580 1.284962
11 V 0.956230 1.132155
12 V 1.330029 1.892802
13 V 1.502353 1.944122
14 V 1.502353 1.944122
15 V 1.767948 2.111430
16 V 1.767948 2.111430
17 V 1.951253 2.374358
18 V 2.021864 2.330417
19 V 2.021864 2.330417
20 V 2.351875 2.618481
21 V 2.351875 2.618481
22 V 2.404668 2.703265
23 V 2.404668 2.703265
24 V 2.585659 3.310709
25 V 2.592568 2.843469
26 V 3.032515 3.953003
27 V 3.547348 3.938605
28 V 3.624406 3.996611
29 V 3.624406 3.996611
30 V 3.905465 4.552448
31 V 3.905465 4.552448
32 V 4.835782 5.496032
33 V 5.361095 5.868954
34 V 5.453024 5.982495
35 V 5.453024 5.982495
36 V 5.507103 6.059021
37 V 5.507103 6.059021
38 V 6.554928 7.216774
39 V 6.554929 7.216774
40 V 6.578009 7.074373
41 V 6.578009 7.074373
42 V 6.651005 7.881766
43 V 6.813496 7.292898
44 V 6.813496 7.292898
45 V 6.876890 7.446841
46 V 6.876890 7.446841
47 V 6.940480 7.900314
48 V 7.165723 7.653182
49 V 7.165723 7.653182
50 V 7.522670 8.301255
51 V 7.522680 8.301256
52 V 8.478938 9.905398
53 V 8.615541 9.339414
54 V 8.767609 9.874828
55 V 8.767609 9.874828
56 V 9.296606 10.223534
57 V 9.782350 10.668199
58 V 9.782350 10.668199
59 V 10.372795 11.319062
60 V 10.372795 11.319062
61 V 10.920077 11.862846
62 V 10.986502 11.845463
63 V 10.986523 11.845464
64 V 13.172387 14.921827
65 V 13.405024 14.943550
66 V 14.784482 15.941159
67 V 14.784482 15.941159
68 V 17.947011 19.298440
69 V 26.989339 31.080824
70 V 33.800132 38.939539
Orbital energies and kinetic energies (beta):
1 2
1 O -0.494573 0.730894
2 V 0.083064 0.230600
3 V 0.118051 0.340608
4 V 0.333572 0.581249
5 V 0.333572 0.581249
6 V 0.428765 0.756696
7 V 0.652706 0.876250
8 V 0.660304 0.822974
9 V 0.660304 0.822974
10 V 0.842580 1.284962
11 V 0.956230 1.132155
12 V 1.330029 1.892802
13 V 1.502353 1.944122
14 V 1.502353 1.944122
15 V 1.767948 2.111430
16 V 1.767948 2.111430
17 V 1.951253 2.374358
18 V 2.021864 2.330417
19 V 2.021864 2.330417
20 V 2.351875 2.618481
21 V 2.351875 2.618481
22 V 2.404668 2.703265
23 V 2.404668 2.703265
24 V 2.585659 3.310709
25 V 2.592568 2.843469
26 V 3.032515 3.953003
27 V 3.547348 3.938605
28 V 3.624406 3.996611
29 V 3.624406 3.996611
30 V 3.905465 4.552448
31 V 3.905465 4.552448
32 V 4.835782 5.496032
33 V 5.361095 5.868954
34 V 5.453024 5.982495
35 V 5.453024 5.982495
36 V 5.507103 6.059021
37 V 5.507103 6.059021
38 V 6.554928 7.216774
39 V 6.554929 7.216774
40 V 6.578009 7.074373
41 V 6.578009 7.074373
42 V 6.651005 7.881766
43 V 6.813496 7.292898
44 V 6.813496 7.292898
45 V 6.876890 7.446841
46 V 6.876890 7.446841
47 V 6.940480 7.900314
48 V 7.165723 7.653182
49 V 7.165723 7.653182
50 V 7.522670 8.301255
51 V 7.522680 8.301256
52 V 8.478938 9.905398
53 V 8.615541 9.339414
54 V 8.767609 9.874828
55 V 8.767609 9.874828
56 V 9.296606 10.223534
57 V 9.782350 10.668199
58 V 9.782350 10.668199
59 V 10.372795 11.319062
60 V 10.372795 11.319062
61 V 10.920077 11.862846
62 V 10.986502 11.845463
63 V 10.986523 11.845464
64 V 13.172387 14.921827
65 V 13.405024 14.943550
66 V 14.784482 15.941159
67 V 14.784482 15.941159
68 V 17.947011 19.298440
69 V 26.989339 31.080824
70 V 33.800132 38.939539
Total kinetic energy from orbitals= 1.461787322547D+00
Leave Link 601 at Tue Jan 19 19:19:12 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 Jan 19 19:19:12 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 Jan 19 19:19:12 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:19:13 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= 9.95D-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 Jan 19 19:19:13 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:19:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:19:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.16975620431149
Leave Link 401 at Tue Jan 19 19:19:14 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=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.14128193911772
DIIS: error= 1.06D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14128193911772 IErMin= 1 ErrMin= 1.06D-02
ErrMax= 1.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-03 BMatP= 4.89D-03
IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Recover alternate guess density for next cycle.
RMSDP=5.18D-04 MaxDP=7.44D-03 OVMax= 0.00D+00
Cycle 2 Pass 0 IDiag 1:
E= -1.12947480077068 Delta-E= 0.011807138347 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 3.61D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -1.14128193911772 IErMin= 1 ErrMin= 1.06D-02
ErrMax= 3.61D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.22D-02 BMatP= 4.89D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.130D+01-0.303D+00
Coeff: 0.130D+01-0.303D+00
Gap= 0.559 Goal= None Shift= 0.000
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=2.41D-03 MaxDP=6.23D-02 DE= 1.18D-02 OVMax= 7.41D-02
Cycle 3 Pass 0 IDiag 1:
E= -1.14196702113184 Delta-E= -0.012492220361 Rises=F Damp=F
DIIS: error= 5.00D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.14196702113184 IErMin= 3 ErrMin= 5.00D-04
ErrMax= 5.00D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.53D-06 BMatP= 4.89D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.455D-01 0.134D-02 0.104D+01
Coeff: -0.455D-01 0.134D-02 0.104D+01
Gap= 0.558 Goal= None Shift= 0.000
Gap= 0.558 Goal= None Shift= 0.000
RMSDP=1.52D-05 MaxDP=2.44D-04 DE=-1.25D-02 OVMax= 5.49D-04
Cycle 4 Pass 0 IDiag 1:
E= -1.14196819734471 Delta-E= -0.000001176213 Rises=F Damp=F
DIIS: error= 7.57D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.14196819734471 IErMin= 4 ErrMin= 7.57D-06
ErrMax= 7.57D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-09 BMatP= 8.53D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.197D-02-0.137D-03-0.464D-01 0.104D+01
Coeff: 0.197D-02-0.137D-03-0.464D-01 0.104D+01
Gap= 0.558 Goal= None Shift= 0.000
Gap= 0.558 Goal= None Shift= 0.000
RMSDP=3.89D-07 MaxDP=6.46D-06 DE=-1.18D-06 OVMax= 9.84D-06
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 5 Pass 1 IDiag 1:
E= -1.14196570207678 Delta-E= 0.000002495268 Rises=F Damp=F
DIIS: error= 1.07D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14196570207678 IErMin= 1 ErrMin= 1.07D-05
ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.03D-09 BMatP= 5.03D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.558 Goal= None Shift= 0.000
Gap= 0.558 Goal= None Shift= 0.000
RMSDP=3.89D-07 MaxDP=6.46D-06 DE= 2.50D-06 OVMax= 7.31D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.14196570253760 Delta-E= -0.000000000461 Rises=F Damp=F
DIIS: error= 5.07D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.14196570253760 IErMin= 2 ErrMin= 5.07D-07
ErrMax= 5.07D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-11 BMatP= 5.03D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.225D-01 0.102D+01
Coeff: -0.225D-01 0.102D+01
Gap= 0.558 Goal= None Shift= 0.000
Gap= 0.558 Goal= None Shift= 0.000
RMSDP=7.75D-08 MaxDP=1.10D-06 DE=-4.61D-10 OVMax= 1.29D-06
Cycle 7 Pass 1 IDiag 1:
E= -1.14196570254009 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.27D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.14196570254009 IErMin= 3 ErrMin= 1.27D-07
ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.67D-13 BMatP= 1.08D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.718D-02 0.171D+00 0.836D+00
Coeff: -0.718D-02 0.171D+00 0.836D+00
Gap= 0.558 Goal= None Shift= 0.000
Gap= 0.558 Goal= None Shift= 0.000
RMSDP=2.98D-09 MaxDP=5.85D-08 DE=-2.49D-12 OVMax= 2.58D-07
SCF Done: E(UB3LYP) = -1.14196570254 A.U. after 7 cycles
NFock= 7 Conv=0.30D-08 -V/T= 1.8278
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.379557019361D+00 PE=-4.169907870814D+00 EE= 6.862447696590D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:19:15 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 0.11508114D+03
**** Warning!!: The largest beta MO coefficient is 0.11508114D+03
Leave Link 801 at Tue Jan 19 19:19:15 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 2 was old state 3
New state 3 was old state 2
New state 12 was old state 13
New state 13 was old state 12
New state 14 was old state 15
New state 15 was old state 14
Excitation Energies [eV] at current iteration:
Root 1 : 12.699063983529110
Root 2 : 14.163365869463120
Root 3 : 14.184890463736450
Root 4 : 16.071857155704720
Root 5 : 18.481736201259800
Root 6 : 18.481736201272550
Root 7 : 21.145439419640350
Root 8 : 21.145439419651590
Root 9 : 21.159295643725440
Root 10 : 24.410644647264150
Root 11 : 27.938240529247890
Root 12 : 28.252801641107300
Root 13 : 28.252801641134110
Root 14 : 29.249857630511800
Root 15 : 29.249857630932850
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001739733520557
Root 2 not converged, maximum delta is 0.006301374676657
Root 3 not converged, maximum delta is 0.004756214434881
Root 4 not converged, maximum delta is 0.013317609433152
Root 5 not converged, maximum delta is 0.516457258835064
Root 6 not converged, maximum delta is 0.516457258834909
New state 7 was old state 9
Root 7 not converged, maximum delta is 0.027627592593779
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.075860345552869
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.075860345552904
Root 10 not converged, maximum delta is 0.038764685454603
Root 11 not converged, maximum delta is 0.041370292614011
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.273015140136829
New state 13 was old state 12
Root 13 not converged, maximum delta is 0.273015140136800
Root 14 not converged, maximum delta is 0.257622651872220
Root 15 not converged, maximum delta is 0.257622651870945
Excitation Energies [eV] at current iteration:
Root 1 : 12.697010951219920 Change is -0.002053032309190
Root 2 : 14.153491781191470 Change is -0.009874088271650
Root 3 : 14.168109413195730 Change is -0.016781050540720
Root 4 : 16.003626063376600 Change is -0.068231092328119
Root 5 : 18.481215372253970 Change is -0.000520829005829
Root 6 : 18.481215372255680 Change is -0.000520829016862
Root 7 : 21.027233463071000 Change is -0.132062180654437
Root 8 : 21.144316066819290 Change is -0.001123352821066
Root 9 : 21.144316066830540 Change is -0.001123352821054
Root 10 : 24.148378053858270 Change is -0.262266593405876
Root 11 : 27.788750448252870 Change is -0.149490080995018
Root 12 : 28.151041746837040 Change is -0.101759894297062
Root 13 : 28.151041746849160 Change is -0.101759894258144
Root 14 : 28.689887932000580 Change is -0.559969698511214
Root 15 : 28.689887932007470 Change is -0.559969698925379
Iteration 3 Dimension 90 NMult 60 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.202840805656239
Root 6 not converged, maximum delta is 0.202840805655844
Root 7 has converged.
Root 8 not converged, maximum delta is 0.205519694597870
Root 9 not converged, maximum delta is 0.205519694598161
Root 10 has converged.
Root 11 not converged, maximum delta is 0.003209462842264
Root 12 not converged, maximum delta is 0.046293456509195
Root 13 not converged, maximum delta is 0.046293456509520
Root 14 not converged, maximum delta is 0.001528134438386
Root 15 not converged, maximum delta is 0.001528134438139
Excitation Energies [eV] at current iteration:
Root 1 : 12.697010014697010 Change is -0.000000936522906
Root 2 : 14.153489839205080 Change is -0.000001941986393
Root 3 : 14.168107896154540 Change is -0.000001517041196
Root 4 : 16.003587839448880 Change is -0.000038223927722
Root 5 : 18.481214726348000 Change is -0.000000645905976
Root 6 : 18.481214726356440 Change is -0.000000645899239
Root 7 : 21.027117782867230 Change is -0.000115680203773
Root 8 : 21.144314489444300 Change is -0.000001577374985
Root 9 : 21.144314489451780 Change is -0.000001577378762
Root 10 : 24.148259125560340 Change is -0.000118928297930
Root 11 : 27.788331028054650 Change is -0.000419420198221
Root 12 : 28.151033930760960 Change is -0.000007816076085
Root 13 : 28.151033930772790 Change is -0.000007816076363
Root 14 : 28.689850484348860 Change is -0.000037447651729
Root 15 : 28.689850484355360 Change is -0.000037447652110
Iteration 4 Dimension 94 NMult 90 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.
New state 5 was old state 6
Root 5 not converged, maximum delta is 0.361442501660806
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.361442501661067
Root 7 has converged.
Root 8 not converged, maximum delta is 0.312748058794650
Root 9 not converged, maximum delta is 0.312748058795073
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.178883556314903
Root 13 not converged, maximum delta is 0.178883556315027
Root 14 not converged, maximum delta is 0.203000945416795
Root 15 not converged, maximum delta is 0.203000945416896
Excitation Energies [eV] at current iteration:
Root 1 : 12.697010014697070 Change is 0.000000000000054
Root 2 : 14.153489839204940 Change is -0.000000000000139
Root 3 : 14.168107896154580 Change is 0.000000000000039
Root 4 : 16.003587839449460 Change is 0.000000000000586
Root 5 : 18.481214725582480 Change is -0.000000000773968
Root 6 : 18.481214725586630 Change is -0.000000000761361
Root 7 : 21.027117782867220 Change is -0.000000000000006
Root 8 : 21.144314489287710 Change is -0.000000000156588
Root 9 : 21.144314489299300 Change is -0.000000000152476
Root 10 : 24.148259125560560 Change is 0.000000000000218
Root 11 : 27.788331028054630 Change is -0.000000000000018
Root 12 : 28.151033930760160 Change is -0.000000000000798
Root 13 : 28.151033930769540 Change is -0.000000000003257
Root 14 : 28.689850482617790 Change is -0.000000001731067
Root 15 : 28.689850482623370 Change is -0.000000001731992
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.003 Y2= 0.003 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.003 Y2= 0.003 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= 1.002 Y2= 0.002 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= 6 X2= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.003 Y2= 0.003 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= 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= 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= 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= 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 0.9443 0.8917 0.3092
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 0.9913 0.3804 0.0000 1.1274 0.5840
9 -0.3804 0.9913 0.0000 1.1274 0.5840
10 0.0000 0.0000 0.6918 0.4787 0.2832
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 -0.4893 0.2394 0.3069
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 -0.7106 -0.2727 0.0000 0.5794 0.4971
9 0.2727 -0.7106 0.0000 0.5794 0.4971
10 0.0000 0.0000 -0.6153 0.3786 0.2844
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 0.1417 -0.3693 0.0000
9 0.3693 0.1417 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 0.0246 -0.0904 0.0000
15 -0.0904 -0.0246 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 -0.5085 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6565 -0.6565 -0.5947 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 -0.3693 -0.1417
9 0.0000 0.0000 0.0000 0.0000 0.1417 -0.3693
10 0.0000 0.0000 -0.6395 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 -1.0520 -0.2857
15 0.0000 0.0000 0.0000 0.0000 -0.2857 1.0520
<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 -99.3499 99.3499 0.0000 0.0000
9 99.3499 -99.3499 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 -0.4620 0.4620 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 -0.7045 -0.1037 0.0000 0.8082 0.5388
9 -0.1037 -0.7045 0.0000 0.8082 0.5388
10 0.0000 0.0000 -0.4257 0.4257 0.2838
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 12.6970 eV 97.65 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69564
1A -> 6A -0.12875
1B -> 2B 0.69564
1B -> 6B 0.12875
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.675359149937
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 14.1535 eV 87.60 nm f=0.3092 <S**2>=0.000
1A -> 2A 0.70581
1B -> 2B 0.70581
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 14.1681 eV 87.51 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70526
1B -> 3B 0.70526
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 16.0036 eV 77.47 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70638
1B -> 3B 0.70638
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 18.4812 eV 67.09 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.34070
1A -> 5A 0.61903
1B -> 4B -0.33806
1B -> 5B -0.62048
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 18.4812 eV 67.09 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.61903
1A -> 5A -0.34070
1B -> 4B -0.62048
1B -> 5B 0.33806
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 21.0271 eV 58.96 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.12915
1A -> 6A -0.69310
1B -> 2B -0.12915
1B -> 6B 0.69310
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 21.1443 eV 58.64 nm f=0.5840 <S**2>=0.000
1A -> 4A 0.60813
1A -> 5A 0.36115
1B -> 4B 0.60658
1B -> 5B 0.36374
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 21.1443 eV 58.64 nm f=0.5840 <S**2>=0.000
1A -> 4A 0.36115
1A -> 5A -0.60813
1B -> 4B 0.36374
1B -> 5B -0.60658
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 24.1483 eV 51.34 nm f=0.2832 <S**2>=0.000
1A -> 6A 0.70554
1B -> 6B 0.70554
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 27.7883 eV 44.62 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70586
1B -> 7B 0.70586
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 28.1510 eV 44.04 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.47484
1A -> 9A 0.52357
1B -> 8B -0.28462
1B -> 9B -0.64698
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 28.1510 eV 44.04 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.52357
1A -> 9A -0.47484
1B -> 8B -0.64698
1B -> 9B 0.28462
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 28.6899 eV 43.22 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.65514
1A -> 9A 0.26594
1B -> 8B 0.53722
1B -> 9B 0.45970
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 28.6899 eV 43.22 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.26594
1A -> 9A -0.65514
1B -> 8B 0.45970
1B -> 9B -0.53722
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:19:27 2021, MaxMem= 33554432 cpu: 11.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 2 1.133836
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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 0.600000( 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 Jan 19 19:19:28 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:19:28 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 Jan 19 19:19:28 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:19:28 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:19:28 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.18340119273254
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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=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.16141106077825
DIIS: error= 9.37D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16141106077825 IErMin= 1 ErrMin= 9.37D-03
ErrMax= 9.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-03 BMatP= 3.99D-03
IDIUse=3 WtCom= 9.06D-01 WtEn= 9.37D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 3.556 Goal= None Shift= 0.000
Gap= 3.556 Goal= None Shift= 0.000
GapD= 3.556 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.93D-04 MaxDP=3.13D-03 OVMax= 1.77D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16198278894572 Delta-E= -0.000571728167 Rises=F Damp=F
DIIS: error= 1.84D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16198278894572 IErMin= 2 ErrMin= 1.84D-03
ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-05 BMatP= 3.99D-03
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02
Coeff-Com: 0.869D-01 0.913D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.853D-01 0.915D+00
Gap= 0.539 Goal= None Shift= 0.000
Gap= 0.539 Goal= None Shift= 0.000
RMSDP=3.45D-05 MaxDP=5.46D-04 DE=-5.72D-04 OVMax= 4.14D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.16200995510528 Delta-E= -0.000027166160 Rises=F Damp=F
DIIS: error= 2.15D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16200995510528 IErMin= 3 ErrMin= 2.15D-04
ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 7.98D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03
Coeff-Com: -0.781D-02 0.904D-01 0.917D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.780D-02 0.902D-01 0.918D+00
Gap= 0.538 Goal= None Shift= 0.000
Gap= 0.538 Goal= None Shift= 0.000
RMSDP=4.30D-06 MaxDP=8.43D-05 DE=-2.72D-05 OVMax= 4.74D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.16200902682178 Delta-E= 0.000000928283 Rises=F Damp=F
DIIS: error= 9.17D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16200902682178 IErMin= 1 ErrMin= 9.17D-06
ErrMax= 9.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 4.74D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.538 Goal= None Shift= 0.000
Gap= 0.538 Goal= None Shift= 0.000
RMSDP=4.30D-06 MaxDP=8.43D-05 DE= 9.28D-07 OVMax= 4.92D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16200902708636 Delta-E= -0.000000000265 Rises=F Damp=F
DIIS: error= 3.81D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16200902708636 IErMin= 2 ErrMin= 3.81D-07
ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-12 BMatP= 4.74D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.264D-01 0.103D+01
Coeff: -0.264D-01 0.103D+01
Gap= 0.538 Goal= None Shift= 0.000
Gap= 0.538 Goal= None Shift= 0.000
RMSDP=3.66D-08 MaxDP=5.04D-07 DE=-2.65D-10 OVMax= 9.06D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.16200902708759 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 7.99D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16200902708759 IErMin= 3 ErrMin= 7.99D-08
ErrMax= 7.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-13 BMatP= 6.59D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.646D-02 0.179D+00 0.827D+00
Coeff: -0.646D-02 0.179D+00 0.827D+00
Gap= 0.538 Goal= None Shift= 0.000
Gap= 0.538 Goal= None Shift= 0.000
RMSDP=1.77D-09 MaxDP=3.50D-08 DE=-1.23D-12 OVMax= 1.74D-07
SCF Done: E(UB3LYP) = -1.16200902709 A.U. after 6 cycles
NFock= 6 Conv=0.18D-08 -V/T= 1.8892
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.306875189808D+00 PE=-4.015439304469D+00 EE= 6.645930732571D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:19:29 2021, MaxMem= 33554432 cpu: 0.9
(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 0.93829413D+02
**** Warning!!: The largest beta MO coefficient is 0.93829413D+02
Leave Link 801 at Tue Jan 19 19:19:29 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 14 was old state 15
New state 15 was old state 14
Excitation Energies [eV] at current iteration:
Root 1 : 12.024234746839460
Root 2 : 13.708598616057610
Root 3 : 13.878967251396470
Root 4 : 15.751026509194920
Root 5 : 18.025222181152610
Root 6 : 18.025222181162610
Root 7 : 20.300242676308470
Root 8 : 20.719259827701130
Root 9 : 20.719259827710150
Root 10 : 23.599653393895430
Root 11 : 27.283914348484380
Root 12 : 27.656874118872410
Root 13 : 27.656874118874320
Root 14 : 28.493176607865340
Root 15 : 28.493176607951520
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001483806226393
Root 2 not converged, maximum delta is 0.004470619618104
Root 3 not converged, maximum delta is 0.003703943097659
Root 4 not converged, maximum delta is 0.009868642560368
Root 5 not converged, maximum delta is 0.003620204663627
Root 6 not converged, maximum delta is 0.003620204663636
Root 7 not converged, maximum delta is 0.028438881916326
Root 8 not converged, maximum delta is 0.008318675417163
Root 9 not converged, maximum delta is 0.008318675417172
Root 10 not converged, maximum delta is 0.031010876782545
Root 11 not converged, maximum delta is 0.029643567031900
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.370873688770683
New state 13 was old state 12
Root 13 not converged, maximum delta is 0.370873688767434
New state 14 was old state 15
Root 14 not converged, maximum delta is 0.364414761615695
New state 15 was old state 14
Root 15 not converged, maximum delta is 0.364414761613674
Excitation Energies [eV] at current iteration:
Root 1 : 12.022595148831770 Change is -0.001639598007691
Root 2 : 13.703919687193450 Change is -0.004678928864158
Root 3 : 13.866705627125100 Change is -0.012261624271363
Root 4 : 15.709973919051510 Change is -0.041052590143409
Root 5 : 18.024942209019640 Change is -0.000279972132967
Root 6 : 18.024942209029620 Change is -0.000279972132988
Root 7 : 20.257251967302690 Change is -0.042990709005786
Root 8 : 20.718739315373150 Change is -0.000520512327979
Root 9 : 20.718739315382320 Change is -0.000520512327837
Root 10 : 23.503233362014750 Change is -0.096420031880681
Root 11 : 27.180778633043040 Change is -0.103135715441344
Root 12 : 27.594825967377420 Change is -0.062048151496899
Root 13 : 27.594825967385840 Change is -0.062048151486566
Root 14 : 28.169920682300160 Change is -0.323255925651366
Root 15 : 28.169920682309970 Change is -0.323255925555374
Iteration 3 Dimension 90 NMult 60 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
DSYEVD-2 returned Info= 181 IAlg= 4 N= 90 NDim= 90 NE2= 269851 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.008747106800532
Root 6 not converged, maximum delta is 0.008747106800542
Root 7 has converged.
Root 8 not converged, maximum delta is 0.002351176137146
Root 9 not converged, maximum delta is 0.002351176137140
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.047832156162674
Root 13 not converged, maximum delta is 0.047832156162651
Root 14 not converged, maximum delta is 0.007786374370009
Root 15 not converged, maximum delta is 0.007786374370022
Excitation Energies [eV] at current iteration:
Root 1 : 12.022594399925270 Change is -0.000000748906506
Root 2 : 13.703918923104810 Change is -0.000000764088638
Root 3 : 13.866705124368290 Change is -0.000000502756814
Root 4 : 15.709950902559040 Change is -0.000023016492478
Root 5 : 18.024941922561950 Change is -0.000000286457683
Root 6 : 18.024941922572020 Change is -0.000000286457605
Root 7 : 20.257177693090080 Change is -0.000074274212606
Root 8 : 20.718737593857200 Change is -0.000001721515947
Root 9 : 20.718737593866490 Change is -0.000001721515823
Root 10 : 23.503186280037350 Change is -0.000047081977393
Root 11 : 27.180696322366830 Change is -0.000082310676206
Root 12 : 27.594820741919680 Change is -0.000005225457737
Root 13 : 27.594820741928160 Change is -0.000005225457676
Root 14 : 28.169906934149520 Change is -0.000013748150638
Root 15 : 28.169906934159640 Change is -0.000013748150324
Iteration 4 Dimension 96 NMult 90 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 0.082355220734872
Root 6 not converged, maximum delta is 0.082355220734748
Root 7 has converged.
Root 8 not converged, maximum delta is 0.399813952201293
Root 9 not converged, maximum delta is 0.399813952201131
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.097692944424186
Root 13 not converged, maximum delta is 0.097692944424237
Root 14 not converged, maximum delta is 0.063898120826624
Root 15 not converged, maximum delta is 0.063898120826698
Excitation Energies [eV] at current iteration:
Root 1 : 12.022594399925970 Change is 0.000000000000707
Root 2 : 13.703918923104890 Change is 0.000000000000085
Root 3 : 13.866705124368310 Change is 0.000000000000021
Root 4 : 15.709950902557900 Change is -0.000000000001136
Root 5 : 18.024941920965810 Change is -0.000000001596146
Root 6 : 18.024941920975550 Change is -0.000000001596470
Root 7 : 20.257177693090140 Change is 0.000000000000057
Root 8 : 20.718737589126990 Change is -0.000000004730208
Root 9 : 20.718737589130420 Change is -0.000000004736075
Root 10 : 23.503186280037370 Change is 0.000000000000009
Root 11 : 27.180696322366830 Change is 0.000000000000000
Root 12 : 27.594820741265520 Change is -0.000000000654164
Root 13 : 27.594820741272880 Change is -0.000000000655282
Root 14 : 28.169906934140420 Change is -0.000000000009099
Root 15 : 28.169906934150450 Change is -0.000000000009196
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.004 Y2= 0.004 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 4 X2= 1.003 Y2= 0.003 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= 5 X2= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.003 Y2= 0.003 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.004 Y2= 0.004 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-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=-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= 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 0.9949 0.9898 0.3323
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 0.7526 0.7826 0.0000 1.1788 0.5984
9 -0.7826 0.7526 0.0000 1.1788 0.5984
10 0.0000 0.0000 0.6933 0.4806 0.2767
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 -0.4991 0.2491 0.3297
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 -0.5259 -0.5469 0.0000 0.5757 0.5040
9 0.5469 -0.5259 0.0000 0.5757 0.5040
10 0.0000 0.0000 -0.6002 0.3602 0.2780
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 0.3100 -0.2982 0.0000
9 0.2982 0.3100 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 0.0484 -0.1007 0.0000
15 -0.1007 -0.0484 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 -0.5659 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6729 -0.6729 -0.6070 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 -0.2982 -0.3100
9 0.0000 0.0000 0.0000 0.0000 0.3100 -0.2982
10 0.0000 0.0000 -0.6805 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 -1.0012 -0.4816
15 0.0000 0.0000 0.0000 0.0000 -0.4816 1.0012
<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 -164.9981 164.9981 0.0000 0.0000
9 164.9981 -164.9981 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 -0.4965 0.4965 0.3310
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 -0.3958 -0.4280 0.0000 0.8238 0.5492
9 -0.4280 -0.3958 0.0000 0.8238 0.5492
10 0.0000 0.0000 -0.4161 0.4161 0.2774
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 12.0226 eV 103.13 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69416
1A -> 6A -0.13781
1B -> 2B 0.69416
1B -> 6B 0.13781
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.720186793365
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 13.7039 eV 90.47 nm f=0.3323 <S**2>=0.000
1A -> 2A 0.70526
1B -> 2B 0.70526
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.8667 eV 89.41 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70535
1B -> 3B 0.70535
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.7100 eV 78.92 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 5: 3.000-?Sym 18.0249 eV 68.78 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.69269
1A -> 5A -0.13986
1B -> 4B -0.40601
1B -> 5B -0.57839
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 18.0249 eV 68.78 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.13986
1A -> 5A 0.69269
1B -> 4B 0.57839
1B -> 5B -0.40601
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 20.2572 eV 61.21 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.13785
1A -> 6A -0.69163
1B -> 2B -0.13785
1B -> 6B 0.69163
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 20.7187 eV 59.84 nm f=0.5984 <S**2>=0.000
1A -> 4A 0.69116
1A -> 5A 0.15030
1B -> 4B 0.13961
1B -> 5B 0.69340
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 20.7187 eV 59.84 nm f=0.5984 <S**2>=0.000
1A -> 4A -0.15030
1A -> 5A 0.69116
1B -> 4B -0.69340
1B -> 5B 0.13961
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 23.5032 eV 52.75 nm f=0.2767 <S**2>=0.000
1A -> 6A 0.70505
1B -> 6B 0.70505
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 27.1807 eV 45.61 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70599
1B -> 7B 0.70599
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 27.5948 eV 44.93 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.69783
1A -> 9A 0.11238
1B -> 8B -0.68255
1B -> 9B -0.18363
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 27.5948 eV 44.93 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.11238
1A -> 9A -0.69783
1B -> 8B -0.18363
1B -> 9B 0.68255
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 28.1699 eV 44.01 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.67682
1A -> 9A 0.20458
1B -> 8B 0.65216
1B -> 9B 0.27318
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 28.1699 eV 44.01 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.20458
1A -> 9A -0.67682
1B -> 8B 0.27318
1B -> 9B -0.65216
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:19:42 2021, MaxMem= 33554432 cpu: 11.7
(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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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= 1.59D-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 Jan 19 19:19:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:19:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.18977491972860
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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=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.17313740819548
DIIS: error= 8.37D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17313740819548 IErMin= 1 ErrMin= 8.37D-03
ErrMax= 8.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-03 BMatP= 3.29D-03
IDIUse=3 WtCom= 9.16D-01 WtEn= 8.37D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 3.160 Goal= None Shift= 0.000
Gap= 3.160 Goal= None Shift= 0.000
GapD= 3.160 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.57D-04 MaxDP=2.60D-03 OVMax= 1.68D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.17363390967133 Delta-E= -0.000496501476 Rises=F Damp=F
DIIS: error= 1.63D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17363390967133 IErMin= 2 ErrMin= 1.63D-03
ErrMax= 1.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-05 BMatP= 3.29D-03
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02
Coeff-Com: 0.851D-01 0.915D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.837D-01 0.916D+00
Gap= 0.519 Goal= None Shift= 0.000
Gap= 0.519 Goal= None Shift= 0.000
RMSDP=3.29D-05 MaxDP=5.00D-04 DE=-4.97D-04 OVMax= 3.83D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.17365655190709 Delta-E= -0.000022642236 Rises=F Damp=F
DIIS: error= 1.85D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.17365655190709 IErMin= 3 ErrMin= 1.85D-04
ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 6.39D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03
Coeff-Com: -0.772D-02 0.875D-01 0.920D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.771D-02 0.873D-01 0.920D+00
Gap= 0.518 Goal= None Shift= 0.000
Gap= 0.518 Goal= None Shift= 0.000
RMSDP=3.90D-06 MaxDP=7.34D-05 DE=-2.26D-05 OVMax= 4.29D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.17365570592743 Delta-E= 0.000000845980 Rises=F Damp=F
DIIS: error= 2.77D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17365570592743 IErMin= 1 ErrMin= 2.77D-05
ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 1.80D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.518 Goal= None Shift= 0.000
Gap= 0.518 Goal= None Shift= 0.000
RMSDP=3.90D-06 MaxDP=7.34D-05 DE= 8.46D-07 OVMax= 4.88D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.17365570641201 Delta-E= -0.000000000485 Rises=F Damp=F
DIIS: error= 6.07D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17365570641201 IErMin= 2 ErrMin= 6.07D-07
ErrMax= 6.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.80D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.244D-01 0.102D+01
Coeff: -0.244D-01 0.102D+01
Gap= 0.518 Goal= None Shift= 0.000
Gap= 0.518 Goal= None Shift= 0.000
RMSDP=2.71D-08 MaxDP=3.42D-07 DE=-4.85D-10 OVMax= 8.34D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.17365570641320 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 6.93D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.17365570641320 IErMin= 3 ErrMin= 6.93D-08
ErrMax= 6.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 1.33D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.428D-02 0.163D+00 0.842D+00
Coeff: -0.428D-02 0.163D+00 0.842D+00
Gap= 0.518 Goal= None Shift= 0.000
Gap= 0.518 Goal= None Shift= 0.000
RMSDP=1.59D-09 MaxDP=2.94D-08 DE=-1.19D-12 OVMax= 1.63D-07
SCF Done: E(UB3LYP) = -1.17365570641 A.U. after 6 cycles
NFock= 6 Conv=0.16D-08 -V/T= 1.9446
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.242528878297D+00 PE=-3.874466199145D+00 EE= 6.441628319891D-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 0.99613815D+02
**** Warning!!: The largest beta MO coefficient is 0.99613815D+02
Leave Link 801 at Tue Jan 19 19:19:44 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 5 was old state 6
New state 6 was old state 5
New state 12 was old state 13
New state 13 was old state 12
New state 14 was old state 15
New state 15 was old state 14
Excitation Energies [eV] at current iteration:
Root 1 : 11.346989669375130
Root 2 : 13.276138663625490
Root 3 : 13.601987950890980
Root 4 : 15.471149919868910
Root 5 : 17.604030270941300
Root 6 : 17.604030270944470
Root 7 : 19.526960531759930
Root 8 : 20.321915245444960
Root 9 : 20.321915245450340
Root 10 : 22.843327863757860
Root 11 : 26.667559005552960
Root 12 : 27.081764024846990
Root 13 : 27.081764024878490
Root 14 : 27.837391668857930
Root 15 : 27.837391668867970
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 not converged, maximum delta is 0.002792784570241
Root 2 not converged, maximum delta is 0.004237045046093
Root 3 not converged, maximum delta is 0.003198518024127
Root 4 not converged, maximum delta is 0.007660776074739
Root 5 not converged, maximum delta is 0.188286999968490
Root 6 not converged, maximum delta is 0.188286999968475
Root 7 not converged, maximum delta is 0.013604083502064
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.021883040787248
Root 11 not converged, maximum delta is 0.022594920824320
Root 12 not converged, maximum delta is 0.036134876443813
Root 13 not converged, maximum delta is 0.036134876442778
New state 14 was old state 15
Root 14 not converged, maximum delta is 0.096898438975651
New state 15 was old state 14
Root 15 not converged, maximum delta is 0.096898438976361
Excitation Energies [eV] at current iteration:
Root 1 : 11.344625335188710 Change is -0.002364334186418
Root 2 : 13.270063663945500 Change is -0.006074999679990
Root 3 : 13.591744644644570 Change is -0.010243306246409
Root 4 : 15.442097210100140 Change is -0.029052709768768
Root 5 : 17.603822039180140 Change is -0.000208231761163
Root 6 : 17.603822039182940 Change is -0.000208231761532
Root 7 : 19.484626654809240 Change is -0.042333876950697
Root 8 : 20.321651979657900 Change is -0.000263265787057
Root 9 : 20.321651979663230 Change is -0.000263265787102
Root 10 : 22.793535705668670 Change is -0.049792158089195
Root 11 : 26.582647323381960 Change is -0.084911682171006
Root 12 : 27.040136482864670 Change is -0.041627541982318
Root 13 : 27.040136482882520 Change is -0.041627541995967
Root 14 : 27.649902515307080 Change is -0.187489153560888
Root 15 : 27.649902515310160 Change is -0.187489153547771
Iteration 3 Dimension 86 NMult 60 NNew 26
CISAX will form 26 AO SS matrices at one time.
NMat= 26 NSing= 26 JSym2X= 0.
DSYEVD-2 returned Info= 173 IAlg= 4 N= 86 NDim= 86 NE2= 282402 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.152207503499928
Root 6 not converged, maximum delta is 0.152207503499905
Root 7 has converged.
Root 8 not converged, maximum delta is 0.010540564649253
Root 9 not converged, maximum delta is 0.010540564649232
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.004720124853125
Root 15 not converged, maximum delta is 0.004720124853053
Excitation Energies [eV] at current iteration:
Root 1 : 11.344624293685670 Change is -0.000001041503042
Root 2 : 13.270062709241270 Change is -0.000000954704225
Root 3 : 13.591743930766030 Change is -0.000000713878541
Root 4 : 15.442078128722020 Change is -0.000019081378119
Root 5 : 17.603821804179830 Change is -0.000000235000309
Root 6 : 17.603821804182970 Change is -0.000000234999968
Root 7 : 19.484599122586590 Change is -0.000027532222644
Root 8 : 20.321651952195980 Change is -0.000000027461920
Root 9 : 20.321651952201380 Change is -0.000000027461857
Root 10 : 22.793394857443100 Change is -0.000140848225571
Root 11 : 26.582597075325340 Change is -0.000050248056619
Root 12 : 27.040132698743070 Change is -0.000003784121607
Root 13 : 27.040132698760680 Change is -0.000003784121842
Root 14 : 27.649893497617100 Change is -0.000009017689984
Root 15 : 27.649893497618860 Change is -0.000009017691301
Iteration 4 Dimension 94 NMult 86 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.
New state 5 was old state 6
Root 5 not converged, maximum delta is 0.521132933727290
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.521132933727304
Root 7 has converged.
Root 8 not converged, maximum delta is 0.249525417921217
Root 9 not converged, maximum delta is 0.249525417921192
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.048082592396774
Root 13 not converged, maximum delta is 0.048082592397201
Root 14 not converged, maximum delta is 0.411770489656785
Root 15 not converged, maximum delta is 0.411770489656274
Excitation Energies [eV] at current iteration:
Root 1 : 11.344624293685190 Change is -0.000000000000482
Root 2 : 13.270062709241200 Change is -0.000000000000073
Root 3 : 13.591743930766040 Change is 0.000000000000012
Root 4 : 15.442078128721610 Change is -0.000000000000405
Root 5 : 17.603821803474130 Change is -0.000000000708843
Root 6 : 17.603821803474340 Change is -0.000000000705492
Root 7 : 19.484599122586590 Change is 0.000000000000000
Root 8 : 20.321650297273590 Change is -0.000001654922390
Root 9 : 20.321650297278490 Change is -0.000001654922889
Root 10 : 22.793394857443030 Change is -0.000000000000073
Root 11 : 26.582597075325350 Change is 0.000000000000012
Root 12 : 27.040132698736930 Change is -0.000000000006139
Root 13 : 27.040132698754310 Change is -0.000000000006374
Root 14 : 27.649893496989400 Change is -0.000000000627700
Root 15 : 27.649893496990570 Change is -0.000000000628286
Iteration 5 Dimension 98 NMult 94 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.
New state 5 was old state 6
Root 5 not converged, maximum delta is 0.110307722085171
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.110307722085199
Root 7 has converged.
Root 8 not converged, maximum delta is 0.276898473429498
Root 9 not converged, maximum delta is 0.276898473429520
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.041433803255859
Root 13 not converged, maximum delta is 0.041433803255497
Root 14 not converged, maximum delta is 0.488482667596816
Root 15 not converged, maximum delta is 0.488482667596436
Excitation Energies [eV] at current iteration:
Root 1 : 11.344624293686140 Change is 0.000000000000950
Root 2 : 13.270062709240940 Change is -0.000000000000254
Root 3 : 13.591743930765920 Change is -0.000000000000127
Root 4 : 15.442078128721550 Change is -0.000000000000060
Root 5 : 17.603821803473380 Change is -0.000000000000952
Root 6 : 17.603821803474630 Change is 0.000000000000501
Root 7 : 19.484599122586820 Change is 0.000000000000230
Root 8 : 20.321650295813250 Change is -0.000000001460343
Root 9 : 20.321650295813550 Change is -0.000000001464938
Root 10 : 22.793394857443080 Change is 0.000000000000048
Root 11 : 26.582597075325320 Change is -0.000000000000030
Root 12 : 27.040132697735620 Change is -0.000000001001310
Root 13 : 27.040132697752760 Change is -0.000000001001548
Root 14 : 27.649893496982860 Change is -0.000000000006538
Root 15 : 27.649893496986960 Change is -0.000000000003613
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.005 Y2= 0.005 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.003 Y2= 0.003 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= 5 X2= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.003 Y2= 0.003 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.004 Y2= 0.004 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= 1.001 Y2= 0.001 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= 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=-1.11D-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 1.0451 1.0922 0.3551
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 -0.8463 0.7159 0.0000 1.2287 0.6117
9 0.7159 0.8463 0.0000 1.2287 0.6117
10 0.0000 0.0000 0.6904 0.4766 0.2661
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 -0.5076 0.2576 0.3522
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 0.5770 -0.4882 0.0000 0.5713 0.5100
9 -0.4882 -0.5770 0.0000 0.5713 0.5100
10 0.0000 0.0000 -0.5799 0.3363 0.2677
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 0.2998 0.3544 0.0000
9 0.3544 -0.2998 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 0.1183 -0.0566 0.0000
15 -0.0566 -0.1183 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 -0.6235 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6890 -0.6890 -0.6191 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 0.3544 -0.2998
9 0.0000 0.0000 0.0000 0.0000 -0.2998 -0.3544
10 0.0000 0.0000 -0.7124 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 -0.4875 -1.0198
15 0.0000 0.0000 0.0000 0.0000 -1.0198 0.4875
<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
8 179.4228 -179.4228 0.0000 0.0000
9 -179.4228 179.4228 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 -0.5305 0.5305 0.3536
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 -0.4883 -0.3495 0.0000 0.8378 0.5585
9 -0.3495 -0.4883 0.0000 0.8378 0.5585
10 0.0000 0.0000 -0.4004 0.4004 0.2669
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 11.3446 eV 109.29 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69266
1A -> 6A 0.14667
1B -> 2B 0.69266
1B -> 6B -0.14667
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.756748416734
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 13.2701 eV 93.43 nm f=0.3551 <S**2>=0.000
1A -> 2A 0.70457
1B -> 2B 0.70457
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.5917 eV 91.22 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70544
1B -> 3B 0.70544
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.4421 eV 80.29 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70652
1B -> 3B 0.70652
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 17.6038 eV 70.43 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.19527
1A -> 5A 0.67923
1B -> 5B -0.70541
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 17.6038 eV 70.43 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.67923
1A -> 5A -0.19527
1B -> 4B -0.70541
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 19.4846 eV 63.63 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.14636
1A -> 6A 0.68999
1B -> 2B -0.14636
1B -> 6B -0.68999
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 20.3217 eV 61.01 nm f=0.6117 <S**2>=0.000
1A -> 4A 0.20826
1A -> 5A -0.67599
1B -> 4B 0.34994
1B -> 5B -0.61472
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 20.3217 eV 61.01 nm f=0.6117 <S**2>=0.000
1A -> 4A 0.67599
1A -> 5A 0.20826
1B -> 4B 0.61472
1B -> 5B 0.34994
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 22.7934 eV 54.39 nm f=0.2661 <S**2>=0.000
1A -> 6A -0.70436
1B -> 6B -0.70436
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 26.5826 eV 46.64 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70606
1B -> 7B 0.70606
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 27.0401 eV 45.85 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.37484
1A -> 9A 0.59924
1B -> 8B -0.51826
1B -> 9B 0.48063
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 27.0401 eV 45.85 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.59924
1A -> 9A 0.37484
1B -> 8B -0.48063
1B -> 9B -0.51826
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 27.6499 eV 44.84 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.69229
1A -> 9A -0.14379
1B -> 9B 0.70697
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 27.6499 eV 44.84 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.14379
1A -> 9A 0.69229
1B -> 8B 0.70697
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:19:57 2021, MaxMem= 33554432 cpu: 12.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 4 1.322808
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.700000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.700000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 2046.7555114 2046.7555114
Leave Link 202 at Tue Jan 19 19:19:57 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 0.7559674408 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:19:57 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= 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 Jan 19 19:19:57 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:19:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:19:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.19105777159445
Leave Link 401 at Tue Jan 19 19:19:58 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=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.17881883991237
DIIS: error= 7.50D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17881883991237 IErMin= 1 ErrMin= 7.50D-03
ErrMax= 7.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-03 BMatP= 2.69D-03
IDIUse=3 WtCom= 9.25D-01 WtEn= 7.50D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.863 Goal= None Shift= 0.000
Gap= 2.863 Goal= None Shift= 0.000
GapD= 2.863 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.45D-04 MaxDP=2.40D-03 OVMax= 1.59D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.17924819867551 Delta-E= -0.000429358763 Rises=F Damp=F
DIIS: error= 1.43D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17924819867551 IErMin= 2 ErrMin= 1.43D-03
ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-05 BMatP= 2.69D-03
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02
Coeff-Com: 0.832D-01 0.917D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.821D-01 0.918D+00
Gap= 0.499 Goal= None Shift= 0.000
Gap= 0.499 Goal= None Shift= 0.000
RMSDP=3.11D-05 MaxDP=4.44D-04 DE=-4.29D-04 OVMax= 3.52D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.17926682788940 Delta-E= -0.000018629214 Rises=F Damp=F
DIIS: error= 1.61D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.17926682788940 IErMin= 3 ErrMin= 1.61D-04
ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-07 BMatP= 5.05D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03
Coeff-Com: -0.770D-02 0.843D-01 0.923D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.769D-02 0.842D-01 0.923D+00
Gap= 0.499 Goal= None Shift= 0.000
Gap= 0.499 Goal= None Shift= 0.000
RMSDP=3.57D-06 MaxDP=6.44D-05 DE=-1.86D-05 OVMax= 3.86D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.17926573890074 Delta-E= 0.000001088989 Rises=F Damp=F
DIIS: error= 2.31D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17926573890074 IErMin= 1 ErrMin= 2.31D-05
ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.18D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.499 Goal= None Shift= 0.000
Gap= 0.499 Goal= None Shift= 0.000
RMSDP=3.57D-06 MaxDP=6.44D-05 DE= 1.09D-06 OVMax= 4.33D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.17926573923756 Delta-E= -0.000000000337 Rises=F Damp=F
DIIS: error= 4.89D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17926573923756 IErMin= 2 ErrMin= 4.89D-07
ErrMax= 4.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-12 BMatP= 1.18D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.236D-01 0.102D+01
Coeff: -0.236D-01 0.102D+01
Gap= 0.499 Goal= None Shift= 0.000
Gap= 0.499 Goal= None Shift= 0.000
RMSDP=1.53D-08 MaxDP=1.86D-07 DE=-3.37D-10 OVMax= 7.84D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.17926573923852 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 6.15D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.17926573923852 IErMin= 3 ErrMin= 6.15D-08
ErrMax= 6.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 8.89D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.416D-02 0.159D+00 0.845D+00
Coeff: -0.416D-02 0.159D+00 0.845D+00
Gap= 0.499 Goal= None Shift= 0.000
Gap= 0.499 Goal= None Shift= 0.000
RMSDP=1.44D-09 MaxDP=2.51D-08 DE=-9.64D-13 OVMax= 1.52D-07
SCF Done: E(UB3LYP) = -1.17926573924 A.U. after 6 cycles
NFock= 6 Conv=0.14D-08 -V/T= 1.9948
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.185469959535D+00 PE=-3.745573675443D+00 EE= 6.248705358269D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:19:59 2021, MaxMem= 33554432 cpu: 0.9
(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 0.96609685D+02
**** Warning!!: The largest beta MO coefficient is 0.96609685D+02
Leave Link 801 at Tue Jan 19 19:19:59 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 8 was old state 9
New state 9 was old state 8
New state 12 was old state 13
New state 13 was old state 12
Excitation Energies [eV] at current iteration:
Root 1 : 10.668111861992220
Root 2 : 12.866424191166260
Root 3 : 13.349893356232670
Root 4 : 15.219500219312700
Root 5 : 17.215950222675450
Root 6 : 17.215950222679470
Root 7 : 18.855292287297150
Root 8 : 19.951643406941310
Root 9 : 19.951643406950230
Root 10 : 22.206944981991730
Root 11 : 26.078570431835800
Root 12 : 26.527400703718090
Root 13 : 26.527400703724510
Root 14 : 27.251710357349400
Root 15 : 27.251710357357600
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 not converged, maximum delta is 0.003123313966525
Root 2 not converged, maximum delta is 0.004870307161206
Root 3 not converged, maximum delta is 0.003097465561531
Root 4 not converged, maximum delta is 0.005902610377949
Root 5 not converged, maximum delta is 0.380941082388662
Root 6 not converged, maximum delta is 0.380941082388599
Root 7 not converged, maximum delta is 0.017322384716837
Root 8 not converged, maximum delta is 0.250901488049320
Root 9 not converged, maximum delta is 0.250901488049312
Root 10 not converged, maximum delta is 0.015962227194959
Root 11 not converged, maximum delta is 0.018539429691510
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.504366200545137
New state 13 was old state 12
Root 13 not converged, maximum delta is 0.504366200545782
Root 14 not converged, maximum delta is 0.279300568303168
Root 15 not converged, maximum delta is 0.279300568303090
Excitation Energies [eV] at current iteration:
Root 1 : 10.664547979242750 Change is -0.003563882749476
Root 2 : 12.853569002230560 Change is -0.012855188935704
Root 3 : 13.341289729416480 Change is -0.008603626816187
Root 4 : 15.197895102050180 Change is -0.021605117262521
Root 5 : 17.215863254947340 Change is -0.000086967728107
Root 6 : 17.215863254949310 Change is -0.000086967730155
Root 7 : 18.749123261351470 Change is -0.106169025945677
Root 8 : 19.951406016834550 Change is -0.000237390106759
Root 9 : 19.951406016841150 Change is -0.000237390109082
Root 10 : 22.079306913562510 Change is -0.127638068429220
Root 11 : 26.004625009851160 Change is -0.073945421984640
Root 12 : 26.497931256105330 Change is -0.029469447619183
Root 13 : 26.497931256112460 Change is -0.029469447605637
Root 14 : 27.141538447324430 Change is -0.110171910024963
Root 15 : 27.141538447329280 Change is -0.110171910028316
Iteration 3 Dimension 90 NMult 60 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.068029992448776
Root 6 not converged, maximum delta is 0.068029992448749
Root 7 has converged.
Root 8 not converged, maximum delta is 0.017215751866771
Root 9 not converged, maximum delta is 0.017215751866748
Root 10 not converged, maximum delta is 0.002547922309164
Root 11 not converged, maximum delta is 0.001019894732713
Root 12 not converged, maximum delta is 0.126044670279741
Root 13 not converged, maximum delta is 0.126044670279836
Root 14 not converged, maximum delta is 0.036502424710517
Root 15 not converged, maximum delta is 0.036502424710440
Excitation Energies [eV] at current iteration:
Root 1 : 10.664546790140580 Change is -0.000001189102168
Root 2 : 12.853566128321410 Change is -0.000002873909155
Root 3 : 13.341288283888440 Change is -0.000001445528042
Root 4 : 15.197875120535850 Change is -0.000019981514322
Root 5 : 17.215862814699030 Change is -0.000000440248307
Root 6 : 17.215862814700420 Change is -0.000000440248890
Root 7 : 18.749092746164140 Change is -0.000030515187329
Root 8 : 19.951405084829470 Change is -0.000000932005083
Root 9 : 19.951405084836200 Change is -0.000000932004944
Root 10 : 22.077726427586540 Change is -0.001580485975970
Root 11 : 26.004549578245840 Change is -0.000075431605324
Root 12 : 26.497928158780980 Change is -0.000003097324348
Root 13 : 26.497928158784390 Change is -0.000003097328070
Root 14 : 27.141531100508400 Change is -0.000007346816039
Root 15 : 27.141531100512110 Change is -0.000007346817169
Iteration 4 Dimension 93 NMult 90 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 not converged, maximum delta is 0.260126332434983
Root 6 not converged, maximum delta is 0.260126332434848
Root 7 has converged.
Root 8 not converged, maximum delta is 0.024611033444560
Root 9 not converged, maximum delta is 0.024611033444565
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.148612942392025
Root 13 not converged, maximum delta is 0.148612942391175
New state 14 was old state 15
Root 14 not converged, maximum delta is 0.393001665688262
New state 15 was old state 14
Root 15 not converged, maximum delta is 0.393001665688756
Excitation Energies [eV] at current iteration:
Root 1 : 10.664546790140620 Change is 0.000000000000038
Root 2 : 12.853566128261110 Change is -0.000000000060298
Root 3 : 13.341288283888500 Change is 0.000000000000056
Root 4 : 15.197875120534650 Change is -0.000000000001205
Root 5 : 17.215862814697940 Change is -0.000000000001088
Root 6 : 17.215862814701440 Change is 0.000000000001018
Root 7 : 18.749092746164140 Change is -0.000000000000003
Root 8 : 19.951405084829640 Change is 0.000000000000178
Root 9 : 19.951405084835940 Change is -0.000000000000263
Root 10 : 22.077726415959450 Change is -0.000000011627088
Root 11 : 26.004549578245960 Change is 0.000000000000127
Root 12 : 26.497928158669070 Change is -0.000000000111910
Root 13 : 26.497928158680020 Change is -0.000000000104366
Root 14 : 27.141531099008630 Change is -0.000000001503484
Root 15 : 27.141531099012550 Change is -0.000000001495847
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.006 Y2= 0.006 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= 1.003 Y2= 0.003 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= 1.001 Y2= 0.001 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= 1.003 Y2= 0.003 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= 1.002 Y2= 0.002 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= 6 X2= 1.002 Y2= 0.002 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= 1.003 Y2= 0.003 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.005 Y2= 0.005 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= 1.001 Y2= 0.001 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= 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= 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= 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 1.0954 1.1999 0.3778
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 0.9912 0.5428 0.0000 1.2770 0.6242
9 -0.5428 0.9912 0.0000 1.2770 0.6242
10 0.0000 0.0000 0.6835 0.4671 0.2527
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 -0.5152 0.2654 0.3746
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 -0.6601 -0.3615 0.0000 0.5663 0.5150
9 0.3615 -0.6601 0.0000 0.5663 0.5150
10 0.0000 0.0000 -0.5565 0.3097 0.2545
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 0.2391 -0.4366 0.0000
9 0.4366 0.2391 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 -0.0155 -0.1511 0.0000
15 0.1511 -0.0155 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 -0.6815 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7045 -0.7045 -0.6313 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 -0.4366 -0.2391
9 0.0000 0.0000 0.0000 0.0000 0.2391 -0.4366
10 0.0000 0.0000 -0.7362 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 -1.1424 0.1174
15 0.0000 0.0000 0.0000 0.0000 -0.1174 -1.1424
<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 -167.5795 167.5795 0.0000 0.0000
9 167.5795 -167.5795 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 -0.5643 0.5643 0.3762
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 -0.6542 -0.1962 0.0000 0.8504 0.5670
9 -0.1962 -0.6542 0.0000 0.8504 0.5670
10 0.0000 0.0000 -0.3804 0.3804 0.2536
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 10.6645 eV 116.26 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69134
1A -> 6A 0.15468
1B -> 2B 0.69134
1B -> 6B -0.15468
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.787350839033
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 12.8536 eV 96.46 nm f=0.3778 <S**2>=0.000
1A -> 2A 0.70374
1B -> 2B 0.70374
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.3413 eV 92.93 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: 1.000-?Sym 15.1979 eV 81.58 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 5: 3.000-?Sym 17.2159 eV 72.02 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.13426
1A -> 5A 0.69394
1B -> 4B -0.14987
1B -> 5B -0.69074
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 17.2159 eV 72.02 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.69394
1A -> 5A 0.13426
1B -> 4B -0.69074
1B -> 5B 0.14987
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 18.7491 eV 66.13 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.15396
1A -> 6A 0.68845
1B -> 2B -0.15396
1B -> 6B -0.68845
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 19.9514 eV 62.14 nm f=0.6242 <S**2>=0.000
1A -> 4A 0.10932
1A -> 5A 0.69887
1B -> 4B 0.37571
1B -> 5B 0.59934
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 19.9514 eV 62.14 nm f=0.6242 <S**2>=0.000
1A -> 4A 0.69887
1A -> 5A -0.10932
1B -> 4B 0.59934
1B -> 5B -0.37571
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 22.0777 eV 56.16 nm f=0.2527 <S**2>=0.000
1A -> 6A -0.70349
1B -> 6B -0.70349
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 26.0045 eV 47.68 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70609
1B -> 7B -0.70609
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 26.4979 eV 46.79 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.46999
1A -> 9A 0.52793
1B -> 8B -0.60544
1B -> 9B -0.36475
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 26.4979 eV 46.79 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.52793
1A -> 9A -0.46999
1B -> 8B -0.36475
1B -> 9B 0.60544
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 27.1415 eV 45.68 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.67676
1A -> 9A 0.20480
1B -> 8B 0.70705
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 27.1415 eV 45.68 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.20480
1A -> 9A 0.67676
1B -> 9B 0.70705
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:20:11 2021, MaxMem= 33554432 cpu: 11.6
(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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:20:11 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= 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.
Leave Link 302 at Tue Jan 19 19:20:12 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:20:12 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:20:12 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.18876175709692
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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=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.18011836152666
DIIS: error= 6.74D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.18011836152666 IErMin= 1 ErrMin= 6.74D-03
ErrMax= 6.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-03 BMatP= 2.17D-03
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.74D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.635 Goal= None Shift= 0.000
Gap= 2.635 Goal= None Shift= 0.000
GapD= 2.635 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.40D-04 MaxDP=2.29D-03 OVMax= 1.50D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.18048890394793 Delta-E= -0.000370542421 Rises=F Damp=F
DIIS: error= 1.26D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.18048890394793 IErMin= 2 ErrMin= 1.26D-03
ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-05 BMatP= 2.17D-03
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02
Coeff-Com: 0.825D-01 0.918D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.814D-01 0.919D+00
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=2.92D-05 MaxDP=4.09D-04 DE=-3.71D-04 OVMax= 3.22D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.18050419316077 Delta-E= -0.000015289213 Rises=F Damp=F
DIIS: error= 1.39D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.18050419316077 IErMin= 3 ErrMin= 1.39D-04
ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-07 BMatP= 3.99D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
Coeff-Com: -0.769D-02 0.800D-01 0.928D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.768D-02 0.799D-01 0.928D+00
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.24D-06 MaxDP=5.59D-05 DE=-1.53D-05 OVMax= 3.42D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.18050259658966 Delta-E= 0.000001596571 Rises=F Damp=F
DIIS: error= 8.69D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.18050259658966 IErMin= 1 ErrMin= 8.69D-06
ErrMax= 8.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-09 BMatP= 2.58D-09
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=3.24D-06 MaxDP=5.59D-05 DE= 1.60D-06 OVMax= 3.63D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.18050259671651 Delta-E= -0.000000000127 Rises=F Damp=F
DIIS: error= 2.68D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.18050259671651 IErMin= 2 ErrMin= 2.68D-07
ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-12 BMatP= 2.58D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.222D-01 0.102D+01
Coeff: -0.222D-01 0.102D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=6.68D-09 MaxDP=9.38D-08 DE=-1.27D-10 OVMax= 7.45D-07
SCF Done: E(UB3LYP) = -1.18050259672 A.U. after 5 cycles
NFock= 5 Conv=0.67D-08 -V/T= 2.0403
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.134796865685D+00 PE=-3.627501824531D+00 EE= 6.066327506767D-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 0.90008905D+02
**** Warning!!: The largest beta MO coefficient is 0.90008905D+02
Leave Link 801 at Tue Jan 19 19:20:13 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 9.987269362383026
Root 2 : 12.469841535156950
Root 3 : 13.119617800979520
Root 4 : 14.989770583820160
Root 5 : 16.859179693885170
Root 6 : 16.859179693889710
Root 7 : 18.182929677226690
Root 8 : 19.606538804430530
Root 9 : 19.606538804438930
Root 10 : 21.558072585144120
Root 11 : 25.506832093211190
Root 12 : 25.995460136809670
Root 13 : 25.995460136819750
Root 14 : 26.716706350534880
Root 15 : 26.716706350546340
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 not converged, maximum delta is 0.003091607070285
Root 2 not converged, maximum delta is 0.004380452565151
Root 3 not converged, maximum delta is 0.002847744492067
Root 4 not converged, maximum delta is 0.004610890430958
Root 5 not converged, maximum delta is 0.331911810181677
Root 6 not converged, maximum delta is 0.331911810181684
Root 7 not converged, maximum delta is 0.019061651856086
Root 8 not converged, maximum delta is 0.009309939610700
Root 9 not converged, maximum delta is 0.009309939610673
Root 10 not converged, maximum delta is 0.014178818748242
Root 11 not converged, maximum delta is 0.015259731176932
Root 12 not converged, maximum delta is 0.076470389548903
Root 13 not converged, maximum delta is 0.076470389548092
Root 14 not converged, maximum delta is 0.027138276603945
Root 15 not converged, maximum delta is 0.027138276603153
Excitation Energies [eV] at current iteration:
Root 1 : 9.984270161587132 Change is -0.002999200795895
Root 2 : 12.454696828867830 Change is -0.015144706289129
Root 3 : 13.112885932335430 Change is -0.006731868644088
Root 4 : 14.974160468476240 Change is -0.015610115343925
Root 5 : 16.859048222548130 Change is -0.000131471337045
Root 6 : 16.859048222550420 Change is -0.000131471339290
Root 7 : 18.071456083943950 Change is -0.111473593282743
Root 8 : 19.606367173260400 Change is -0.000171631170135
Root 9 : 19.606367173268690 Change is -0.000171631170235
Root 10 : 21.391499159417670 Change is -0.166573425726441
Root 11 : 25.443659768535110 Change is -0.063172324676076
Root 12 : 25.974155813426560 Change is -0.021304323383105
Root 13 : 25.974155813436350 Change is -0.021304323383395
Root 14 : 26.651256465943280 Change is -0.065449884591609
Root 15 : 26.651256465950520 Change is -0.065449884595814
Iteration 3 Dimension 90 NMult 60 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.513476829492198
Root 6 not converged, maximum delta is 0.513476829493027
Root 7 has converged.
Root 8 not converged, maximum delta is 0.224345144850473
Root 9 not converged, maximum delta is 0.224345144849989
Root 10 not converged, maximum delta is 0.001862054195919
Root 11 has converged.
Root 12 not converged, maximum delta is 0.114096124568137
Root 13 not converged, maximum delta is 0.114096124568343
Root 14 not converged, maximum delta is 0.010296847048633
Root 15 not converged, maximum delta is 0.010296847048862
Excitation Energies [eV] at current iteration:
Root 1 : 9.984269292550769 Change is -0.000000869036362
Root 2 : 12.454691973028120 Change is -0.000004855839709
Root 3 : 13.112884661349040 Change is -0.000001270986385
Root 4 : 14.974145374841450 Change is -0.000015093634787
Root 5 : 16.859048049712520 Change is -0.000000172835606
Root 6 : 16.859048049716320 Change is -0.000000172834104
Root 7 : 18.071423384666380 Change is -0.000032699277565
Root 8 : 19.606366688756400 Change is -0.000000484504001
Root 9 : 19.606366688762680 Change is -0.000000484506014
Root 10 : 21.390694913405500 Change is -0.000804246012172
Root 11 : 25.443623623643540 Change is -0.000036144891571
Root 12 : 25.974152484400050 Change is -0.000003329026509
Root 13 : 25.974152484410260 Change is -0.000003329026095
Root 14 : 26.651250552179290 Change is -0.000005913763990
Root 15 : 26.651250552186220 Change is -0.000005913764301
Iteration 4 Dimension 91 NMult 90 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 not converged, maximum delta is 0.159626483160099
Root 6 not converged, maximum delta is 0.159626483159965
Root 7 has converged.
Root 8 not converged, maximum delta is 0.094336158280105
Root 9 not converged, maximum delta is 0.094336158280489
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.200963148848958
Root 13 not converged, maximum delta is 0.200963148848890
Root 14 not converged, maximum delta is 0.269875090065637
Root 15 not converged, maximum delta is 0.269875090065646
Excitation Energies [eV] at current iteration:
Root 1 : 9.984269292551016 Change is 0.000000000000246
Root 2 : 12.454691972908390 Change is -0.000000000119733
Root 3 : 13.112884661349170 Change is 0.000000000000131
Root 4 : 14.974145374841730 Change is 0.000000000000281
Root 5 : 16.859048049713240 Change is 0.000000000000719
Root 6 : 16.859048049715600 Change is -0.000000000000716
Root 7 : 18.071423384666380 Change is -0.000000000000003
Root 8 : 19.606366688757340 Change is 0.000000000000946
Root 9 : 19.606366688761880 Change is -0.000000000000801
Root 10 : 21.390694911412570 Change is -0.000000001992928
Root 11 : 25.443623623643730 Change is 0.000000000000187
Root 12 : 25.974152484401350 Change is 0.000000000001296
Root 13 : 25.974152484409360 Change is -0.000000000000900
Root 14 : 26.651250552180230 Change is 0.000000000000946
Root 15 : 26.651250552185150 Change is -0.000000000001076
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.008 Y2= 0.008 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= 1.004 Y2= 0.004 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= 1.001 Y2= 0.001 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= 1.003 Y2= 0.003 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= 5 X2= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 7 X2= 1.003 Y2= 0.003 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.006 Y2= 0.006 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= 11 X2= 1.001 Y2= 0.001 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= 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= 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 1.1460 1.3132 0.4007
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 0.8951 0.7228 0.0000 1.3236 0.6358
9 -0.7228 0.8951 0.0000 1.3236 0.6358
10 0.0000 0.0000 0.6725 0.4523 0.2370
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 -0.5221 0.2726 0.3970
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 -0.5827 -0.4706 0.0000 0.5610 0.5190
9 0.4706 -0.5827 0.0000 0.5610 0.5190
10 0.0000 0.0000 -0.5311 0.2820 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 0.3335 -0.4129 0.0000
9 0.4129 0.3335 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 -0.0248 -0.1722 0.0000
15 0.1722 -0.0248 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 -0.7399 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7195 -0.7195 -0.6434 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 -0.4129 -0.3335
9 0.0000 0.0000 0.0000 0.0000 0.3335 -0.4129
10 0.0000 0.0000 -0.7527 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 -1.1537 0.1661
15 0.0000 0.0000 0.0000 0.0000 -0.1661 -1.1537
<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 -211.0669 211.0669 0.0000 0.0000
9 211.0669 -211.0669 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 -0.5983 0.5983 0.3989
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 -0.5216 -0.3401 0.0000 0.8617 0.5745
9 -0.3401 -0.5216 0.0000 0.8617 0.5745
10 0.0000 0.0000 -0.3571 0.3571 0.2381
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 9.9843 eV 124.18 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69039
1A -> 6A 0.16129
1B -> 2B 0.69039
1B -> 6B -0.16129
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.813587435630
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 12.4547 eV 99.55 nm f=0.4007 <S**2>=0.000
1A -> 2A 0.70279
1B -> 2B 0.70279
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.1129 eV 94.55 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70560
1B -> 3B 0.70560
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.9741 eV 82.80 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70664
1B -> 3B 0.70664
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 16.8590 eV 73.54 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.68857
1A -> 5A -0.15981
1B -> 4B -0.58674
1B -> 5B -0.39422
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 16.8590 eV 73.54 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.15981
1A -> 5A 0.68857
1B -> 4B -0.39422
1B -> 5B 0.58674
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 18.0714 eV 68.61 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.16003
1A -> 6A 0.68720
1B -> 2B -0.16003
1B -> 6B -0.68720
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 19.6064 eV 63.24 nm f=0.6358 <S**2>=0.000
1A -> 4A 0.70697
1B -> 4B 0.66951
1B -> 5B 0.22843
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 19.6064 eV 63.24 nm f=0.6358 <S**2>=0.000
1A -> 5A 0.70697
1B -> 4B 0.22843
1B -> 5B -0.66951
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 21.3907 eV 57.96 nm f=0.2370 <S**2>=0.000
1A -> 6A -0.70245
1B -> 6B -0.70245
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 25.4436 eV 48.73 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70611
1B -> 7B -0.70611
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 25.9742 eV 47.73 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.64323
1A -> 9A -0.29301
1B -> 8B 0.44295
1B -> 9B -0.55081
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 25.9742 eV 47.73 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.29301
1A -> 9A -0.64323
1B -> 8B 0.55081
1B -> 9B 0.44295
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 26.6513 eV 46.52 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.64825
1A -> 9A -0.28236
1B -> 8B -0.43388
1B -> 9B 0.55830
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 26.6513 eV 46.52 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.28236
1A -> 9A 0.64825
1B -> 8B 0.55830
1B -> 9B 0.43388
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 6 1.511781
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.800000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.800000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 1567.0471884 1567.0471884
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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 0.6614715107 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:20:25 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= 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:20:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:20:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.18395429093601
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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=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.17822951462583
DIIS: error= 6.08D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17822951462583 IErMin= 1 ErrMin= 6.08D-03
ErrMax= 6.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 1.75D-03
IDIUse=3 WtCom= 9.39D-01 WtEn= 6.08D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.452 Goal= None Shift= 0.000
Gap= 2.452 Goal= None Shift= 0.000
GapD= 2.452 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.35D-04 MaxDP=2.15D-03 OVMax= 1.41D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.17854912532038 Delta-E= -0.000319610695 Rises=F Damp=F
DIIS: error= 1.10D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17854912532038 IErMin= 2 ErrMin= 1.10D-03
ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-05 BMatP= 1.75D-03
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
Coeff-Com: 0.822D-01 0.918D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.813D-01 0.919D+00
Gap= 0.461 Goal= None Shift= 0.000
Gap= 0.461 Goal= None Shift= 0.000
RMSDP=2.75D-05 MaxDP=3.78D-04 DE=-3.20D-04 OVMax= 2.95D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.17856166812871 Delta-E= -0.000012542808 Rises=F Damp=F
DIIS: error= 1.19D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.17856166812871 IErMin= 3 ErrMin= 1.19D-04
ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-07 BMatP= 3.14D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
Coeff-Com: -0.763D-02 0.754D-01 0.932D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.762D-02 0.753D-01 0.932D+00
Gap= 0.461 Goal= None Shift= 0.000
Gap= 0.461 Goal= None Shift= 0.000
RMSDP=2.92D-06 MaxDP=4.80D-05 DE=-1.25D-05 OVMax= 3.02D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.17856055587877 Delta-E= 0.000001112250 Rises=F Damp=F
DIIS: error= 3.95D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17856055587877 IErMin= 1 ErrMin= 3.95D-06
ErrMax= 3.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-10 BMatP= 8.77D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.461 Goal= None Shift= 0.000
Gap= 0.461 Goal= None Shift= 0.000
RMSDP=2.92D-06 MaxDP=4.80D-05 DE= 1.11D-06 OVMax= 2.86D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.17856055594248 Delta-E= -0.000000000064 Rises=F Damp=F
DIIS: error= 1.80D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17856055594248 IErMin= 2 ErrMin= 1.80D-07
ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 8.77D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.255D-01 0.103D+01
Coeff: -0.255D-01 0.103D+01
Gap= 0.461 Goal= None Shift= 0.000
Gap= 0.461 Goal= None Shift= 0.000
RMSDP=7.61D-09 MaxDP=7.76D-08 DE=-6.37D-11 OVMax= 5.49D-07
SCF Done: E(UB3LYP) = -1.17856055594 A.U. after 5 cycles
NFock= 5 Conv=0.76D-08 -V/T= 2.0815
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.089734520667D+00 PE=-3.519138043488D+00 EE= 5.893714561419D-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 0.81800837D+02
**** Warning!!: The largest beta MO coefficient is 0.81800837D+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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 9.308546952185383
Root 2 : 12.085060229875110
Root 3 : 12.908690674324340
Root 4 : 14.777954980162700
Root 5 : 16.531457373487160
Root 6 : 16.531457373491250
Root 7 : 17.557138870713960
Root 8 : 19.285098012064820
Root 9 : 19.285098012072190
Root 10 : 20.883239440247060
Root 11 : 24.938771902361660
Root 12 : 25.485110029651310
Root 13 : 25.485110029656680
Root 14 : 26.219218704398670
Root 15 : 26.219218704405990
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 not converged, maximum delta is 0.002654564929177
Root 2 not converged, maximum delta is 0.003762689456752
Root 3 not converged, maximum delta is 0.002496660860693
Root 4 not converged, maximum delta is 0.003667464114793
Root 5 not converged, maximum delta is 0.520234019418531
Root 6 not converged, maximum delta is 0.520234019418479
Root 7 not converged, maximum delta is 0.016614147131154
Root 8 not converged, maximum delta is 0.220214590570708
Root 9 not converged, maximum delta is 0.220214590570634
Root 10 not converged, maximum delta is 0.014139194818527
Root 11 not converged, maximum delta is 0.012449573646706
Root 12 not converged, maximum delta is 0.014901419478383
Root 13 not converged, maximum delta is 0.014901419478557
Root 14 not converged, maximum delta is 0.310238775950648
Root 15 not converged, maximum delta is 0.310238775950784
Excitation Energies [eV] at current iteration:
Root 1 : 9.306215334237613 Change is -0.002331617947769
Root 2 : 12.071845348923580 Change is -0.013214880951525
Root 3 : 12.904057949354390 Change is -0.004632724969950
Root 4 : 14.767656406570580 Change is -0.010298573592122
Root 5 : 16.531289277074010 Change is -0.000168096413152
Root 6 : 16.531289277074240 Change is -0.000168096417010
Root 7 : 17.452345299055650 Change is -0.104793571658311
Root 8 : 19.284797623265150 Change is -0.000300388799669
Root 9 : 19.284797623270760 Change is -0.000300388801427
Root 10 : 20.736543146945390 Change is -0.146696293301670
Root 11 : 24.888845606724240 Change is -0.049926295637421
Root 12 : 25.469717736061700 Change is -0.015392293589616
Root 13 : 25.469717736068900 Change is -0.015392293587773
Root 14 : 26.180058460331540 Change is -0.039160244067120
Root 15 : 26.180058460335380 Change is -0.039160244070606
Iteration 3 Dimension 90 NMult 60 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.137957973942543
Root 6 not converged, maximum delta is 0.137957973942635
Root 7 has converged.
Root 8 not converged, maximum delta is 0.358391197690977
Root 9 not converged, maximum delta is 0.358391197690805
Root 10 not converged, maximum delta is 0.002180716199533
Root 11 has converged.
Root 12 not converged, maximum delta is 0.156931650465283
Root 13 not converged, maximum delta is 0.156931650465161
Root 14 not converged, maximum delta is 0.203108612487252
Root 15 not converged, maximum delta is 0.203108612486883
Excitation Energies [eV] at current iteration:
Root 1 : 9.306214707266395 Change is -0.000000626971219
Root 2 : 12.071840863482940 Change is -0.000004485440643
Root 3 : 12.904056769164570 Change is -0.000001180189824
Root 4 : 14.767642844422990 Change is -0.000013562147591
Root 5 : 16.531288899006580 Change is -0.000000378067431
Root 6 : 16.531288899008510 Change is -0.000000378065731
Root 7 : 17.452326117080530 Change is -0.000019181975114
Root 8 : 19.284797437154960 Change is -0.000000186110187
Root 9 : 19.284797437161400 Change is -0.000000186109365
Root 10 : 20.736070311807830 Change is -0.000472835137569
Root 11 : 24.888830184880080 Change is -0.000015421844160
Root 12 : 25.469714554805950 Change is -0.000003181255746
Root 13 : 25.469714554811570 Change is -0.000003181257335
Root 14 : 26.180048707472270 Change is -0.000009752859279
Root 15 : 26.180048707474600 Change is -0.000009752860784
Iteration 4 Dimension 95 NMult 90 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.
New state 5 was old state 6
Root 5 not converged, maximum delta is 0.422308679294825
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.422308679294922
Root 7 has converged.
Root 8 not converged, maximum delta is 0.267584272851211
Root 9 not converged, maximum delta is 0.267584272850930
Root 10 has converged.
Root 11 has converged.
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.335414159065751
New state 13 was old state 12
Root 13 not converged, maximum delta is 0.335414159066243
Root 14 not converged, maximum delta is 0.531072361776435
Root 15 not converged, maximum delta is 0.531072361776619
Excitation Energies [eV] at current iteration:
Root 1 : 9.306214707267543 Change is 0.000000000001148
Root 2 : 12.071840863397690 Change is -0.000000000085252
Root 3 : 12.904056769164610 Change is 0.000000000000038
Root 4 : 14.767642844422870 Change is -0.000000000000115
Root 5 : 16.531288899006220 Change is -0.000000000002287
Root 6 : 16.531288899008920 Change is 0.000000000002347
Root 7 : 17.452326117080410 Change is -0.000000000000130
Root 8 : 19.284797437157520 Change is 0.000000000002559
Root 9 : 19.284797437158900 Change is -0.000000000002498
Root 10 : 20.736070305758720 Change is -0.000000006049111
Root 11 : 24.888830184880040 Change is -0.000000000000039
Root 12 : 25.469714554533280 Change is -0.000000000278292
Root 13 : 25.469714554534120 Change is -0.000000000271830
Root 14 : 26.180048696217870 Change is -0.000000011254394
Root 15 : 26.180048696222240 Change is -0.000000011252358
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.010 Y2= 0.010 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= 2 X2= 1.005 Y2= 0.005 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= 1.001 Y2= 0.001 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= 1.003 Y2= 0.003 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.004 Y2= 0.004 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.007 Y2= 0.007 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= 1.001 Y2= 0.001 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= 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=-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 1.1966 1.4318 0.4235
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 -1.0756 0.4598 0.0000 1.3683 0.6465
9 0.4598 1.0756 0.0000 1.3683 0.6465
10 0.0000 0.0000 0.6575 0.4322 0.2196
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 -0.5282 0.2790 0.4193
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 0.6852 -0.2929 0.0000 0.5552 0.5223
9 -0.2929 -0.6852 0.0000 0.5552 0.5223
10 0.0000 0.0000 -0.5038 0.2538 0.2221
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 0.2214 0.5179 0.0000
9 0.5179 -0.2214 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 0.0373 -0.1937 0.0000
15 0.1937 0.0373 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 -0.7986 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7338 -0.7338 -0.6551 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 0.5179 -0.2214
9 0.0000 0.0000 0.0000 0.0000 -0.2214 -0.5179
10 0.0000 0.0000 -0.7616 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 -1.1607 -0.2236
15 0.0000 0.0000 0.0000 0.0000 0.2236 -1.1607
<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
8 168.4026 -168.4025 0.0000 0.0000
9 -168.4025 168.4026 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 -0.6321 0.6321 0.4214
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 -0.7370 -0.1347 0.0000 0.8716 0.5811
9 -0.1347 -0.7370 0.0000 0.8716 0.5811
10 0.0000 0.0000 -0.3312 0.3312 0.2208
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 9.3062 eV 133.23 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.68998
1A -> 6A 0.16619
1B -> 2B 0.68998
1B -> 6B -0.16619
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.836563443448
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 12.0718 eV 102.71 nm f=0.4235 <S**2>=0.000
1A -> 2A 0.70174
1B -> 2B 0.70174
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.9041 eV 96.08 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: 1.000-?Sym 14.7676 eV 83.96 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70669
1B -> 3B 0.70669
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 16.5313 eV 75.00 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.31834
1A -> 5A 0.63121
1B -> 4B 0.23813
1B -> 5B -0.66562
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 16.5313 eV 75.00 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.63121
1A -> 5A 0.31834
1B -> 4B -0.66562
1B -> 5B -0.23813
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 17.4523 eV 71.04 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.16426
1A -> 6A 0.68637
1B -> 2B -0.16426
1B -> 6B -0.68637
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 19.2848 eV 64.29 nm f=0.6465 <S**2>=0.000
1A -> 4A -0.66838
1A -> 5A -0.23178
1B -> 4B 0.63472
1B -> 5B -0.31238
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 19.2848 eV 64.29 nm f=0.6465 <S**2>=0.000
1A -> 4A -0.23178
1A -> 5A 0.66838
1B -> 4B 0.31238
1B -> 5B 0.63472
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 20.7361 eV 59.79 nm f=0.2196 <S**2>=0.000
1A -> 6A -0.70127
1B -> 6B -0.70127
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 24.8888 eV 49.82 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70612
1B -> 7B -0.70612
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 25.4697 eV 48.68 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.70627
1B -> 8B -0.31833
1B -> 9B 0.63109
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 25.4697 eV 48.68 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70627
1B -> 8B -0.63109
1B -> 9B -0.31833
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 26.1800 eV 47.36 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.55908
1A -> 9A -0.43287
1B -> 8B -0.16223
1B -> 9B -0.68821
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 26.1800 eV 47.36 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.43287
1A -> 9A -0.55908
1B -> 8B -0.68821
1B -> 9B 0.16223
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:20:40 2021, MaxMem= 33554432 cpu: 11.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 7 1.606267
Leave Link 108 at Tue Jan 19 19:20:40 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 0.850000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.850000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 1388.1110042 1388.1110042
Leave Link 202 at Tue Jan 19 19:20:40 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 0.6225614219 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:20:40 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= 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.
Leave Link 302 at Tue Jan 19 19:20:40 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:20:40 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:20:40 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.17740067130795
Leave Link 401 at Tue Jan 19 19:20:41 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=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.17402549852762
DIIS: error= 5.53D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17402549852762 IErMin= 1 ErrMin= 5.53D-03
ErrMax= 5.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 1.42D-03
IDIUse=3 WtCom= 9.45D-01 WtEn= 5.53D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.301 Goal= None Shift= 0.000
Gap= 2.301 Goal= None Shift= 0.000
GapD= 2.301 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.30D-04 MaxDP=1.97D-03 OVMax= 1.33D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.17430117480227 Delta-E= -0.000275676275 Rises=F Damp=F
DIIS: error= 9.69D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17430117480227 IErMin= 2 ErrMin= 9.69D-04
ErrMax= 9.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-05 BMatP= 1.42D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.69D-03
Coeff-Com: 0.817D-01 0.918D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.809D-01 0.919D+00
Gap= 0.442 Goal= None Shift= 0.000
Gap= 0.442 Goal= None Shift= 0.000
RMSDP=2.58D-05 MaxDP=3.69D-04 DE=-2.76D-04 OVMax= 2.69D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.17431145212507 Delta-E= -0.000010277323 Rises=F Damp=F
DIIS: error= 1.02D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.17431145212507 IErMin= 3 ErrMin= 1.02D-04
ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 2.48D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
Coeff-Com: -0.751D-02 0.712D-01 0.936D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.750D-02 0.712D-01 0.936D+00
Gap= 0.442 Goal= None Shift= 0.000
Gap= 0.442 Goal= None Shift= 0.000
RMSDP=2.63D-06 MaxDP=4.08D-05 DE=-1.03D-05 OVMax= 2.65D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.17431096093297 Delta-E= 0.000000491192 Rises=F Damp=F
DIIS: error= 3.24D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17431096093297 IErMin= 1 ErrMin= 3.24D-06
ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-10 BMatP= 4.84D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.442 Goal= None Shift= 0.000
Gap= 0.442 Goal= None Shift= 0.000
RMSDP=2.63D-06 MaxDP=4.08D-05 DE= 4.91D-07 OVMax= 2.12D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.17431096096627 Delta-E= -0.000000000033 Rises=F Damp=F
DIIS: error= 1.07D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17431096096627 IErMin= 2 ErrMin= 1.07D-07
ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-13 BMatP= 4.84D-10
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= 0.442 Goal= None Shift= 0.000
Gap= 0.442 Goal= None Shift= 0.000
RMSDP=7.82D-09 MaxDP=9.28D-08 DE=-3.33D-11 OVMax= 3.43D-07
SCF Done: E(UB3LYP) = -1.17431096097 A.U. after 5 cycles
NFock= 5 Conv=0.78D-08 -V/T= 2.1188
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.049620666061D+00 PE=-3.419505571009D+00 EE= 5.730125221111D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:20:42 2021, MaxMem= 33554432 cpu: 0.7
(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 0.68821304D+02
**** Warning!!: The largest beta MO coefficient is 0.68821304D+02
Leave Link 801 at Tue Jan 19 19:20:42 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 809553 trying DSYEV.
New state 12 was old state 13
New state 13 was old state 12
Excitation Energies [eV] at current iteration:
Root 1 : 8.635020747708532
Root 2 : 11.713282026981780
Root 3 : 12.715794560312770
Root 4 : 14.582371644007910
Root 5 : 16.230718222298610
Root 6 : 16.230718222304040
Root 7 : 16.970367385229400
Root 8 : 18.985383976778880
Root 9 : 18.985383976792000
Root 10 : 20.222305813633170
Root 11 : 24.367401556588240
Root 12 : 24.993680729405220
Root 13 : 24.993680729411370
Root 14 : 25.749496180156460
Root 15 : 25.749496180161140
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001938231099974
Root 2 not converged, maximum delta is 0.003248475874691
Root 3 not converged, maximum delta is 0.002038051306870
Root 4 not converged, maximum delta is 0.003448935591133
Root 5 not converged, maximum delta is 0.194335546392322
Root 6 not converged, maximum delta is 0.194335546392328
Root 7 not converged, maximum delta is 0.011503712018690
Root 8 not converged, maximum delta is 0.001267016349263
Root 9 not converged, maximum delta is 0.001267016349188
Root 10 not converged, maximum delta is 0.012625499712768
Root 11 not converged, maximum delta is 0.008754659489045
Root 12 not converged, maximum delta is 0.043452387582398
Root 13 not converged, maximum delta is 0.043452387582538
Root 14 not converged, maximum delta is 0.009445957318074
Root 15 not converged, maximum delta is 0.009445957318192
Excitation Energies [eV] at current iteration:
Root 1 : 8.633445616632034 Change is -0.001575131076498
Root 2 : 11.703206381034780 Change is -0.010075645947009
Root 3 : 12.712795186743580 Change is -0.002999373569190
Root 4 : 14.576018113351720 Change is -0.006353530656195
Root 5 : 16.230457458548810 Change is -0.000260763749794
Root 6 : 16.230457458553050 Change is -0.000260763750997
Root 7 : 16.887777829416750 Change is -0.082589555812649
Root 8 : 18.984863748491750 Change is -0.000520228287128
Root 9 : 18.984863748504680 Change is -0.000520228287321
Root 10 : 20.112205858720840 Change is -0.110099954912326
Root 11 : 24.331185134947030 Change is -0.036216421641203
Root 12 : 24.982630778384370 Change is -0.011049951020849
Root 13 : 24.982630778392810 Change is -0.011049951018556
Root 14 : 25.725740863506700 Change is -0.023755316649758
Root 15 : 25.725740863511450 Change is -0.023755316649695
Iteration 3 Dimension 90 NMult 60 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.137036690068221
Root 6 not converged, maximum delta is 0.137036690068607
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.002986974598938
Root 11 has converged.
Root 12 not converged, maximum delta is 0.057550542692209
Root 13 not converged, maximum delta is 0.057550542692225
Root 14 not converged, maximum delta is 0.014075258593646
Root 15 not converged, maximum delta is 0.014075258593662
Excitation Energies [eV] at current iteration:
Root 1 : 8.633445357272128 Change is -0.000000259359906
Root 2 : 11.703202382231170 Change is -0.000003998803602
Root 3 : 12.712794473216010 Change is -0.000000713527568
Root 4 : 14.576004405683760 Change is -0.000013707667955
Root 5 : 16.230457286002150 Change is -0.000000172546668
Root 6 : 16.230457286007280 Change is -0.000000172545767
Root 7 : 16.887766119873800 Change is -0.000011709542957
Root 8 : 18.984862337646240 Change is -0.000001410845514
Root 9 : 18.984862337659060 Change is -0.000001410845616
Root 10 : 20.111836446559050 Change is -0.000369412161795
Root 11 : 24.331152823735890 Change is -0.000032311211146
Root 12 : 24.982627212867390 Change is -0.000003565516976
Root 13 : 24.982627212875080 Change is -0.000003565517735
Root 14 : 25.725731529530260 Change is -0.000009333976442
Root 15 : 25.725731529533530 Change is -0.000009333977914
Iteration 4 Dimension 95 NMult 90 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 0.362819679876914
Root 6 not converged, maximum delta is 0.362819679876756
Root 7 has converged.
Root 8 not converged, maximum delta is 0.077635384367109
Root 9 not converged, maximum delta is 0.077635384366699
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.056030169828113
Root 13 not converged, maximum delta is 0.056030169828221
Root 14 not converged, maximum delta is 0.055604159173143
Root 15 not converged, maximum delta is 0.055604159173022
Excitation Energies [eV] at current iteration:
Root 1 : 8.633445357273063 Change is 0.000000000000934
Root 2 : 11.703202382136620 Change is -0.000000000094549
Root 3 : 12.712794473216050 Change is 0.000000000000039
Root 4 : 14.576004405685130 Change is 0.000000000001369
Root 5 : 16.230457286003050 Change is 0.000000000000903
Root 6 : 16.230457286006300 Change is -0.000000000000976
Root 7 : 16.887766119873690 Change is -0.000000000000103
Root 8 : 18.984862337646560 Change is 0.000000000000323
Root 9 : 18.984862337658650 Change is -0.000000000000411
Root 10 : 20.111836388323480 Change is -0.000000058235566
Root 11 : 24.331152823735980 Change is 0.000000000000088
Root 12 : 24.982627211423650 Change is -0.000000001443742
Root 13 : 24.982627211431620 Change is -0.000000001443458
Root 14 : 25.725731493440720 Change is -0.000000036089539
Root 15 : 25.725731493446170 Change is -0.000000036087367
Iteration 5 Dimension 97 NMult 95 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 0.144130654125850
Root 6 not converged, maximum delta is 0.144130654125916
Root 7 has converged.
Root 8 not converged, maximum delta is 0.108091365949029
Root 9 not converged, maximum delta is 0.108091365949057
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.540343229513937
Root 13 not converged, maximum delta is 0.540343229513770
Root 14 not converged, maximum delta is 0.126973013575533
Root 15 not converged, maximum delta is 0.126973013575668
Excitation Energies [eV] at current iteration:
Root 1 : 8.633445357271958 Change is -0.000000000001104
Root 2 : 11.703202382137380 Change is 0.000000000000760
Root 3 : 12.712794473216090 Change is 0.000000000000038
Root 4 : 14.576004405684100 Change is -0.000000000001030
Root 5 : 16.230457285887810 Change is -0.000000000115236
Root 6 : 16.230457285888790 Change is -0.000000000117514
Root 7 : 16.887766119873760 Change is 0.000000000000073
Root 8 : 18.984862333834320 Change is -0.000000003812244
Root 9 : 18.984862333844260 Change is -0.000000003814392
Root 10 : 20.111836388323540 Change is 0.000000000000063
Root 11 : 24.331152823735900 Change is -0.000000000000079
Root 12 : 24.982627211426210 Change is 0.000000000002562
Root 13 : 24.982627211429070 Change is -0.000000000002553
Root 14 : 25.725731493440740 Change is 0.000000000000027
Root 15 : 25.725731493445330 Change is -0.000000000000840
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.013 Y2= 0.013 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= 1.006 Y2= 0.006 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= 1.001 Y2= 0.001 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= 4 X2= 1.003 Y2= 0.003 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= 5 X2= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.004 Y2= 0.004 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= 1.002 Y2= 0.002 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= 9 X2= 1.002 Y2= 0.002 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= 1.008 Y2= 0.008 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= 1.001 Y2= 0.001 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-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= 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= 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 1.2469 1.5547 0.4458
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 0.9036 0.7712 0.0000 1.4113 0.6564
9 -0.7712 0.9036 0.0000 1.4113 0.6564
10 0.0000 0.0000 0.6384 0.4075 0.2008
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 -0.5335 0.2846 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 -0.5637 -0.4811 0.0000 0.5492 0.5248
9 0.4811 -0.5637 0.0000 0.5492 0.5248
10 0.0000 0.0000 -0.4750 0.2257 0.2035
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 0.3864 -0.4527 0.0000
9 0.4527 0.3864 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 0.1400 -0.1720 0.0000
15 0.1720 0.1400 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 -0.8569 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7478 -0.7478 -0.6659 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 -0.4527 -0.3864
9 0.0000 0.0000 0.0000 0.0000 0.3864 -0.4527
10 0.0000 0.0000 -0.7630 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 -0.9289 -0.7561
15 0.0000 0.0000 0.0000 0.0000 0.7561 -0.9289
<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 -246.9086 246.9086 0.0000 0.0000
9 246.9086 -246.9086 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 -0.6652 0.6652 0.4435
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 -0.5093 -0.3711 0.0000 0.8804 0.5869
9 -0.3711 -0.5093 0.0000 0.8804 0.5869
10 0.0000 0.0000 -0.3033 0.3033 0.2022
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 8.6334 eV 143.61 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69020
1A -> 6A 0.16928
1B -> 2B 0.69020
1B -> 6B -0.16928
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.857037668232
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 11.7032 eV 105.94 nm f=0.4458 <S**2>=0.000
1A -> 2A 0.70067
1A -> 6A 0.10732
1B -> 2B 0.70067
1B -> 6B 0.10732
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.7128 eV 97.53 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70574
1B -> 3B 0.70574
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.5760 eV 85.06 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70674
1B -> 3B 0.70674
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 16.2305 eV 76.39 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70682
1B -> 4B -0.70480
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 16.2305 eV 76.39 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70682
1B -> 5B -0.70480
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 16.8878 eV 73.42 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.16655
1A -> 6A 0.68599
1B -> 2B -0.16655
1B -> 6B -0.68599
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.9849 eV 65.31 nm f=0.6564 <S**2>=0.000
1A -> 4A 0.33266
1A -> 5A 0.62436
1B -> 4B 0.29694
1B -> 5B 0.64212
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.9849 eV 65.31 nm f=0.6564 <S**2>=0.000
1A -> 4A -0.62436
1A -> 5A 0.33266
1B -> 4B -0.64212
1B -> 5B 0.29694
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 20.1118 eV 61.65 nm f=0.2008 <S**2>=0.000
1A -> 2A 0.11069
1A -> 6A -0.69998
1B -> 2B 0.11069
1B -> 6B -0.69998
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 24.3312 eV 50.96 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70611
1B -> 7B -0.70611
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 24.9826 eV 49.63 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.42144
1A -> 9A -0.56745
1B -> 8B -0.35733
1B -> 9B 0.60987
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 24.9826 eV 49.63 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.56745
1A -> 9A 0.42144
1B -> 8B -0.60987
1B -> 9B -0.35733
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 25.7257 eV 48.19 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.26246
1A -> 9A -0.65656
1B -> 8B -0.33221
1B -> 9B -0.62417
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 25.7257 eV 48.19 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.65656
1A -> 9A 0.26246
1B -> 8B -0.62417
1B -> 9B 0.33221
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 8 1.700754
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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 0.900000( 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
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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 0.5879746762 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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= 9.11D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:20:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:20:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.16965660282540
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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=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.16815232146773
DIIS: error= 5.06D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16815232146773 IErMin= 1 ErrMin= 5.06D-03
ErrMax= 5.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03
IDIUse=3 WtCom= 9.49D-01 WtEn= 5.06D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.171 Goal= None Shift= 0.000
Gap= 2.171 Goal= None Shift= 0.000
GapD= 2.171 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.24D-04 MaxDP=1.76D-03 OVMax= 1.25D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16839021422990 Delta-E= -0.000237892762 Rises=F Damp=F
DIIS: error= 8.50D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16839021422990 IErMin= 2 ErrMin= 8.50D-04
ErrMax= 8.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 1.16D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.50D-03
Coeff-Com: 0.808D-01 0.919D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.801D-01 0.920D+00
Gap= 0.424 Goal= None Shift= 0.000
Gap= 0.424 Goal= None Shift= 0.000
RMSDP=2.42D-05 MaxDP=3.65D-04 DE=-2.38D-04 OVMax= 2.46D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.16839861737512 Delta-E= -0.000008403145 Rises=F Damp=F
DIIS: error= 8.84D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16839861737512 IErMin= 3 ErrMin= 8.84D-05
ErrMax= 8.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 1.95D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.731D-02 0.679D-01 0.939D+00
Coeff: -0.731D-02 0.679D-01 0.939D+00
Gap= 0.424 Goal= None Shift= 0.000
Gap= 0.424 Goal= None Shift= 0.000
RMSDP=2.36D-06 MaxDP=3.45D-05 DE=-8.40D-06 OVMax= 2.34D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.16839820333748 Delta-E= 0.000000414038 Rises=F Damp=F
DIIS: error= 1.64D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16839820333748 IErMin= 1 ErrMin= 1.64D-06
ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.75D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.424 Goal= None Shift= 0.000
Gap= 0.424 Goal= None Shift= 0.000
RMSDP=2.36D-06 MaxDP=3.45D-05 DE= 4.14D-07 OVMax= 1.58D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16839820335186 Delta-E= -0.000000000014 Rises=F Damp=F
DIIS: error= 8.48D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16839820335186 IErMin= 2 ErrMin= 8.48D-08
ErrMax= 8.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-13 BMatP= 1.75D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.297D-01 0.103D+01
Coeff: -0.297D-01 0.103D+01
Gap= 0.424 Goal= None Shift= 0.000
Gap= 0.424 Goal= None Shift= 0.000
RMSDP=4.87D-09 MaxDP=7.29D-08 DE=-1.44D-11 OVMax= 2.97D-07
SCF Done: E(UB3LYP) = -1.16839820335 A.U. after 5 cycles
NFock= 5 Conv=0.49D-08 -V/T= 2.1524
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.013888625661D+00 PE=-3.327750008215D+00 EE= 5.574885029905D-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 0.54090326D+02
**** Warning!!: The largest beta MO coefficient is 0.54090326D+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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 7.970202807500375
Root 2 : 11.354136388554580
Root 3 : 12.539382505588070
Root 4 : 14.401568545287240
Root 5 : 15.954859624219350
Root 6 : 15.954859624224130
Root 7 : 16.426940189662160
Root 8 : 18.705481970123690
Root 9 : 18.705481970132170
Root 10 : 19.597223789231970
Root 11 : 23.795085103506540
Root 12 : 24.518571111510780
Root 13 : 24.518571111518670
Root 14 : 25.300336572190830
Root 15 : 25.300336572196150
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001597210974101
Root 2 not converged, maximum delta is 0.002662759369058
Root 3 not converged, maximum delta is 0.001695079727933
Root 4 not converged, maximum delta is 0.003229861173082
Root 5 not converged, maximum delta is 0.266251367552967
Root 6 not converged, maximum delta is 0.266251367552908
Root 7 not converged, maximum delta is 0.012122082764183
Root 8 not converged, maximum delta is 0.025248974138022
Root 9 not converged, maximum delta is 0.025248974138022
Root 10 not converged, maximum delta is 0.010414259564278
Root 11 not converged, maximum delta is 0.005677481299049
Root 12 not converged, maximum delta is 0.050276921810435
Root 13 not converged, maximum delta is 0.050276921810409
Root 14 not converged, maximum delta is 0.011563198552185
Root 15 not converged, maximum delta is 0.011563198552247
Excitation Energies [eV] at current iteration:
Root 1 : 7.969277022755636 Change is -0.000925784744739
Root 2 : 11.347293208050880 Change is -0.006843180503706
Root 3 : 12.537624217882020 Change is -0.001758287706050
Root 4 : 14.397892655773560 Change is -0.003675889513675
Root 5 : 15.954441914816210 Change is -0.000417709403144
Root 6 : 15.954441914819540 Change is -0.000417709404591
Root 7 : 16.373668195985720 Change is -0.053271993676444
Root 8 : 18.704712840997740 Change is -0.000769129125950
Root 9 : 18.704712841006630 Change is -0.000769129125530
Root 10 : 19.517735353246930 Change is -0.079488435985042
Root 11 : 23.770081600136620 Change is -0.025003503369923
Root 12 : 24.510546914655740 Change is -0.008024196855038
Root 13 : 24.510546914664370 Change is -0.008024196854301
Root 14 : 25.285680455881080 Change is -0.014656116309742
Root 15 : 25.285680455886350 Change is -0.014656116309803
Iteration 3 Dimension 90 NMult 60 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.176043148834030
Root 6 not converged, maximum delta is 0.176043148834125
Root 7 has converged.
Root 8 not converged, maximum delta is 0.348406916948530
Root 9 not converged, maximum delta is 0.348406916948525
Root 10 not converged, maximum delta is 0.001107901773992
Root 11 has converged.
Root 12 not converged, maximum delta is 0.135415384836711
Root 13 not converged, maximum delta is 0.135415384836689
No map to state 14
New state 15 was old state 14
Root 15 not converged, maximum delta is 0.126456508498844
Excitation Energies [eV] at current iteration:
Root 1 : 7.969276504417435 Change is -0.000000518338201
Root 2 : 11.347291456273780 Change is -0.000001751777095
Root 3 : 12.537623569275790 Change is -0.000000648606232
Root 4 : 14.397878045263310 Change is -0.000014610510252
Root 5 : 15.954441401638150 Change is -0.000000513178060
Root 6 : 15.954441401643000 Change is -0.000000513176540
Root 7 : 16.373629957644530 Change is -0.000038238341186
Root 8 : 18.704710975884600 Change is -0.000001865113143
Root 9 : 18.704710975888290 Change is -0.000001865118345
Root 10 : 19.517620328956760 Change is -0.000115024290168
Root 11 : 23.770076531639630 Change is -0.000005068496983
Root 12 : 24.510543261536940 Change is -0.000003653118809
Root 13 : 24.510543261544160 Change is -0.000003653120202
Root 14 : 25.145767135146800
Root 15 : 25.285670796821970 Change is -0.000009659059116
Iteration 4 Dimension 96 NMult 90 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 0.511653265394735
Root 6 not converged, maximum delta is 0.511653265394644
Root 7 has converged.
Root 8 not converged, maximum delta is 0.363448748629025
Root 9 not converged, maximum delta is 0.363448748629040
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.170275677498581
Root 13 not converged, maximum delta is 0.170275677743643
Root 14 not converged, maximum delta is 0.018535775439689
Root 15 not converged, maximum delta is 0.031560469956173
Excitation Energies [eV] at current iteration:
Root 1 : 7.969276504416960 Change is -0.000000000000474
Root 2 : 11.347291456210750 Change is -0.000000000063029
Root 3 : 12.537623569276140 Change is 0.000000000000347
Root 4 : 14.397877781656280 Change is -0.000000263607028
Root 5 : 15.954441401425110 Change is -0.000000000213040
Root 6 : 15.954441401426690 Change is -0.000000000216309
Root 7 : 16.373629957644600 Change is 0.000000000000069
Root 8 : 18.704710970432690 Change is -0.000000005451908
Root 9 : 18.704710970440720 Change is -0.000000005447570
Root 10 : 19.517620306850940 Change is -0.000000022105819
Root 11 : 23.770076531639830 Change is 0.000000000000190
Root 12 : 24.510543261387930 Change is -0.000000000149005
Root 13 : 24.510543261542320 Change is -0.000000000001843
Root 14 : 25.011658840237590 Change is -0.134108294909217
Root 15 : 25.285670777608080 Change is -0.000000019213890
Iteration 5 Dimension 98 NMult 96 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 0.452332554602272
Root 6 not converged, maximum delta is 0.452332554602145
Root 7 has converged.
Root 8 not converged, maximum delta is 0.012609961105949
Root 9 not converged, maximum delta is 0.012609961105927
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 : 7.969276504416816 Change is -0.000000000000145
Root 2 : 11.347291456210150 Change is -0.000000000000601
Root 3 : 12.537623569274700 Change is -0.000000000001443
Root 4 : 14.397877747393100 Change is -0.000000034263181
Root 5 : 15.954441401423340 Change is -0.000000000001764
Root 6 : 15.954441401428020 Change is 0.000000000001335
Root 7 : 16.373629957644620 Change is 0.000000000000021
Root 8 : 18.704710970432600 Change is -0.000000000000085
Root 9 : 18.704710970440810 Change is 0.000000000000097
Root 10 : 19.517620306850920 Change is -0.000000000000018
Root 11 : 23.770076531639590 Change is -0.000000000000236
Root 12 : 24.510543261387910 Change is -0.000000000000021
Root 13 : 24.510543261542280 Change is -0.000000000000042
Root 14 : 25.011583337679440 Change is -0.000075502558146
Root 15 : 25.285670777608050 Change is -0.000000000000027
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.017 Y2= 0.017 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= 1.008 Y2= 0.008 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= 3 X2= 1.001 Y2= 0.001 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= 1.003 Y2= 0.003 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= 5 X2= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.004 Y2= 0.004 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.009 Y2= 0.009 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= 1.001 Y2= 0.001 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=-5.55D-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= 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= 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 1.2965 1.6809 0.4673
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 1.1880 0.2024 0.0000 1.4523 0.6655
9 -0.2024 1.1880 0.0000 1.4523 0.6655
10 0.0000 0.0000 0.6155 0.3788 0.1811
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 -0.5377 0.2891 0.4622
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 -0.7264 -0.1238 0.0000 0.5430 0.5266
9 0.1238 -0.7264 0.0000 0.5430 0.5266
10 0.0000 0.0000 -0.4451 0.1981 0.1841
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 0.1053 -0.6177 0.0000
9 0.6177 0.1053 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 0.0000 0.0000 0.0000
15 0.0406 -0.2441 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 -0.9145 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7612 -0.7612 -0.6755 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 -0.6177 -0.1053
9 0.0000 0.0000 0.0000 0.0000 0.1053 -0.6177
10 0.0000 0.0000 -0.7569 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 0.3945 0.3945 -1.6893 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.1963 -0.1987
<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 -88.4341 88.4341 0.0000 0.0000
9 88.4341 -88.4341 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 -0.6971 0.6971 0.4648
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 -0.8630 -0.0251 0.0000 0.8880 0.5920
9 -0.0251 -0.8630 0.0000 0.8880 0.5920
10 0.0000 0.0000 -0.2739 0.2739 0.1826
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 7.9693 eV 155.58 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69111
1A -> 4A 0.17063
1B -> 2B 0.69111
1B -> 4B -0.17063
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.875532667910
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 11.3473 eV 109.26 nm f=0.4673 <S**2>=0.000
1A -> 2A 0.69963
1A -> 4A 0.11698
1B -> 2B 0.69963
1B -> 4B 0.11698
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.5376 eV 98.89 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70580
1B -> 3B 0.70580
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.3979 eV 86.11 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70677
1B -> 3B 0.70677
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.9544 eV 77.71 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.45584
1A -> 6A 0.54050
1B -> 6B -0.70037
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.9544 eV 77.71 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.54050
1A -> 6A -0.45584
1B -> 5B -0.70037
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 16.3736 eV 75.72 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.16695
1A -> 4A 0.68606
1B -> 2B -0.16695
1B -> 4B -0.68606
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.7047 eV 66.29 nm f=0.6655 <S**2>=0.000
1A -> 5A 0.48951
1A -> 6A 0.51079
1B -> 6B 0.70554
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.7047 eV 66.29 nm f=0.6655 <S**2>=0.000
1A -> 5A 0.51079
1A -> 6A -0.48951
1B -> 5B 0.70554
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 19.5176 eV 63.52 nm f=0.1811 <S**2>=0.000
1A -> 2A 0.12122
1A -> 4A -0.69864
1B -> 2B 0.12122
1B -> 4B -0.69864
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 23.7701 eV 52.16 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70609
1B -> 7B -0.70609
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 24.5105 eV 50.58 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.51439
1A -> 9A 0.48480
1B -> 8B -0.14812
1B -> 9B -0.69115
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 24.5105 eV 50.58 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.48480
1A -> 9A 0.51439
1B -> 8B -0.69115
1B -> 9B 0.14812
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 25.0116 eV 49.57 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70481
1B -> 7B -0.70481
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 25.2857 eV 49.03 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.70528
1B -> 8B 0.32236
1B -> 9B -0.62932
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:21:12 2021, MaxMem= 33554432 cpu: 12.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 9 1.795240
Leave Link 108 at Tue Jan 19 19:21:12 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 0.950000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.950000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 1111.2578400 1111.2578400
Leave Link 202 at Tue Jan 19 19:21:12 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 0.5570286406 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:21:13 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= 1.26D-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.
Leave Link 302 at Tue Jan 19 19:21:13 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:21:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:21:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.16112941912777
Leave Link 401 at Tue Jan 19 19:21:13 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=8160774.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.16109149026860
DIIS: error= 4.66D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16109149026860 IErMin= 1 ErrMin= 4.66D-03
ErrMax= 4.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-04 BMatP= 9.55D-04
IDIUse=3 WtCom= 9.53D-01 WtEn= 4.66D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.058 Goal= None Shift= 0.000
Gap= 2.058 Goal= None Shift= 0.000
GapD= 2.058 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.20D-04 MaxDP=1.70D-03 OVMax= 1.17D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16129702820132 Delta-E= -0.000205537933 Rises=F Damp=F
DIIS: error= 7.45D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16129702820132 IErMin= 2 ErrMin= 7.45D-04
ErrMax= 7.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 9.55D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.45D-03
Coeff-Com: 0.792D-01 0.921D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.786D-01 0.921D+00
Gap= 0.406 Goal= None Shift= 0.000
Gap= 0.406 Goal= None Shift= 0.000
RMSDP=2.27D-05 MaxDP=3.59D-04 DE=-2.06D-04 OVMax= 2.24D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.16130388354476 Delta-E= -0.000006855343 Rises=F Damp=F
DIIS: error= 7.69D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16130388354476 IErMin= 3 ErrMin= 7.69D-05
ErrMax= 7.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 1.54D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.705D-02 0.655D-01 0.942D+00
Coeff: -0.705D-02 0.655D-01 0.942D+00
Gap= 0.405 Goal= None Shift= 0.000
Gap= 0.405 Goal= None Shift= 0.000
RMSDP=2.13D-06 MaxDP=3.14D-05 DE=-6.86D-06 OVMax= 2.07D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.16130390805152 Delta-E= -0.000000024507 Rises=F Damp=F
DIIS: error= 1.11D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16130390805152 IErMin= 1 ErrMin= 1.11D-06
ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-11 BMatP= 9.74D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.405 Goal= None Shift= 0.000
Gap= 0.405 Goal= None Shift= 0.000
RMSDP=2.13D-06 MaxDP=3.14D-05 DE=-2.45D-08 OVMax= 1.06D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16130390805885 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 5.88D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16130390805885 IErMin= 2 ErrMin= 5.88D-08
ErrMax= 5.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 9.74D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.400D-01 0.104D+01
Coeff: -0.400D-01 0.104D+01
Gap= 0.405 Goal= None Shift= 0.000
Gap= 0.405 Goal= None Shift= 0.000
RMSDP=3.70D-09 MaxDP=9.01D-08 DE=-7.33D-12 OVMax= 1.94D-07
SCF Done: E(UB3LYP) = -1.16130390806 A.U. after 5 cycles
NFock= 5 Conv=0.37D-08 -V/T= 2.1825
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.820519481000D-01 PE=-3.243122555676D+00 EE= 5.427380588961D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:21:14 2021, MaxMem= 33554432 cpu: 0.7
(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 0.41976402D+02
**** Warning!!: The largest beta MO coefficient is 0.41976402D+02
Leave Link 801 at Tue Jan 19 19:21:14 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 12 was old state 13
New state 13 was old state 12
Excitation Energies [eV] at current iteration:
Root 1 : 7.317551877105269
Root 2 : 11.007754025897880
Root 3 : 12.378203641491220
Root 4 : 14.234266063326390
Root 5 : 15.701748119409010
Root 6 : 15.701748119420370
Root 7 : 15.945172436173880
Root 8 : 18.443552917440210
Root 9 : 18.443552917452820
Root 10 : 19.010129411786650
Root 11 : 23.229352755661580
Root 12 : 24.057642327768250
Root 13 : 24.057642411513290
Root 14 : 24.529820229446320
Root 15 : 24.867641073336200
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001283710972897
Root 2 not converged, maximum delta is 0.001997826688662
Root 3 not converged, maximum delta is 0.001120581197524
Root 4 not converged, maximum delta is 0.002165605133258
Root 5 not converged, maximum delta is 0.003085373548583
Root 6 not converged, maximum delta is 0.003085373548530
Root 7 not converged, maximum delta is 0.009181565386748
Root 8 not converged, maximum delta is 0.045410052474503
Root 9 not converged, maximum delta is 0.045410052474446
Root 10 not converged, maximum delta is 0.008088760874368
Root 11 not converged, maximum delta is 0.004345447275011
Root 12 not converged, maximum delta is 0.322684118827985
Root 13 not converged, maximum delta is 0.322679091243135
Root 14 not converged, maximum delta is 0.009077112487650
Root 15 not converged, maximum delta is 0.006197577096968
Excitation Energies [eV] at current iteration:
Root 1 : 7.316823363832874 Change is -0.000728513272395
Root 2 : 11.003007286082900 Change is -0.004746739814977
Root 3 : 12.377419362124770 Change is -0.000784279366450
Root 4 : 14.232497717962640 Change is -0.001768345363748
Root 5 : 15.701278650255390 Change is -0.000469469153613
Root 6 : 15.701278650266610 Change is -0.000469469153761
Root 7 : 15.906339484026390 Change is -0.038832952147490
Root 8 : 18.442667259277060 Change is -0.000885658163152
Root 9 : 18.442667259289130 Change is -0.000885658163692
Root 10 : 18.954861612661850 Change is -0.055267799124805
Root 11 : 23.213024835753720 Change is -0.016327919907858
Root 12 : 24.052276012129760 Change is -0.005366315638492
Root 13 : 24.052276013187050 Change is -0.005366398326240
Root 14 : 24.505558952513030 Change is -0.024261276933284
Root 15 : 24.858498246475700 Change is -0.009142826860498
Iteration 3 Dimension 90 NMult 60 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.231293210879754
Root 6 not converged, maximum delta is 0.231293210879263
Root 7 has converged.
Root 8 not converged, maximum delta is 0.110262054796963
Root 9 not converged, maximum delta is 0.110262054796560
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.385922993869471
Root 13 not converged, maximum delta is 0.385919585949814
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.316822819169456 Change is -0.000000544663418
Root 2 : 11.003004486142060 Change is -0.000002799940839
Root 3 : 12.377419190150990 Change is -0.000000171973778
Root 4 : 14.232497549289360 Change is -0.000000168673284
Root 5 : 15.701278489679560 Change is -0.000000160575836
Root 6 : 15.701278489687970 Change is -0.000000160578639
Root 7 : 15.906290910139010 Change is -0.000048573887384
Root 8 : 18.442666860563230 Change is -0.000000398713829
Root 9 : 18.442666860575550 Change is -0.000000398713575
Root 10 : 18.954779655583980 Change is -0.000081957077872
Root 11 : 23.213022822209440 Change is -0.000002013544282
Root 12 : 24.052273601417970 Change is -0.000002410711791
Root 13 : 24.052273602668790 Change is -0.000002410518252
Root 14 : 24.505555730828120 Change is -0.000003221684911
Root 15 : 24.858492840319340 Change is -0.000005406156361
Iteration 4 Dimension 94 NMult 90 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
DSYEVD-2 returned Info= 189 IAlg= 4 N= 94 NDim= 94 NE2= 258368 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.232927651714011
Root 6 not converged, maximum delta is 0.232927651713626
Root 7 has converged.
Root 8 not converged, maximum delta is 0.050484027213366
Root 9 not converged, maximum delta is 0.050484027213071
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.015615872403447
Root 13 not converged, maximum delta is 0.015613111830496
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.316822819169411 Change is -0.000000000000045
Root 2 : 11.003004486141840 Change is -0.000000000000218
Root 3 : 12.377419190150910 Change is -0.000000000000082
Root 4 : 14.232497549289270 Change is -0.000000000000088
Root 5 : 15.701278489614900 Change is -0.000000000064654
Root 6 : 15.701278489626100 Change is -0.000000000061872
Root 7 : 15.906290910138990 Change is -0.000000000000012
Root 8 : 18.442666859767840 Change is -0.000000000795393
Root 9 : 18.442666859780060 Change is -0.000000000795496
Root 10 : 18.954779655584030 Change is 0.000000000000051
Root 11 : 23.213022822209380 Change is -0.000000000000057
Root 12 : 24.052273600286340 Change is -0.000000001131627
Root 13 : 24.052273601208900 Change is -0.000000001459890
Root 14 : 24.505555730828070 Change is -0.000000000000045
Root 15 : 24.858491887157430 Change is -0.000000953161905
Iteration 5 Dimension 95 NMult 94 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
DSYEVD-2 returned Info= 191 IAlg= 4 N= 95 NDim= 95 NE2= 255648 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 not converged, maximum delta is 0.001911919901276
Root 9 not converged, maximum delta is 0.001911919901366
Root 10 has converged.
Root 11 has converged.
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.354946709509874
New state 13 was old state 12
Root 13 not converged, maximum delta is 0.354946800706376
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.316822819168782 Change is -0.000000000000628
Root 2 : 11.003004486141920 Change is 0.000000000000077
Root 3 : 12.377419190150990 Change is 0.000000000000082
Root 4 : 14.232497549289450 Change is 0.000000000000184
Root 5 : 15.701278489614910 Change is 0.000000000000012
Root 6 : 15.701278489626200 Change is 0.000000000000100
Root 7 : 15.906290910139020 Change is 0.000000000000024
Root 8 : 18.442666859767860 Change is 0.000000000000027
Root 9 : 18.442666859780140 Change is 0.000000000000079
Root 10 : 18.954779655584010 Change is -0.000000000000024
Root 11 : 23.213022822209400 Change is 0.000000000000018
Root 12 : 24.052273600272200 Change is -0.000000000936707
Root 13 : 24.052273600289870 Change is 0.000000000003532
Root 14 : 24.505555730828120 Change is 0.000000000000048
Root 15 : 24.858491880431070 Change is -0.000000006726365
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.021 Y2= 0.021 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= 1.009 Y2= 0.009 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= 1.001 Y2= 0.001 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= 1.003 Y2= 0.003 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.004 Y2= 0.004 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= 1.002 Y2= 0.002 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= 9 X2= 1.002 Y2= 0.002 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= 1.010 Y2= 0.010 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= 1.001 Y2= 0.001 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= 12 X2= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.3451 1.8093 0.4877
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 1.2067 0.1881 0.0000 1.4916 0.6739
9 -0.1881 1.2067 0.0000 1.4916 0.6739
10 0.0000 0.0000 0.5889 0.3468 0.1611
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 -0.5408 0.2925 0.4823
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 -0.7238 -0.1128 0.0000 0.5366 0.5278
9 0.1128 -0.7238 0.0000 0.5366 0.5278
10 0.0000 0.0000 -0.4142 0.1716 0.1642
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 0.1012 -0.6497 0.0000
9 0.6497 0.1012 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 0.0000 0.0000 0.0000
15 0.0449 -0.2704 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 -0.9709 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7744 -0.7744 -0.6841 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 -0.6497 -0.1012
9 0.0000 0.0000 0.0000 0.0000 0.1012 -0.6497
10 0.0000 0.0000 -0.7436 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 0.3905 0.3905 -1.7236 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.2105 -0.2012
<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 -86.4017 86.4017 0.0000 0.0000
9 86.4017 -86.4017 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 -0.7275 0.7275 0.4850
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 -0.8734 -0.0212 0.0000 0.8946 0.5964
9 -0.0212 -0.8734 0.0000 0.8946 0.5964
10 0.0000 0.0000 -0.2439 0.2439 0.1626
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 7.3168 eV 169.45 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69274
1A -> 4A 0.17044
1B -> 2B 0.69274
1B -> 4B -0.17044
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.892415605403
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 11.0030 eV 112.68 nm f=0.4877 <S**2>=0.000
1A -> 2A 0.69873
1A -> 4A 0.12579
1B -> 2B 0.69873
1B -> 4B 0.12579
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.3774 eV 100.17 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70586
1B -> 3B 0.70586
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.2325 eV 87.11 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70679
1B -> 3B 0.70679
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.7013 eV 78.96 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.67644
1A -> 6A -0.20601
1B -> 5B 0.26456
1B -> 6B -0.65575
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.7013 eV 78.96 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.20601
1A -> 6A 0.67644
1B -> 5B -0.65575
1B -> 6B -0.26456
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.9063 eV 77.95 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.16565
1A -> 4A 0.68654
1B -> 2B -0.16565
1B -> 4B -0.68654
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.4427 eV 67.23 nm f=0.6739 <S**2>=0.000
1A -> 5A 0.65687
1A -> 6A -0.26282
1B -> 5B -0.31944
1B -> 6B 0.63128
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.4427 eV 67.23 nm f=0.6739 <S**2>=0.000
1A -> 5A 0.26282
1A -> 6A 0.65687
1B -> 5B 0.63128
1B -> 6B 0.31944
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 18.9548 eV 65.41 nm f=0.1611 <S**2>=0.000
1A -> 2A 0.13098
1A -> 4A -0.69731
1B -> 2B 0.13098
1B -> 4B -0.69731
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 23.2130 eV 53.41 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70606
1B -> 7B -0.70606
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 24.0523 eV 51.55 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.17958
1A -> 9A 0.68366
1B -> 8B -0.21753
1B -> 9B -0.67255
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 24.0523 eV 51.55 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.68366
1A -> 9A 0.17958
1B -> 8B -0.67255
1B -> 9B 0.21753
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 24.5056 eV 50.59 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70506
1B -> 7B -0.70506
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 24.8585 eV 49.88 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.35739
1A -> 9A -0.61011
1B -> 9B -0.70652
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:21:27 2021, MaxMem= 33554432 cpu: 11.8
(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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:21:27 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= 1.71D-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 Jan 19 19:21:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:21:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.15211954595764
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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=8160774.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.15320738748471
DIIS: error= 4.31D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15320738748471 IErMin= 1 ErrMin= 4.31D-03
ErrMax= 4.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-04 BMatP= 7.92D-04
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.31D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.958 Goal= None Shift= 0.000
Gap= 1.958 Goal= None Shift= 0.000
GapD= 1.958 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.16D-04 MaxDP=1.73D-03 OVMax= 1.10D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.15338525863908 Delta-E= -0.000177871154 Rises=F Damp=F
DIIS: error= 6.52D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15338525863908 IErMin= 2 ErrMin= 6.52D-04
ErrMax= 6.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 7.92D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.52D-03
Coeff-Com: 0.770D-01 0.923D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.765D-01 0.923D+00
Gap= 0.388 Goal= None Shift= 0.000
Gap= 0.388 Goal= None Shift= 0.000
RMSDP=2.14D-05 MaxDP=3.50D-04 DE=-1.78D-04 OVMax= 2.04D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.15339084050521 Delta-E= -0.000005581866 Rises=F Damp=F
DIIS: error= 6.72D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15339084050521 IErMin= 3 ErrMin= 6.72D-05
ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 1.21D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.676D-02 0.638D-01 0.943D+00
Coeff: -0.676D-02 0.638D-01 0.943D+00
Gap= 0.387 Goal= None Shift= 0.000
Gap= 0.387 Goal= None Shift= 0.000
RMSDP=1.93D-06 MaxDP=3.00D-05 DE=-5.58D-06 OVMax= 1.84D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.15339086770647 Delta-E= -0.000000027201 Rises=F Damp=F
DIIS: error= 1.52D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15339086770647 IErMin= 1 ErrMin= 1.52D-06
ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-11 BMatP= 9.64D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.387 Goal= None Shift= 0.000
Gap= 0.387 Goal= None Shift= 0.000
RMSDP=1.93D-06 MaxDP=3.00D-05 DE=-2.72D-08 OVMax= 1.01D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.15339086771300 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 5.41D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15339086771300 IErMin= 2 ErrMin= 5.41D-08
ErrMax= 5.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-13 BMatP= 9.64D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.334D-01 0.103D+01
Coeff: -0.334D-01 0.103D+01
Gap= 0.387 Goal= None Shift= 0.000
Gap= 0.387 Goal= None Shift= 0.000
RMSDP=4.46D-09 MaxDP=1.09D-07 DE=-6.53D-12 OVMax= 1.61D-07
SCF Done: E(UB3LYP) = -1.15339086771 A.U. after 5 cycles
NFock= 5 Conv=0.45D-08 -V/T= 2.2094
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.536909221813D-01 PE=-3.164963945181D+00 EE= 5.287049466972D-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 0.33674602D+02
**** Warning!!: The largest beta MO coefficient is 0.33674602D+02
Leave Link 801 at Tue Jan 19 19:21:28 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 6.679026366465602
Root 2 : 10.672776799387420
Root 3 : 12.231618363680490
Root 4 : 14.080178422396680
Root 5 : 15.469748974343780
Root 6 : 15.469748974348440
Root 7 : 15.509298684322710
Root 8 : 18.198273523457370
Root 9 : 18.198273523463180
Root 10 : 18.464543875272040
Root 11 : 22.680057262058920
Root 12 : 23.611853316479500
Root 13 : 23.611860225395300
Root 14 : 24.033088847597260
Root 15 : 24.450051271400960
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001914085946154
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002090637089526
Root 5 not converged, maximum delta is 0.103695530238765
Root 6 not converged, maximum delta is 0.103695530238746
Root 7 not converged, maximum delta is 0.008019646342758
Root 8 not converged, maximum delta is 0.396821771852630
Root 9 not converged, maximum delta is 0.396821771852592
Root 10 not converged, maximum delta is 0.007754867862558
Root 11 not converged, maximum delta is 0.004018250710843
Root 12 not converged, maximum delta is 0.137748264408345
Root 13 not converged, maximum delta is 0.137685726760698
Root 14 not converged, maximum delta is 0.007995756229773
Root 15 not converged, maximum delta is 0.004929416322834
Excitation Energies [eV] at current iteration:
Root 1 : 6.678615160822590 Change is -0.000411205643013
Root 2 : 10.669500935598370 Change is -0.003275863789045
Root 3 : 12.231187166853950 Change is -0.000431196826546
Root 4 : 14.079227330990690 Change is -0.000951091405990
Root 5 : 15.469274559913350 Change is -0.000474414430432
Root 6 : 15.469274559917580 Change is -0.000474414430855
Root 7 : 15.482167635801930 Change is -0.027131048520771
Root 8 : 18.197391852226670 Change is -0.000881671230702
Root 9 : 18.197391852228890 Change is -0.000881671234298
Root 10 : 18.424862111501070 Change is -0.039681763770975
Root 11 : 22.669774772087930 Change is -0.010282489970988
Root 12 : 23.607948216768580 Change is -0.003905099710921
Root 13 : 23.607948333942800 Change is -0.003911891452495
Root 14 : 24.017701629172080 Change is -0.015387218425173
Root 15 : 24.444284229468110 Change is -0.005767041932842
Iteration 3 Dimension 86 NMult 60 NNew 26
CISAX will form 26 AO SS matrices at one time.
NMat= 26 NSing= 26 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.372555591749979
Root 6 not converged, maximum delta is 0.372555591750604
Root 7 has converged.
Root 8 not converged, maximum delta is 0.112801923425271
Root 9 not converged, maximum delta is 0.112801923424648
Root 10 not converged, maximum delta is 0.001273310169971
Root 11 has converged.
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.349387546994050
New state 13 was old state 12
Root 13 not converged, maximum delta is 0.349395591091547
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.678614865344435 Change is -0.000000295478154
Root 2 : 10.669500165078300 Change is -0.000000770520071
Root 3 : 12.231187008541080 Change is -0.000000158312868
Root 4 : 14.079227208952170 Change is -0.000000122038526
Root 5 : 15.469274310177010 Change is -0.000000249736336
Root 6 : 15.469274310177310 Change is -0.000000249740269
Root 7 : 15.482133008265590 Change is -0.000034627536347
Root 8 : 18.197391045206050 Change is -0.000000807020620
Root 9 : 18.197391045206530 Change is -0.000000807022354
Root 10 : 18.424795177513030 Change is -0.000066933988035
Root 11 : 22.669772616476950 Change is -0.000002155610976
Root 12 : 23.607946394874100 Change is -0.000001939068704
Root 13 : 23.607946422187390 Change is -0.000001794581183
Root 14 : 24.017697539546490 Change is -0.000004089625590
Root 15 : 24.444281127411870 Change is -0.000003102056247
Iteration 4 Dimension 93 NMult 86 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 0.087970423798009
Root 6 not converged, maximum delta is 0.087970423797976
Root 7 has converged.
Root 8 not converged, maximum delta is 0.119979777566547
Root 9 not converged, maximum delta is 0.119979777566536
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.064029717088569
Root 13 not converged, maximum delta is 0.064031495608397
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.678614865344731 Change is 0.000000000000295
Root 2 : 10.669500165027780 Change is -0.000000000050521
Root 3 : 12.231187008540890 Change is -0.000000000000187
Root 4 : 14.079227208951970 Change is -0.000000000000196
Root 5 : 15.469274309484850 Change is -0.000000000692164
Root 6 : 15.469274309485170 Change is -0.000000000692142
Root 7 : 15.482133008265550 Change is -0.000000000000042
Root 8 : 18.197391043838910 Change is -0.000000001367137
Root 9 : 18.197391043846620 Change is -0.000000001359911
Root 10 : 18.424795175546110 Change is -0.000000001966919
Root 11 : 22.669772616477060 Change is 0.000000000000109
Root 12 : 23.607946392980950 Change is -0.000000001893154
Root 13 : 23.607946393329220 Change is -0.000000028858178
Root 14 : 24.017697539546410 Change is -0.000000000000082
Root 15 : 24.444280292079720 Change is -0.000000835332141
Iteration 5 Dimension 94 NMult 93 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.
New state 5 was old state 6
Root 5 not converged, maximum delta is 0.328716220599633
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.328716220599648
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.387875471239203
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.387875471238096
Root 10 has converged.
Root 11 has converged.
Root 12 not converged, maximum delta is 0.162939500825082
Root 13 not converged, maximum delta is 0.162939675757197
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.678614865344878 Change is 0.000000000000148
Root 2 : 10.669500165027820 Change is 0.000000000000038
Root 3 : 12.231187008541220 Change is 0.000000000000329
Root 4 : 14.079227208952140 Change is 0.000000000000169
Root 5 : 15.469274309483830 Change is -0.000000000001344
Root 6 : 15.469274309487730 Change is 0.000000000002885
Root 7 : 15.482133008265550 Change is 0.000000000000009
Root 8 : 18.197391043843370 Change is -0.000000000003248
Root 9 : 18.197391043847340 Change is 0.000000000008432
Root 10 : 18.424795175546090 Change is -0.000000000000018
Root 11 : 22.669772616476980 Change is -0.000000000000082
Root 12 : 23.607946392974000 Change is -0.000000000006945
Root 13 : 23.607946393029760 Change is -0.000000000299458
Root 14 : 24.017697539546380 Change is -0.000000000000027
Root 15 : 24.444280288594770 Change is -0.000000003484956
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.027 Y2= 0.027 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= 1.012 Y2= 0.012 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= 1.001 Y2= 0.001 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= 1.003 Y2= 0.003 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= 5 X2= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.004 Y2= 0.004 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.011 Y2= 0.011 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.3925 1.9390 0.5068
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 1.1935 0.3233 0.0000 1.5290 0.6817
9 -0.3233 1.1935 0.0000 1.5290 0.6817
10 0.0000 0.0000 0.5589 0.3124 0.1410
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 -0.5429 0.2947 0.5010
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 -0.7027 -0.1903 0.0000 0.5301 0.5284
9 0.1903 -0.7027 0.0000 0.5301 0.5284
10 0.0000 0.0000 -0.3828 0.1466 0.1443
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 0.1798 -0.6640 0.0000
9 0.6640 0.1798 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 0.0000 0.0000 0.0000
15 0.0495 -0.2976 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 -1.0258 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7871 -0.7871 -0.6916 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 -0.6640 -0.1798
9 0.0000 0.0000 0.0000 0.0000 0.1798 -0.6640
10 0.0000 0.0000 -0.7234 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 0.3847 0.3847 -1.7580 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.2241 -0.2035
<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 -151.7886 151.7886 0.0000 0.0000
9 151.7886 -151.7886 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 -0.7559 0.7559 0.5039
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 -0.8387 -0.0615 0.0000 0.9003 0.6002
9 -0.0615 -0.8387 0.0000 0.9003 0.6002
10 0.0000 0.0000 -0.2140 0.2140 0.1426
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 6.6786 eV 185.64 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69510
1A -> 4A 0.16900
1B -> 2B 0.69510
1B -> 4B -0.16900
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.907956276823
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 10.6695 eV 116.20 nm f=0.5068 <S**2>=0.000
1A -> 2A 0.69806
1A -> 4A 0.13349
1B -> 2B 0.69806
1B -> 4B 0.13349
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.2312 eV 101.37 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: 1.000-?Sym 14.0792 eV 88.06 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70680
1B -> 3B 0.70680
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.4693 eV 80.15 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.37259
1A -> 6A 0.60104
1B -> 5B -0.29260
1B -> 6B -0.64378
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.4693 eV 80.15 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.60104
1A -> 6A -0.37259
1B -> 5B -0.64378
1B -> 6B 0.29260
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.4821 eV 80.08 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.16293
1A -> 4A 0.68734
1B -> 2B -0.16293
1B -> 4B -0.68734
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.1974 eV 68.13 nm f=0.6817 <S**2>=0.000
1A -> 5A 0.57604
1A -> 6A 0.41079
1B -> 5B 0.51873
1B -> 6B 0.48114
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.1974 eV 68.13 nm f=0.6817 <S**2>=0.000
1A -> 5A 0.41079
1A -> 6A -0.57604
1B -> 5B 0.48114
1B -> 6B -0.51873
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 18.4248 eV 67.29 nm f=0.1410 <S**2>=0.000
1A -> 2A 0.13973
1A -> 4A -0.69606
1B -> 2B 0.13973
1B -> 4B -0.69606
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 22.6698 eV 54.69 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70603
1B -> 7B -0.70603
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 23.6079 eV 52.52 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.40744
1A -> 9A 0.57761
1B -> 8B -0.70680
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 23.6079 eV 52.52 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.57761
1A -> 9A 0.40744
1B -> 9B -0.70680
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 24.0177 eV 51.62 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70526
1B -> 7B -0.70526
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 24.4443 eV 50.72 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.66700
1A -> 9A -0.23469
1B -> 8B 0.18404
1B -> 9B -0.68271
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:21:41 2021, MaxMem= 33554432 cpu: 12.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 11 1.984212
Leave Link 108 at Tue Jan 19 19:21:41 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 1.050000( 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 Jan 19 19:21:41 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 0.5039782939 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:21:41 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= 2.24D-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 Jan 19 19:21:42 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:21:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:21:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.14284915564143
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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=8160774.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.14477522173389
DIIS: error= 4.00D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14477522173389 IErMin= 1 ErrMin= 4.00D-03
ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-04 BMatP= 6.61D-04
IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.869 Goal= None Shift= 0.000
Gap= 1.869 Goal= None Shift= 0.000
GapD= 1.869 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.12D-04 MaxDP=1.75D-03 OVMax= 1.04D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.14492945177559 Delta-E= -0.000154230042 Rises=F Damp=F
DIIS: error= 5.70D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.14492945177559 IErMin= 2 ErrMin= 5.70D-04
ErrMax= 5.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-06 BMatP= 6.61D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.70D-03
Coeff-Com: 0.746D-01 0.925D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.742D-01 0.926D+00
Gap= 0.370 Goal= None Shift= 0.000
Gap= 0.370 Goal= None Shift= 0.000
RMSDP=2.01D-05 MaxDP=3.41D-04 DE=-1.54D-04 OVMax= 1.86D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.14493399192769 Delta-E= -0.000004540152 Rises=F Damp=F
DIIS: error= 5.90D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.14493399192769 IErMin= 3 ErrMin= 5.90D-05
ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 9.50D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.646D-02 0.625D-01 0.944D+00
Coeff: -0.646D-02 0.625D-01 0.944D+00
Gap= 0.370 Goal= None Shift= 0.000
Gap= 0.370 Goal= None Shift= 0.000
RMSDP=1.76D-06 MaxDP=2.86D-05 DE=-4.54D-06 OVMax= 1.64D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.14493374988144 Delta-E= 0.000000242046 Rises=F Damp=F
DIIS: error= 1.00D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14493374988144 IErMin= 1 ErrMin= 1.00D-06
ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-11 BMatP= 5.61D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.370 Goal= None Shift= 0.000
Gap= 0.370 Goal= None Shift= 0.000
RMSDP=1.76D-06 MaxDP=2.86D-05 DE= 2.42D-07 OVMax= 1.17D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.14493374988810 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 6.27D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.14493374988810 IErMin= 2 ErrMin= 6.27D-08
ErrMax= 6.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 5.61D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.313D-01 0.103D+01
Coeff: -0.313D-01 0.103D+01
Gap= 0.370 Goal= None Shift= 0.000
Gap= 0.370 Goal= None Shift= 0.000
RMSDP=5.77D-09 MaxDP=1.18D-07 DE=-6.65D-12 OVMax= 2.11D-07
SCF Done: E(UB3LYP) = -1.14493374989 A.U. after 5 cycles
NFock= 5 Conv=0.58D-08 -V/T= 2.2332
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.284404570693D-01 PE=-3.092690299152D+00 EE= 5.153377982999D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:21:43 2021, MaxMem= 33554432 cpu: 0.7
(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 0.28242083D+02
**** Warning!!: The largest beta MO coefficient is 0.28242083D+02
Leave Link 801 at Tue Jan 19 19:21:43 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 5 was old state 7
New state 6 was old state 5
New state 7 was old state 6
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 : 6.056683229475581
Root 2 : 10.348307225658870
Root 3 : 12.098360944848430
Root 4 : 13.938129558962590
Root 5 : 15.115524972064110
Root 6 : 15.257411463912280
Root 7 : 15.257411463923520
Root 8 : 17.954028413580990
Root 9 : 17.968785709061780
Root 10 : 17.968785709075840
Root 11 : 22.152959944429420
Root 12 : 23.181290337708720
Root 13 : 23.181291003386990
Root 14 : 23.564379579422770
Root 15 : 24.047611888682360
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001790733148811
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001711469529878
Root 5 not converged, maximum delta is 0.006933068666702
Root 6 not converged, maximum delta is 0.259421926968593
Root 7 not converged, maximum delta is 0.259421926968512
Root 8 not converged, maximum delta is 0.006795385154431
Root 9 not converged, maximum delta is 0.001868826271017
Root 10 not converged, maximum delta is 0.001868826271001
Root 11 not converged, maximum delta is 0.003283508328625
Root 12 not converged, maximum delta is 0.253133952644369
Root 13 not converged, maximum delta is 0.253225750698713
Root 14 not converged, maximum delta is 0.007251608429215
Root 15 not converged, maximum delta is 0.004424156250605
Excitation Energies [eV] at current iteration:
Root 1 : 6.056331180307057 Change is -0.000352049168524
Root 2 : 10.346076717929040 Change is -0.002230507729832
Root 3 : 12.097927115586510 Change is -0.000433829261914
Root 4 : 13.937331531162250 Change is -0.000798027800338
Root 5 : 15.097197696660720 Change is -0.018327275403385
Root 6 : 15.257045571814050 Change is -0.000365892098232
Root 7 : 15.257045571822360 Change is -0.000365892101156
Root 8 : 17.928145336012850 Change is -0.025883077568146
Root 9 : 17.967933727473350 Change is -0.000851981588434
Root 10 : 17.967933727487280 Change is -0.000851981588567
Root 11 : 22.146056266412440 Change is -0.006903678016983
Root 12 : 23.178414111807740 Change is -0.002876225900976
Root 13 : 23.178414173520150 Change is -0.002876829866845
Root 14 : 23.554119965873440 Change is -0.010259613549332
Root 15 : 24.043955167325710 Change is -0.003656721356660
Iteration 3 Dimension 86 NMult 60 NNew 26
CISAX will form 26 AO SS matrices at one time.
NMat= 26 NSing= 26 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.203726672968218
Root 7 not converged, maximum delta is 0.203726672968376
Root 8 has converged.
Root 9 not converged, maximum delta is 0.038496872890453
Root 10 not converged, maximum delta is 0.038496872890514
Root 11 has converged.
Root 12 not converged, maximum delta is 0.058968458512726
Root 13 not converged, maximum delta is 0.058956679247233
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.056330954990846 Change is -0.000000225316210
Root 2 : 10.346076327255610 Change is -0.000000390673437
Root 3 : 12.097926952856440 Change is -0.000000162730072
Root 4 : 13.937331233197020 Change is -0.000000297965231
Root 5 : 15.097178995112030 Change is -0.000018701548696
Root 6 : 15.257045091937600 Change is -0.000000479876447
Root 7 : 15.257045091940740 Change is -0.000000479881619
Root 8 : 17.928109312253320 Change is -0.000036023759526
Root 9 : 17.967932823451830 Change is -0.000000904021517
Root 10 : 17.967932823465660 Change is -0.000000904021614
Root 11 : 22.146055904343360 Change is -0.000000362069078
Root 12 : 23.178412497927400 Change is -0.000001613880335
Root 13 : 23.178412511514250 Change is -0.000001662005894
Root 14 : 23.554118436564580 Change is -0.000001529308856
Root 15 : 24.043952225371130 Change is -0.000002941954572
Iteration 4 Dimension 90 NMult 86 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 0.271526156634109
Root 7 not converged, maximum delta is 0.271526156635003
Root 8 has converged.
Root 9 not converged, maximum delta is 0.043296691934823
Root 10 not converged, maximum delta is 0.043296691934103
Root 11 has converged.
Root 12 not converged, maximum delta is 0.078590176783173
Root 13 not converged, maximum delta is 0.078585566755993
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.056330954990860 Change is 0.000000000000014
Root 2 : 10.346076327255670 Change is 0.000000000000063
Root 3 : 12.097926952856320 Change is -0.000000000000122
Root 4 : 13.937331233197100 Change is 0.000000000000079
Root 5 : 15.097178995112020 Change is -0.000000000000006
Root 6 : 15.257045091743740 Change is -0.000000000193859
Root 7 : 15.257045091753580 Change is -0.000000000187161
Root 8 : 17.928109312253340 Change is 0.000000000000018
Root 9 : 17.967932823020260 Change is -0.000000000431578
Root 10 : 17.967932823034430 Change is -0.000000000431231
Root 11 : 22.146055904343290 Change is -0.000000000000076
Root 12 : 23.178412496369620 Change is -0.000000001557785
Root 13 : 23.178412497251970 Change is -0.000000014262283
Root 14 : 23.554118436564630 Change is 0.000000000000042
Root 15 : 24.043951987819170 Change is -0.000000237551969
Iteration 5 Dimension 91 NMult 90 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 not converged, maximum delta is 0.009640704605571
Root 7 not converged, maximum delta is 0.009640704604811
Root 8 has converged.
Root 9 not converged, maximum delta is 0.005034410876619
Root 10 not converged, maximum delta is 0.005034410875841
Root 11 has converged.
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.368624683051882
New state 13 was old state 12
Root 13 not converged, maximum delta is 0.368623932211826
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.056330954990996 Change is 0.000000000000136
Root 2 : 10.346076327255670 Change is 0.000000000000000
Root 3 : 12.097926952856640 Change is 0.000000000000320
Root 4 : 13.937331233197050 Change is -0.000000000000048
Root 5 : 15.097178995111990 Change is -0.000000000000027
Root 6 : 15.257045091743720 Change is -0.000000000000018
Root 7 : 15.257045091753440 Change is -0.000000000000142
Root 8 : 17.928109312253380 Change is 0.000000000000045
Root 9 : 17.967932823020310 Change is 0.000000000000054
Root 10 : 17.967932823034150 Change is -0.000000000000287
Root 11 : 22.146055904343290 Change is 0.000000000000000
Root 12 : 23.178412496252580 Change is -0.000000000999391
Root 13 : 23.178412496415740 Change is 0.000000000046120
Root 14 : 23.554118436564650 Change is 0.000000000000024
Root 15 : 24.043951987650640 Change is -0.000000000168524
Iteration 6 Dimension 92 NMult 91 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 not converged, maximum delta is 0.329742665195880
Root 7 not converged, maximum delta is 0.329742665195784
Root 8 has converged.
Root 9 not converged, maximum delta is 0.383928663348176
Root 10 not converged, maximum delta is 0.383928663348092
Root 11 has converged.
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.007796267329907
New state 13 was old state 12
Root 13 not converged, maximum delta is 0.007796268581444
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.056330954990249 Change is -0.000000000000747
Root 2 : 10.346076327255600 Change is -0.000000000000071
Root 3 : 12.097926952856440 Change is -0.000000000000204
Root 4 : 13.937331233197110 Change is 0.000000000000060
Root 5 : 15.097178995112670 Change is 0.000000000000680
Root 6 : 15.257045091743650 Change is -0.000000000000076
Root 7 : 15.257045091753540 Change is 0.000000000000103
Root 8 : 17.928109312253370 Change is -0.000000000000015
Root 9 : 17.967932823024420 Change is 0.000000000004115
Root 10 : 17.967932823030050 Change is -0.000000000004097
Root 11 : 22.146055904343340 Change is 0.000000000000054
Root 12 : 23.178412496089510 Change is -0.000000000326227
Root 13 : 23.178412496252580 Change is -0.000000000000003
Root 14 : 23.554118436564620 Change is -0.000000000000030
Root 15 : 24.043951986707920 Change is -0.000000000942722
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.034 Y2= 0.034 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= 1.014 Y2= 0.014 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= 1.001 Y2= 0.001 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= 1.003 Y2= 0.003 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= 1.004 Y2= 0.004 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.012 Y2= 0.012 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= 9 X2= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.4383 2.0688 0.5244
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 0.5258 0.2765 0.1214
9 -0.8866 0.8824 0.0000 1.5646 0.6888
10 0.8824 0.8866 0.0000 1.5646 0.6888
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 -0.5437 0.2956 0.5183
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 -0.3512 0.1233 0.1248
9 0.5128 -0.5104 0.0000 0.5235 0.5285
10 -0.5104 -0.5128 0.0000 0.5235 0.5285
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 0.5064 0.5088 0.0000
10 0.5088 -0.5064 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 0.0542 -0.3257 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 -1.0788 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7994 -0.7994 -0.6983 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 -0.6968 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.5088 -0.5064
10 0.0000 0.0000 0.0000 0.0000 -0.5064 -0.5088
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 0.3772 0.3772 -1.7926 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.2372 -0.2058
<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
9 317.4706 -317.4706 0.0000 0.0000
10 -317.4706 317.4706 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 -0.7820 0.7820 0.5213
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 -0.1847 0.1847 0.1231
9 -0.4547 -0.4503 0.0000 0.9050 0.6033
10 -0.4503 -0.4547 0.0000 0.9050 0.6033
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 6.0563 eV 204.72 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69824
1A -> 4A 0.16669
1B -> 2B 0.69824
1B -> 4B -0.16669
1A <- 2A -0.10979
1B <- 2B 0.10979
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.922367672909
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 10.3461 eV 119.84 nm f=0.5244 <S**2>=0.000
1A -> 2A 0.69770
1A -> 4A 0.13992
1B -> 2B 0.69770
1B -> 4B 0.13992
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.0979 eV 102.48 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70595
1B -> 3B 0.70595
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.9373 eV 88.96 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70681
1B -> 3B 0.70681
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.0972 eV 82.12 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.15912
1A -> 4A 0.68837
1B -> 2B -0.15912
1B -> 4B -0.68837
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.2570 eV 81.26 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.44650
1A -> 6A 0.54843
1B -> 5B 0.20171
1B -> 6B -0.67783
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.2570 eV 81.26 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.54843
1A -> 6A -0.44650
1B -> 5B -0.67783
1B -> 6B -0.20171
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 17.9281 eV 69.16 nm f=0.1214 <S**2>=0.000
1A -> 2A 0.14731
1A -> 4A -0.69495
1B -> 2B 0.14731
1B -> 4B -0.69495
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.9679 eV 69.00 nm f=0.6888 <S**2>=0.000
1A -> 5A 0.13067
1A -> 6A -0.69536
1B -> 5B 0.64818
1B -> 6B -0.28365
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.9679 eV 69.00 nm f=0.6888 <S**2>=0.000
1A -> 5A 0.69536
1A -> 6A 0.13067
1B -> 5B 0.28365
1B -> 6B 0.64818
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 22.1461 eV 55.98 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70599
1B -> 7B -0.70599
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 23.1784 eV 53.49 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.26495
1A -> 9A 0.65533
1B -> 8B 0.20768
1B -> 9B -0.67567
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 23.1784 eV 53.49 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.65533
1A -> 9A 0.26495
1B -> 8B -0.67567
1B -> 9B -0.20768
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 23.5541 eV 52.64 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70541
1B -> 7B -0.70541
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 24.0440 eV 51.57 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.65331
1A -> 9A -0.27048
1B -> 8B -0.67413
1B -> 9B -0.21336
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:21:55 2021, MaxMem= 33554432 cpu: 11.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 12 2.078699
Leave Link 108 at Tue Jan 19 19:21:55 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 1.100000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.100000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 828.8514054 828.8514054
Leave Link 202 at Tue Jan 19 19:21:55 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 0.4810701896 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:21:56 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= 2.84D-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.
Leave Link 302 at Tue Jan 19 19:21:56 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:21:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:21:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.13348284168315
Leave Link 401 at Tue Jan 19 19:21:56 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=8160774.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.13600363357953
DIIS: error= 3.72D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13600363357953 IErMin= 1 ErrMin= 3.72D-03
ErrMax= 3.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-04 BMatP= 5.53D-04
IDIUse=3 WtCom= 9.63D-01 WtEn= 3.72D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.789 Goal= None Shift= 0.000
Gap= 1.789 Goal= None Shift= 0.000
GapD= 1.789 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.07D-04 MaxDP=1.76D-03 OVMax= 9.72D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.13613763135424 Delta-E= -0.000133997775 Rises=F Damp=F
DIIS: error= 4.99D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.13613763135424 IErMin= 2 ErrMin= 4.99D-04
ErrMax= 4.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-06 BMatP= 5.53D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03
Coeff-Com: 0.721D-01 0.928D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.718D-01 0.928D+00
Gap= 0.353 Goal= None Shift= 0.000
Gap= 0.353 Goal= None Shift= 0.000
RMSDP=1.89D-05 MaxDP=3.30D-04 DE=-1.34D-04 OVMax= 1.69D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.13614132402310 Delta-E= -0.000003692669 Rises=F Damp=F
DIIS: error= 5.18D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.13614132402310 IErMin= 3 ErrMin= 5.18D-05
ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-08 BMatP= 7.49D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.618D-02 0.611D-01 0.945D+00
Coeff: -0.618D-02 0.611D-01 0.945D+00
Gap= 0.353 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 2626 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV.
Gap= 0.353 Goal= None Shift= 0.000
RMSDP=1.60D-06 MaxDP=2.71D-05 DE=-3.69D-06 OVMax= 1.46D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.13614137410146 Delta-E= -0.000000050078 Rises=F Damp=F
DIIS: error= 1.66D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13614137410146 IErMin= 1 ErrMin= 1.66D-06
ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-11 BMatP= 9.65D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.353 Goal= None Shift= 0.000
Gap= 0.353 Goal= None Shift= 0.000
RMSDP=1.60D-06 MaxDP=2.71D-05 DE=-5.01D-08 OVMax= 1.05D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.13614137410782 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 5.47D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.13614137410782 IErMin= 2 ErrMin= 5.47D-08
ErrMax= 5.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 9.65D-11
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= 0.353 Goal= None Shift= 0.000
Gap= 0.353 Goal= None Shift= 0.000
RMSDP=5.19D-09 MaxDP=1.31D-07 DE=-6.36D-12 OVMax= 1.67D-07
SCF Done: E(UB3LYP) = -1.13614137411 A.U. after 5 cycles
NFock= 5 Conv=0.52D-08 -V/T= 2.2540
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.059811153495D-01 PE=-3.025782413307D+00 EE= 5.025897342224D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:21:57 2021, MaxMem= 33554432 cpu: 0.8
(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 0.24647959D+02
**** Warning!!: The largest beta MO coefficient is 0.24647959D+02
Leave Link 801 at Tue Jan 19 19:21:57 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 5.450916957570275
Root 2 : 10.033418207166200
Root 3 : 11.977029448828660
Root 4 : 13.806740182892250
Root 5 : 14.759112976048290
Root 6 : 15.063782134168360
Root 7 : 15.063782134178700
Root 8 : 17.480234415255990
Root 9 : 17.754355601203720
Root 10 : 17.754355601215850
Root 11 : 21.646639948332100
Root 12 : 22.766528564265680
Root 13 : 22.766529426928170
Root 14 : 23.121130020562890
Root 15 : 23.660885605389020
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001363196584664
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001399707445740
Root 5 not converged, maximum delta is 0.005509346652207
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.005697316238703
Root 9 not converged, maximum delta is 0.001893533681822
Root 10 not converged, maximum delta is 0.001893533681913
Root 11 not converged, maximum delta is 0.002501744846928
Root 12 not converged, maximum delta is 0.499872476288490
Root 13 not converged, maximum delta is 0.499882538381607
Root 14 not converged, maximum delta is 0.005984771112498
Root 15 not converged, maximum delta is 0.003934228892124
Excitation Energies [eV] at current iteration:
Root 1 : 5.450620596432181 Change is -0.000296361138094
Root 2 : 10.032128539657630 Change is -0.001289667508576
Root 3 : 11.976590671295300 Change is -0.000438777533359
Root 4 : 13.805939714060880 Change is -0.000800468831368
Root 5 : 14.747201055470400 Change is -0.011911920577887
Root 6 : 15.063484644827310 Change is -0.000297489341049
Root 7 : 15.063484644837460 Change is -0.000297489341233
Root 8 : 17.464011188561310 Change is -0.016223226694684
Root 9 : 17.753672909684010 Change is -0.000682691519704
Root 10 : 17.753672909695950 Change is -0.000682691519903
Root 11 : 21.640805382720530 Change is -0.005834565611571
Root 12 : 22.764570544721520 Change is -0.001958019544157
Root 13 : 22.764570598372810 Change is -0.001958828555364
Root 14 : 23.112750161177300 Change is -0.008379859385586
Root 15 : 23.658515754740440 Change is -0.002369850648582
Iteration 3 Dimension 82 NMult 60 NNew 22
CISAX will form 22 AO SS matrices at one time.
NMat= 22 NSing= 22 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.023008429277306
Root 7 not converged, maximum delta is 0.023008429277358
Root 8 has converged.
Root 9 not converged, maximum delta is 0.131099331459338
Root 10 not converged, maximum delta is 0.131099331459218
Root 11 has converged.
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.119926715590159
New state 13 was old state 12
Root 13 not converged, maximum delta is 0.119925895365035
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.450620494008717 Change is -0.000000102423464
Root 2 : 10.032128392792040 Change is -0.000000146865587
Root 3 : 11.976590414409510 Change is -0.000000256885791
Root 4 : 13.805939458791130 Change is -0.000000255269753
Root 5 : 14.747191536460050 Change is -0.000009519010348
Root 6 : 15.063484335770800 Change is -0.000000309056511
Root 7 : 15.063484335780550 Change is -0.000000309056916
Root 8 : 17.463991589700230 Change is -0.000019598861074
Root 9 : 17.753671567538500 Change is -0.000001342145510
Root 10 : 17.753671567549050 Change is -0.000001342146899
Root 11 : 21.640804208929790 Change is -0.000001173790746
Root 12 : 22.764568974754570 Change is -0.000001623618242
Root 13 : 22.764568982181890 Change is -0.000001562539632
Root 14 : 23.112748333147110 Change is -0.000001828030198
Root 15 : 23.658514569495260 Change is -0.000001185245171
Iteration 4 Dimension 92 NMult 82 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 0.020155381083146
Root 7 not converged, maximum delta is 0.020155381082730
Root 8 has converged.
Root 9 not converged, maximum delta is 0.374308423421897
Root 10 not converged, maximum delta is 0.374308423420800
Root 11 has converged.
Root 12 not converged, maximum delta is 0.023700005159466
Root 13 not converged, maximum delta is 0.023697840123411
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.450620494007148 Change is -0.000000000001569
Root 2 : 10.032128392792090 Change is 0.000000000000050
Root 3 : 11.976590414409250 Change is -0.000000000000260
Root 4 : 13.805939458791150 Change is 0.000000000000024
Root 5 : 14.747191536460030 Change is -0.000000000000021
Root 6 : 15.063484189332590 Change is -0.000000146438202
Root 7 : 15.063484189342930 Change is -0.000000146437622
Root 8 : 17.463991589700200 Change is -0.000000000000030
Root 9 : 17.753671566316130 Change is -0.000000001222373
Root 10 : 17.753671566323220 Change is -0.000000001225827
Root 11 : 21.640804208929790 Change is 0.000000000000000
Root 12 : 22.764568970382070 Change is -0.000000004372495
Root 13 : 22.764568972267040 Change is -0.000000009914845
Root 14 : 23.112748333147090 Change is -0.000000000000015
Root 15 : 23.658514310365150 Change is -0.000000259130116
Iteration 5 Dimension 93 NMult 92 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 not converged, maximum delta is 0.007031008043616
Root 7 not converged, maximum delta is 0.007031008044021
Root 8 has converged.
Root 9 not converged, maximum delta is 0.003998798964186
Root 10 not converged, maximum delta is 0.003998798963169
Root 11 has converged.
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.035330785871637
New state 13 was old state 12
Root 13 not converged, maximum delta is 0.035330859503405
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.450620494008867 Change is 0.000000000001719
Root 2 : 10.032128392792070 Change is -0.000000000000017
Root 3 : 11.976590414409130 Change is -0.000000000000118
Root 4 : 13.805939458791080 Change is -0.000000000000073
Root 5 : 14.747191536460030 Change is 0.000000000000000
Root 6 : 15.063484189333160 Change is 0.000000000000568
Root 7 : 15.063484189342890 Change is -0.000000000000039
Root 8 : 17.463991589700220 Change is 0.000000000000021
Root 9 : 17.753671566316080 Change is -0.000000000000051
Root 10 : 17.753671566323430 Change is 0.000000000000208
Root 11 : 21.640804208929910 Change is 0.000000000000127
Root 12 : 22.764568970379970 Change is -0.000000001887069
Root 13 : 22.764568970382060 Change is -0.000000000000009
Root 14 : 23.112748333147100 Change is 0.000000000000006
Root 15 : 23.658514309234600 Change is -0.000000001130545
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.043 Y2= 0.043 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= 1.017 Y2= 0.017 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= 1.001 Y2= 0.001 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= 1.003 Y2= 0.003 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= 5 X2= 1.004 Y2= 0.004 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.013 Y2= 0.013 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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= 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 1.4824 2.1976 0.5401
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 0.4900 0.2401 0.1027
9 -1.0714 0.6713 0.0000 1.5985 0.6953
10 0.6713 1.0714 0.0000 1.5985 0.6953
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 -0.5433 0.2952 0.5338
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 -0.3196 0.1022 0.1061
9 0.6092 -0.3817 0.0000 0.5169 0.5282
10 -0.3817 -0.6092 0.0000 0.5169 0.5282
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 0.3968 0.6332 0.0000
10 0.6332 -0.3968 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 0.0591 -0.3547 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 -1.1294 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8112 -0.8112 -0.7043 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 -0.6644 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.6332 -0.3968
10 0.0000 0.0000 0.0000 0.0000 -0.3968 -0.6332
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 0.3685 0.3685 -1.8274 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.2499 -0.2081
<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
9 300.6074 -300.6074 0.0000 0.0000
10 -300.6074 300.6074 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 -0.8054 0.8054 0.5369
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 -0.1566 0.1566 0.1044
9 -0.6527 -0.2563 0.0000 0.9090 0.6060
10 -0.2563 -0.6527 0.0000 0.9090 0.6060
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 5.4506 eV 227.47 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.70224
1A -> 4A 0.16388
1B -> 2B 0.70224
1B -> 4B -0.16388
1A <- 2A -0.12706
1B <- 2B 0.12706
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.935834747956
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 10.0321 eV 123.59 nm f=0.5401 <S**2>=0.000
1A -> 2A 0.69771
1A -> 4A 0.14501
1B -> 2B 0.69771
1B -> 4B 0.14501
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.9766 eV 103.52 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70600
1B -> 3B 0.70600
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.8059 eV 89.80 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70680
1B -> 3B 0.70680
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.7472 eV 84.07 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.15454
1A -> 4A 0.68955
1B -> 2B -0.15454
1B -> 4B -0.68955
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.0635 eV 82.31 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.50695
1A -> 6A 0.49315
1B -> 5B 0.49223
1B -> 6B -0.50784
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.0635 eV 82.31 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.49315
1A -> 6A 0.50695
1B -> 5B -0.50784
1B -> 6B -0.49223
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 17.4640 eV 70.99 nm f=0.1027 <S**2>=0.000
1A -> 2A 0.15360
1A -> 4A -0.69405
1B -> 2B 0.15360
1B -> 4B -0.69405
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.7537 eV 69.84 nm f=0.6953 <S**2>=0.000
1A -> 5A 0.67696
1A -> 6A -0.20576
1B -> 5B 0.67062
1B -> 6B -0.22556
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.7537 eV 69.84 nm f=0.6953 <S**2>=0.000
1A -> 5A 0.20576
1A -> 6A 0.67696
1B -> 5B 0.22556
1B -> 6B 0.67062
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 21.6408 eV 57.29 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70597
1B -> 7B -0.70597
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 22.7646 eV 54.46 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.47303
1A -> 9A 0.52528
1B -> 8B -0.22894
1B -> 9B -0.66877
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 22.7646 eV 54.46 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.52528
1A -> 9A -0.47303
1B -> 8B -0.66877
1B -> 9B 0.22894
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 23.1127 eV 53.64 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70553
1B -> 7B -0.70553
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 23.6585 eV 52.41 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.67532
1A -> 9A 0.20956
1B -> 8B -0.70339
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 13 2.173185
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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 1.150000( 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
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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 0.4601540944 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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= 3.50D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:22:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:22:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.12414247492253
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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=8160774.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.12705309332394
DIIS: error= 3.48D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.12705309332394 IErMin= 1 ErrMin= 3.48D-03
ErrMax= 3.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-04 BMatP= 4.64D-04
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.48D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.719 Goal= None Shift= 0.000
Gap= 1.719 Goal= None Shift= 0.000
GapD= 1.719 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.03D-04 MaxDP=1.77D-03 OVMax= 9.13D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.12716967995255 Delta-E= -0.000116586629 Rises=F Damp=F
DIIS: error= 4.35D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.12716967995255 IErMin= 2 ErrMin= 4.35D-04
ErrMax= 4.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-06 BMatP= 4.64D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03
Coeff-Com: 0.698D-01 0.930D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.695D-01 0.931D+00
Gap= 0.336 Goal= None Shift= 0.000
Gap= 0.336 Goal= None Shift= 0.000
RMSDP=1.78D-05 MaxDP=3.18D-04 DE=-1.17D-04 OVMax= 1.54D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.12717268398422 Delta-E= -0.000003004032 Rises=F Damp=F
DIIS: error= 4.55D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.12717268398422 IErMin= 3 ErrMin= 4.55D-05
ErrMax= 4.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 5.91D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.592D-02 0.595D-01 0.946D+00
Coeff: -0.592D-02 0.595D-01 0.946D+00
Gap= 0.336 Goal= None Shift= 0.000
Gap= 0.336 Goal= None Shift= 0.000
RMSDP=1.45D-06 MaxDP=2.56D-05 DE=-3.00D-06 OVMax= 1.30D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.12717292997002 Delta-E= -0.000000245986 Rises=F Damp=F
DIIS: error= 1.92D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.12717292997002 IErMin= 1 ErrMin= 1.92D-06
ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.34D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.336 Goal= None Shift= 0.000
Gap= 0.336 Goal= None Shift= 0.000
RMSDP=1.45D-06 MaxDP=2.56D-05 DE=-2.46D-07 OVMax= 1.01D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.12717292997687 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 5.49D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.12717292997687 IErMin= 2 ErrMin= 5.49D-08
ErrMax= 5.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 1.34D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.340D-01 0.103D+01
Coeff: -0.340D-01 0.103D+01
Gap= 0.336 Goal= None Shift= 0.000
Gap= 0.336 Goal= None Shift= 0.000
RMSDP=4.66D-09 MaxDP=1.32D-07 DE=-6.85D-12 OVMax= 1.13D-07
SCF Done: E(UB3LYP) = -1.12717292998 A.U. after 5 cycles
NFock= 5 Conv=0.47D-08 -V/T= 2.2722
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.860318956708D-01 PE=-2.963777008068D+00 EE= 4.904180879939D-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 0.22171395D+02
**** Warning!!: The largest beta MO coefficient is 0.22171395D+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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 4.861225511313790
Root 2 : 9.727980674591931
Root 3 : 11.866569955698840
Root 4 : 13.684900837537710
Root 5 : 14.435373957557980
Root 6 : 14.887853310161360
Root 7 : 14.887853310170870
Root 8 : 17.040386188467000
Root 9 : 17.554666971142850
Root 10 : 17.554666971154180
Root 11 : 21.154421674456730
Root 12 : 22.368319909665550
Root 13 : 22.368328927567300
Root 14 : 22.694346416666550
Root 15 : 23.290127521946620
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001131059304388
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001362300772554
Root 5 not converged, maximum delta is 0.004376216401705
Root 6 not converged, maximum delta is 0.329585091609773
Root 7 not converged, maximum delta is 0.329585091609652
Root 8 not converged, maximum delta is 0.004638825374666
Root 9 not converged, maximum delta is 0.342920008055066
Root 10 not converged, maximum delta is 0.342920008055012
Root 11 not converged, maximum delta is 0.003267786902484
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.218552038808694
New state 13 was old state 12
Root 13 not converged, maximum delta is 0.218540940490635
Root 14 not converged, maximum delta is 0.004702595472218
Root 15 not converged, maximum delta is 0.003453237088340
Excitation Energies [eV] at current iteration:
Root 1 : 4.860956659923142 Change is -0.000268851390648
Root 2 : 9.727158646889261 Change is -0.000822027702670
Root 3 : 11.866100900372270 Change is -0.000469055326572
Root 4 : 13.684107649128170 Change is -0.000793188409540
Root 5 : 14.428038974718450 Change is -0.007334982839528
Root 6 : 14.887673728478750 Change is -0.000179581682612
Root 7 : 14.887673728484410 Change is -0.000179581686458
Root 8 : 17.031009824369360 Change is -0.009376364097632
Root 9 : 17.554184149411140 Change is -0.000482821731715
Root 10 : 17.554184149416610 Change is -0.000482821737567
Root 11 : 21.148656159998010 Change is -0.005765514458721
Root 12 : 22.366919030486050 Change is -0.001409897081250
Root 13 : 22.366919104250890 Change is -0.001400805414661
Root 14 : 22.686137679583170 Change is -0.008208737083377
Root 15 : 23.288567161680970 Change is -0.001560360265646
Iteration 3 Dimension 86 NMult 60 NNew 26
CISAX will form 26 AO SS matrices at one time.
NMat= 26 NSing= 26 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.500962761880826
Root 7 not converged, maximum delta is 0.500962761880675
Root 8 has converged.
Root 9 not converged, maximum delta is 0.042436786342385
Root 10 not converged, maximum delta is 0.042436786342375
Root 11 has converged.
Root 12 not converged, maximum delta is 0.092517647554810
Root 13 not converged, maximum delta is 0.092526884824149
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.860956547579820 Change is -0.000000112343322
Root 2 : 9.727158450646851 Change is -0.000000196242411
Root 3 : 11.866100640319170 Change is -0.000000260053106
Root 4 : 13.684107325866250 Change is -0.000000323261920
Root 5 : 14.428032330291650 Change is -0.000006644426803
Root 6 : 14.887673391686470 Change is -0.000000336792276
Root 7 : 14.887673391694400 Change is -0.000000336790008
Root 8 : 17.030998546535230 Change is -0.000011277834135
Root 9 : 17.554183364499540 Change is -0.000000784911602
Root 10 : 17.554183364506120 Change is -0.000000784910487
Root 11 : 21.148654890964420 Change is -0.000001269033592
Root 12 : 22.366917772463370 Change is -0.000001258022684
Root 13 : 22.366918116598300 Change is -0.000000987652582
Root 14 : 22.686136558313230 Change is -0.000001121269938
Root 15 : 23.288564996992090 Change is -0.000002164688882
Iteration 4 Dimension 90 NMult 86 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 0.487908711107765
Root 7 not converged, maximum delta is 0.487908711107625
Root 8 has converged.
Root 9 not converged, maximum delta is 0.040342939284220
Root 10 not converged, maximum delta is 0.040342939284213
Root 11 has converged.
Root 12 not converged, maximum delta is 0.064782709633427
Root 13 not converged, maximum delta is 0.064784899217605
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.860956547581291 Change is 0.000000000001471
Root 2 : 9.727158450646774 Change is -0.000000000000076
Root 3 : 11.866100640319130 Change is -0.000000000000035
Root 4 : 13.684107325866340 Change is 0.000000000000091
Root 5 : 14.428032330291660 Change is 0.000000000000012
Root 6 : 14.887673391687460 Change is 0.000000000000994
Root 7 : 14.887673391693360 Change is -0.000000000001042
Root 8 : 17.030998546535200 Change is -0.000000000000024
Root 9 : 17.554183364500090 Change is 0.000000000000550
Root 10 : 17.554183364505690 Change is -0.000000000000432
Root 11 : 21.148654890964440 Change is 0.000000000000024
Root 12 : 22.366917768483030 Change is -0.000000003980339
Root 13 : 22.366917768833100 Change is -0.000000347765206
Root 14 : 22.686136558313220 Change is -0.000000000000015
Root 15 : 23.288564927217190 Change is -0.000000069774898
Iteration 5 Dimension 92 NMult 90 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.
New state 6 was old state 7
Root 6 not converged, maximum delta is 0.463591272897674
New state 7 was old state 6
Root 7 not converged, maximum delta is 0.463591272897596
Root 8 has converged.
New state 9 was old state 10
Root 9 not converged, maximum delta is 0.410712227557883
New state 10 was old state 9
Root 10 not converged, maximum delta is 0.410712227557800
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 : 4.860956547580445 Change is -0.000000000000846
Root 2 : 9.727158450646893 Change is 0.000000000000118
Root 3 : 11.866100640319120 Change is -0.000000000000014
Root 4 : 13.684107325866260 Change is -0.000000000000079
Root 5 : 14.428032330291580 Change is -0.000000000000082
Root 6 : 14.887673391164300 Change is -0.000000000529065
Root 7 : 14.887673391170110 Change is -0.000000000517355
Root 8 : 17.030998546535250 Change is 0.000000000000048
Root 9 : 17.554183364444550 Change is -0.000000000061140
Root 10 : 17.554183364452830 Change is -0.000000000047262
Root 11 : 21.148654890964420 Change is -0.000000000000021
Root 12 : 22.366917768483300 Change is 0.000000000000272
Root 13 : 22.366917768833060 Change is -0.000000000000039
Root 14 : 22.686136558313270 Change is 0.000000000000051
Root 15 : 23.288564927216650 Change is -0.000000000000544
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.056 Y2= 0.056 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= 1.020 Y2= 0.020 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= 1.001 Y2= 0.001 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= 1.003 Y2= 0.003 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= 5 X2= 1.004 Y2= 0.004 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.014 Y2= 0.014 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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=-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 1.5246 2.3245 0.5540
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 0.4519 0.2042 0.0852
9 -1.1640 0.5250 0.0000 1.6306 0.7013
10 0.5250 1.1640 0.0000 1.6306 0.7013
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 -0.5417 0.2934 0.5473
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 -0.2884 0.0832 0.0886
9 0.6512 -0.2937 0.0000 0.5104 0.5274
10 -0.2937 -0.6512 0.0000 0.5104 0.5274
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 0.3192 0.7076 0.0000
10 0.7076 -0.3192 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 0.0635 -0.3845 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 -1.1772 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8224 -0.8224 -0.7098 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 -0.6268 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.7076 -0.3192
10 0.0000 0.0000 0.0000 0.0000 -0.3192 -0.7076
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 0.3593 0.3593 -1.8621 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.2626 -0.2087
<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
9 262.7303 -262.7303 0.0000 0.0000
10 -262.7303 262.7303 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 -0.8259 0.8259 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 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1303 0.1303 0.0869
9 -0.7580 -0.1542 0.0000 0.9123 0.6082
10 -0.1542 -0.7580 0.0000 0.9123 0.6082
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 4.8610 eV 255.06 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.70731
1A -> 4A 0.16096
1B -> 2B 0.70731
1B -> 4B -0.16096
1A <- 2A -0.14725
1B <- 2B 0.14725
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.948536056068
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 9.7272 eV 127.46 nm f=0.5540 <S**2>=0.000
1A -> 2A 0.69815
1A -> 4A 0.14874
1B -> 2B 0.69815
1B -> 4B 0.14874
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.8661 eV 104.49 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70604
1B -> 3B 0.70604
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.6841 eV 90.60 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70679
1B -> 3B 0.70679
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.4280 eV 85.93 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.14949
1A -> 4A 0.69078
1B -> 2B -0.14949
1B -> 4B -0.69078
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.8877 eV 83.28 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.41227
1A -> 6A -0.57470
1B -> 5B 0.55991
1B -> 6B -0.43214
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.8877 eV 83.28 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.57470
1A -> 6A 0.41227
1B -> 5B -0.43214
1B -> 6B -0.55991
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 17.0310 eV 72.80 nm f=0.0852 <S**2>=0.000
1A -> 2A 0.15861
1A -> 4A -0.69337
1B -> 2B 0.15861
1B -> 4B -0.69337
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.5542 eV 70.63 nm f=0.7013 <S**2>=0.000
1A -> 5A -0.51042
1A -> 6A 0.49000
1B -> 5B 0.47183
1B -> 6B -0.52726
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.5542 eV 70.63 nm f=0.7013 <S**2>=0.000
1A -> 5A 0.49000
1A -> 6A 0.51042
1B -> 5B 0.52726
1B -> 6B 0.47183
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 21.1487 eV 58.63 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70594
1B -> 7B -0.70594
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 22.3669 eV 55.43 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.37224
1A -> 9A 0.60094
1B -> 8B -0.68850
1B -> 9B -0.16018
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 22.3669 eV 55.43 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.60094
1A -> 9A -0.37224
1B -> 8B 0.16018
1B -> 9B -0.68850
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 22.6861 eV 54.65 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70563
1B -> 7B -0.70563
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 23.2886 eV 53.24 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.43017
1A -> 9A -0.56119
1B -> 8B -0.66940
1B -> 9B -0.22778
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:22:25 2021, MaxMem= 33554432 cpu: 12.1
(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
Leave Link 202 at Tue Jan 19 19:22:26 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 0.4409810072 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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 Jan 19 19:22:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:22:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.11491807334967
Leave Link 401 at Tue Jan 19 19:22:26 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=8160774.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.11804618678292
DIIS: error= 3.26D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.11804618678292 IErMin= 1 ErrMin= 3.26D-03
ErrMax= 3.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-04 BMatP= 3.91D-04
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.26D-02
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
GapD= 1.657 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.95D-05 MaxDP=1.77D-03 OVMax= 8.57D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.11814770469008 Delta-E= -0.000101517907 Rises=F Damp=F
DIIS: error= 3.79D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.11814770469008 IErMin= 2 ErrMin= 3.79D-04
ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-06 BMatP= 3.91D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03
Coeff-Com: 0.676D-01 0.932D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.673D-01 0.933D+00
Gap= 0.320 Goal= None Shift= 0.000
Gap= 0.320 Goal= None Shift= 0.000
RMSDP=1.67D-05 MaxDP=3.05D-04 DE=-1.02D-04 OVMax= 1.40D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.11815014839713 Delta-E= -0.000002443707 Rises=F Damp=F
DIIS: error= 4.00D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.11815014839713 IErMin= 3 ErrMin= 4.00D-05
ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 4.66D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.567D-02 0.577D-01 0.948D+00
Coeff: -0.567D-02 0.577D-01 0.948D+00
Gap= 0.320 Goal= None Shift= 0.000
Gap= 0.320 Goal= None Shift= 0.000
RMSDP=1.32D-06 MaxDP=2.39D-05 DE=-2.44D-06 OVMax= 1.15D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.11815001963514 Delta-E= 0.000000128762 Rises=F Damp=F
DIIS: error= 9.20D-07 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.11815001963514 IErMin= 1 ErrMin= 9.20D-07
ErrMax= 9.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-11 BMatP= 4.67D-11
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=1.32D-06 MaxDP=2.39D-05 DE= 1.29D-07 OVMax= 1.07D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.11815001964023 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 4.86D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.11815001964023 IErMin= 2 ErrMin= 4.86D-08
ErrMax= 4.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 4.67D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.404D-01 0.104D+01
Coeff: -0.404D-01 0.104D+01
Gap= 0.320 Goal= None Shift= 0.000
Gap= 0.320 Goal= None Shift= 0.000
RMSDP=4.56D-09 MaxDP=1.25D-07 DE=-5.09D-12 OVMax= 1.75D-07
SCF Done: E(UB3LYP) = -1.11815001964 A.U. after 5 cycles
NFock= 5 Conv=0.46D-08 -V/T= 2.2877
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.683449322052D-01 PE=-2.906260254912D+00 EE= 4.787842959085D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:22:28 2021, MaxMem= 33554432 cpu: 0.8
(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 0.18138263D+02
**** Warning!!: The largest beta MO coefficient is 0.18138263D+02
Leave Link 801 at Tue Jan 19 19:22:28 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 12 was old state 13
New state 13 was old state 12
Excitation Energies [eV] at current iteration:
Root 1 : 4.285656410925992
Root 2 : 9.431220144350673
Root 3 : 11.765890208977800
Root 4 : 13.571707832507890
Root 5 : 14.140337843926830
Root 6 : 14.728930182319450
Root 7 : 14.728930182329690
Root 8 : 16.633065276517790
Root 9 : 17.369468960796730
Root 10 : 17.369468960808160
Root 11 : 20.669885503612910
Root 12 : 21.986448761776330
Root 13 : 21.986449072669490
Root 14 : 22.274966244772600
Root 15 : 22.935205836289470
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001016516361308
Root 4 not converged, maximum delta is 0.001532111162023
Root 5 not converged, maximum delta is 0.003231796966193
Root 6 not converged, maximum delta is 0.005251342110827
Root 7 not converged, maximum delta is 0.005251342110828
Root 8 not converged, maximum delta is 0.003892226851847
Root 9 not converged, maximum delta is 0.001680210965409
Root 10 not converged, maximum delta is 0.001680210965406
Root 11 not converged, maximum delta is 0.003551044081970
Root 12 not converged, maximum delta is 0.364971254336149
Root 13 not converged, maximum delta is 0.364936534794486
Root 14 not converged, maximum delta is 0.003937141257926
Root 15 not converged, maximum delta is 0.002602956762755
Excitation Energies [eV] at current iteration:
Root 1 : 4.285415763131261 Change is -0.000240647794731
Root 2 : 9.430786927495735 Change is -0.000433216854939
Root 3 : 11.765404630536400 Change is -0.000485578441400
Root 4 : 13.570900658656830 Change is -0.000807173851063
Root 5 : 14.135999431821530 Change is -0.004338412105300
Root 6 : 14.728773359644800 Change is -0.000156822674655
Root 7 : 14.728773359655030 Change is -0.000156822674655
Root 8 : 16.627516853897020 Change is -0.005548422620760
Root 9 : 17.369080693096130 Change is -0.000388267700602
Root 10 : 17.369080693107540 Change is -0.000388267700617
Root 11 : 20.664420778181370 Change is -0.005464725431534
Root 12 : 21.985412662864920 Change is -0.001036098911410
Root 13 : 21.985412749273060 Change is -0.001036323396428
Root 14 : 22.266961626520050 Change is -0.008004618252546
Root 15 : 22.934098802600270 Change is -0.001107033689201
Iteration 3 Dimension 85 NMult 60 NNew 25
CISAX will form 25 AO SS matrices at one time.
NMat= 25 NSing= 25 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.053018172151546
Root 7 not converged, maximum delta is 0.053018172151441
Root 8 has converged.
Root 9 not converged, maximum delta is 0.347329783514398
Root 10 not converged, maximum delta is 0.347329783514340
Root 11 has converged.
Root 12 not converged, maximum delta is 0.345366497912559
Root 13 not converged, maximum delta is 0.345346609506737
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.285415707628544 Change is -0.000000055502717
Root 2 : 9.430786886147850 Change is -0.000000041347886
Root 3 : 11.765404244905540 Change is -0.000000385630858
Root 4 : 13.570900501719720 Change is -0.000000156937108
Root 5 : 14.135997327932040 Change is -0.000002103889488
Root 6 : 14.728773062293040 Change is -0.000000297351757
Root 7 : 14.728773062303220 Change is -0.000000297351811
Root 8 : 16.627507620989320 Change is -0.000009232907707
Root 9 : 17.369080023662510 Change is -0.000000669433617
Root 10 : 17.369080023667590 Change is -0.000000669439949
Root 11 : 20.664419572703570 Change is -0.000001205477806
Root 12 : 21.985412045102010 Change is -0.000000617762907
Root 13 : 21.985412111515870 Change is -0.000000637757189
Root 14 : 22.266960477184530 Change is -0.000001149335525
Root 15 : 22.934097697206800 Change is -0.000001105393472
Iteration 4 Dimension 89 NMult 85 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
DSYEVD-2 returned Info= 179 IAlg= 4 N= 89 NDim= 89 NE2= 272883 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 0.421125395362774
Root 7 not converged, maximum delta is 0.421125395362654
Root 8 has converged.
Root 9 not converged, maximum delta is 0.027389369913598
Root 10 not converged, maximum delta is 0.027389369913514
Root 11 has converged.
Root 12 not converged, maximum delta is 0.046071707301351
Root 13 not converged, maximum delta is 0.046057565039426
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.285415707629101 Change is 0.000000000000557
Root 2 : 9.430786886148113 Change is 0.000000000000263
Root 3 : 11.765404244905540 Change is 0.000000000000000
Root 4 : 13.570900501719730 Change is 0.000000000000006
Root 5 : 14.135997327931960 Change is -0.000000000000088
Root 6 : 14.728773061796280 Change is -0.000000000496764
Root 7 : 14.728773061798460 Change is -0.000000000504760
Root 8 : 16.627507620989340 Change is 0.000000000000018
Root 9 : 17.369080023542740 Change is -0.000000000119770
Root 10 : 17.369080023545790 Change is -0.000000000121794
Root 11 : 20.664419572703450 Change is -0.000000000000115
Root 12 : 21.985412040174100 Change is -0.000000004927907
Root 13 : 21.985412041896470 Change is -0.000000069619403
Root 14 : 22.266960477184540 Change is 0.000000000000012
Root 15 : 22.934097627933190 Change is -0.000000069273606
Iteration 5 Dimension 90 NMult 89 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.
New state 6 was old state 7
Root 6 not converged, maximum delta is 0.446204296105541
New state 7 was old state 6
Root 7 not converged, maximum delta is 0.446204296105369
Root 8 has converged.
Root 9 not converged, maximum delta is 0.090571550191253
Root 10 not converged, maximum delta is 0.090571550191218
Root 11 has converged.
Root 12 not converged, maximum delta is 0.394458267217355
Root 13 not converged, maximum delta is 0.394457698706089
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.285415707629157 Change is 0.000000000000057
Root 2 : 9.430786886149034 Change is 0.000000000000923
Root 3 : 11.765404244905590 Change is 0.000000000000056
Root 4 : 13.570900501719750 Change is 0.000000000000024
Root 5 : 14.135997327932570 Change is 0.000000000000616
Root 6 : 14.728773061793340 Change is -0.000000000005115
Root 7 : 14.728773061802600 Change is 0.000000000006326
Root 8 : 16.627507620989350 Change is 0.000000000000012
Root 9 : 17.369080023542960 Change is 0.000000000000214
Root 10 : 17.369080023544390 Change is -0.000000000001405
Root 11 : 20.664419572703510 Change is 0.000000000000057
Root 12 : 21.985412040172230 Change is -0.000000000001873
Root 13 : 21.985412040173770 Change is -0.000000001722699
Root 14 : 22.266960477184450 Change is -0.000000000000085
Root 15 : 22.934097623543630 Change is -0.000000004389561
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.073 Y2= 0.073 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= 1.024 Y2= 0.024 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= 1.001 Y2= 0.001 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= 1.003 Y2= 0.003 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= 1.004 Y2= 0.004 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= 6 X2= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.015 Y2= 0.015 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.5647 2.4482 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 0.4120 0.1698 0.0692
9 -0.9126 0.9101 0.0000 1.6610 0.7068
10 0.9101 0.9126 0.0000 1.6610 0.7068
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 -0.5389 0.2904 0.5587
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 -0.2578 0.0665 0.0725
9 0.5027 -0.5013 0.0000 0.5039 0.5263
10 -0.5013 -0.5027 0.0000 0.5039 0.5263
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 0.5684 0.5699 0.0000
10 0.5699 -0.5684 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 0.0686 -0.4151 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 -1.2221 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8329 -0.8329 -0.7150 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 -0.5846 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.5699 -0.5684
10 0.0000 0.0000 0.0000 0.0000 -0.5684 -0.5699
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 0.3497 0.3497 -1.8965 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.2747 -0.2106
<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
9 366.7887 -366.7887 0.0000 0.0000
10 -366.7887 366.7887 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 -0.8432 0.8432 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 -0.1062 0.1062 0.0708
9 -0.4587 -0.4562 0.0000 0.9149 0.6099
10 -0.4562 -0.4587 0.0000 0.9149 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 4.2854 eV 289.32 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.71384
1A -> 4A 0.15830
1B -> 2B 0.71384
1B -> 4B -0.15830
1A <- 2A -0.17132
1B <- 2B 0.17132
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.960663883338
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 9.4308 eV 131.47 nm f=0.5657 <S**2>=0.000
1A -> 2A 0.69903
1A -> 4A 0.15118
1B -> 2B 0.69903
1B -> 4B 0.15118
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.7654 eV 105.38 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70607
1B -> 3B 0.70607
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.5709 eV 91.36 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70677
1B -> 3B 0.70677
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.1360 eV 87.71 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.14422
1A -> 4A 0.69201
1B -> 2B -0.14422
1B -> 4B -0.69201
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.7288 eV 84.18 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.55164
1A -> 6A 0.44270
1B -> 5B -0.70352
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.7288 eV 84.18 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.44270
1A -> 6A -0.55164
1B -> 6B -0.70352
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.6275 eV 74.57 nm f=0.0692 <S**2>=0.000
1A -> 2A 0.16236
1A -> 4A -0.69293
1B -> 2B 0.16236
1B -> 4B -0.69293
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.3691 eV 71.38 nm f=0.7068 <S**2>=0.000
1A -> 6A -0.70739
1B -> 5B -0.48636
1B -> 6B 0.51389
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.3691 eV 71.38 nm f=0.7068 <S**2>=0.000
1A -> 5A 0.70739
1B -> 5B 0.51389
1B -> 6B 0.48636
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 20.6644 eV 60.00 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70593
1B -> 7B -0.70593
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 21.9854 eV 56.39 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.46344
1A -> 9A 0.53379
1B -> 8B -0.60431
1B -> 9B -0.36677
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 21.9854 eV 56.39 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.53379
1A -> 9A 0.46344
1B -> 8B -0.36677
1B -> 9B 0.60431
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 22.2670 eV 55.68 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70571
1B -> 7B -0.70571
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 22.9341 eV 54.06 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.65382
1A -> 9A -0.26926
1B -> 8B -0.37568
1B -> 9B -0.59904
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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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 Jan 19 19:22:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:22:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.10587587458573
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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=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.10907540214910
DIIS: error= 3.08D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10907540214910 IErMin= 1 ErrMin= 3.08D-03
ErrMax= 3.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-04 BMatP= 3.30D-04
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-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=9.61D-05 MaxDP=1.76D-03 OVMax= 8.05D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.10916384596318 Delta-E= -0.000088443814 Rises=F Damp=F
DIIS: error= 3.30D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10916384596318 IErMin= 2 ErrMin= 3.30D-04
ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 3.30D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03
Coeff-Com: 0.654D-01 0.935D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.652D-01 0.935D+00
Gap= 0.304 Goal= None Shift= 0.000
Gap= 0.304 Goal= None Shift= 0.000
RMSDP=1.57D-05 MaxDP=2.92D-04 DE=-8.84D-05 OVMax= 1.27D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.10916583365191 Delta-E= -0.000001987689 Rises=F Damp=F
DIIS: error= 3.51D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.10916583365191 IErMin= 3 ErrMin= 3.51D-05
ErrMax= 3.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-08 BMatP= 3.68D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.543D-02 0.558D-01 0.950D+00
Coeff: -0.543D-02 0.558D-01 0.950D+00
Gap= 0.304 Goal= None Shift= 0.000
Gap= 0.304 Goal= None Shift= 0.000
RMSDP=1.19D-06 MaxDP=2.23D-05 DE=-1.99D-06 OVMax= 1.01D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.10916563624475 Delta-E= 0.000000197407 Rises=F Damp=F
DIIS: error= 1.06D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10916563624475 IErMin= 1 ErrMin= 1.06D-06
ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 5.22D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.304 Goal= None Shift= 0.000
Gap= 0.304 Goal= None Shift= 0.000
RMSDP=1.19D-06 MaxDP=2.23D-05 DE= 1.97D-07 OVMax= 1.16D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.10916563624984 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 5.30D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10916563624984 IErMin= 2 ErrMin= 5.30D-08
ErrMax= 5.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 5.22D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.198D-01 0.102D+01
Coeff: -0.198D-01 0.102D+01
Gap= 0.304 Goal= None Shift= 0.000
Gap= 0.304 Goal= None Shift= 0.000
RMSDP=4.86D-09 MaxDP=1.27D-07 DE=-5.09D-12 OVMax= 2.17D-07
SCF Done: E(UB3LYP) = -1.10916563625 A.U. after 5 cycles
NFock= 5 Conv=0.49D-08 -V/T= 2.3008
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.527010517891D-01 PE=-2.852862073988D+00 EE= 4.676536190772D-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 0.17228428D+02
**** Warning!!: The largest beta MO coefficient is 0.17228428D+02
Leave Link 801 at Tue Jan 19 19:22:44 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 12 was old state 13
New state 13 was old state 12
Excitation Energies [eV] at current iteration:
Root 1 : 3.720398060978640
Root 2 : 9.142897065996205
Root 3 : 11.673973648245150
Root 4 : 13.466255198665060
Root 5 : 13.870174561746630
Root 6 : 14.586063859467150
Root 7 : 14.586063859476450
Root 8 : 16.254103929247940
Root 9 : 17.198247872073130
Root 10 : 17.198247872085160
Root 11 : 20.190569673995300
Root 12 : 21.620359777980480
Root 13 : 21.620364086055500
Root 14 : 21.858652322681560
Root 15 : 22.595473626002500
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001077959992707
Root 4 not converged, maximum delta is 0.001609315633543
Root 5 not converged, maximum delta is 0.002098396730220
Root 6 not converged, maximum delta is 0.003768119308624
Root 7 not converged, maximum delta is 0.003768119308612
Root 8 not converged, maximum delta is 0.003419151603782
Root 9 not converged, maximum delta is 0.101225477130073
Root 10 not converged, maximum delta is 0.101225477130203
Root 11 not converged, maximum delta is 0.003403575468444
Root 12 not converged, maximum delta is 0.217571927836129
Root 13 not converged, maximum delta is 0.217585920565090
Root 14 not converged, maximum delta is 0.004101642788661
Root 15 not converged, maximum delta is 0.002653031216264
Excitation Energies [eV] at current iteration:
Root 1 : 3.720241464555755 Change is -0.000156596422885
Root 2 : 9.142749453145191 Change is -0.000147612851013
Root 3 : 11.673523686865310 Change is -0.000449961379833
Root 4 : 13.465460374327950 Change is -0.000794824337107
Root 5 : 13.867985950009640 Change is -0.002188611736987
Root 6 : 14.585926728847180 Change is -0.000137130619972
Root 7 : 14.585926728857020 Change is -0.000137130619435
Root 8 : 16.252047939897000 Change is -0.002055989350937
Root 9 : 17.197875820862720 Change is -0.000372051210401
Root 10 : 17.197875820874090 Change is -0.000372051211075
Root 11 : 20.185684705780260 Change is -0.004884968215039
Root 12 : 21.619529483361480 Change is -0.000830294618995
Root 13 : 21.619529506171810 Change is -0.000834579883683
Root 14 : 21.851388302288620 Change is -0.007264020392950
Root 15 : 22.594565730646140 Change is -0.000907895356362
Iteration 3 Dimension 86 NMult 60 NNew 26
CISAX will form 26 AO SS matrices at one time.
NMat= 26 NSing= 26 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.008224316026376
Root 7 not converged, maximum delta is 0.008224316026323
Root 8 has converged.
Root 9 not converged, maximum delta is 0.245839261121418
Root 10 not converged, maximum delta is 0.245839261121384
Root 11 has converged.
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.413788963480633
New state 13 was old state 12
Root 13 not converged, maximum delta is 0.413781289665415
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.720241400490408 Change is -0.000000064065347
Root 2 : 9.142749447656875 Change is -0.000000005488317
Root 3 : 11.673523354590350 Change is -0.000000332274968
Root 4 : 13.465460206720750 Change is -0.000000167607207
Root 5 : 13.867985277737300 Change is -0.000000672272348
Root 6 : 14.585926252762030 Change is -0.000000476085148
Root 7 : 14.585926252771270 Change is -0.000000476085752
Root 8 : 16.252042440054590 Change is -0.000005499842415
Root 9 : 17.197875006575000 Change is -0.000000814287721
Root 10 : 17.197875006585600 Change is -0.000000814288488
Root 11 : 20.185682992881590 Change is -0.000001712898670
Root 12 : 21.619528870345160 Change is -0.000000635826652
Root 13 : 21.619528890932220 Change is -0.000000592429267
Root 14 : 21.851387365303530 Change is -0.000000936985088
Root 15 : 22.594565131102680 Change is -0.000000599543453
Iteration 4 Dimension 90 NMult 86 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 0.002252845838466
Root 7 not converged, maximum delta is 0.002252845838459
Root 8 has converged.
Root 9 not converged, maximum delta is 0.030853306512979
Root 10 not converged, maximum delta is 0.030853306512971
Root 11 has converged.
Root 12 not converged, maximum delta is 0.188850913952788
Root 13 not converged, maximum delta is 0.188847719884862
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.720241400490651 Change is 0.000000000000243
Root 2 : 9.142749447656856 Change is -0.000000000000018
Root 3 : 11.673523354590320 Change is -0.000000000000021
Root 4 : 13.465460206720770 Change is 0.000000000000024
Root 5 : 13.867985277737320 Change is 0.000000000000024
Root 6 : 14.585926252425820 Change is -0.000000000336215
Root 7 : 14.585926252434940 Change is -0.000000000336324
Root 8 : 16.252042440054630 Change is 0.000000000000045
Root 9 : 17.197875005127510 Change is -0.000000001447489
Root 10 : 17.197875005138460 Change is -0.000000001447135
Root 11 : 20.185682992881630 Change is 0.000000000000039
Root 12 : 21.619528869513320 Change is -0.000000000831843
Root 13 : 21.619528869584680 Change is -0.000000021347534
Root 14 : 21.851387365303560 Change is 0.000000000000027
Root 15 : 22.594564912628790 Change is -0.000000218473894
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.097 Y2= 0.097 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= 1.029 Y2= 0.029 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= 1.001 Y2= 0.001 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= 1.003 Y2= 0.003 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= 1.004 Y2= 0.004 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.016 Y2= 0.016 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 11 X2= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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=-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 1.6025 2.5679 0.5752
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 0.3709 0.1376 0.0548
9 -1.2422 0.3829 0.0000 1.6897 0.7119
10 0.3829 1.2422 0.0000 1.6897 0.7119
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 -0.5350 0.2862 0.5679
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 -0.2281 0.0520 0.0581
9 0.6741 -0.2078 0.0000 0.4977 0.5249
10 -0.2078 -0.6741 0.0000 0.4977 0.5249
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 0.2454 0.7962 0.0000
10 0.7962 -0.2454 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 0.0737 -0.4464 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 -1.2637 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8427 -0.8427 -0.7201 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 -0.5387 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.7962 -0.2454
10 0.0000 0.0000 0.0000 0.0000 -0.2454 -0.7962
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 0.3401 0.3401 -1.9304 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.2867 -0.2126
<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
9 215.5835 -215.5835 0.0000 0.0000
10 -215.5835 215.5835 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 -0.8573 0.8573 0.5715
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 -0.0846 0.0846 0.0564
9 -0.8374 -0.0796 0.0000 0.9170 0.6113
10 -0.0796 -0.8374 0.0000 0.9170 0.6113
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 3.7202 eV 333.27 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.72259
1A -> 4A 0.15632
1B -> 2B 0.72259
1B -> 4B -0.15632
1A <- 2A -0.20084
1B <- 2B 0.20084
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.972449274467
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 9.1427 eV 135.61 nm f=0.5752 <S**2>=0.000
1A -> 2A 0.70036
1A -> 4A 0.15243
1B -> 2B 0.70036
1B -> 4B 0.15243
1A <- 2A -0.10900
1B <- 2B -0.10900
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.6735 eV 106.21 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70611
1B -> 3B 0.70611
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.4655 eV 92.08 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70675
1B -> 3B 0.70675
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.8680 eV 89.40 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.13891
1A -> 4A 0.69319
1B -> 2B -0.13891
1B -> 4B -0.69319
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.5859 eV 85.00 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.35844
1A -> 6A 0.60979
1B -> 5B 0.38824
1B -> 6B -0.59127
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.5859 eV 85.00 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.60979
1A -> 6A -0.35844
1B -> 5B -0.59127
1B -> 6B -0.38824
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.2520 eV 76.29 nm f=0.0548 <S**2>=0.000
1A -> 2A 0.16496
1A -> 4A -0.69273
1B -> 2B 0.16496
1B -> 4B -0.69273
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.1979 eV 72.09 nm f=0.7119 <S**2>=0.000
1A -> 5A -0.25234
1A -> 6A -0.66103
1B -> 5B 0.48114
1B -> 6B -0.51879
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.1979 eV 72.09 nm f=0.7119 <S**2>=0.000
1A -> 5A 0.66103
1A -> 6A -0.25234
1B -> 5B 0.51879
1B -> 6B 0.48114
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 20.1857 eV 61.42 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70593
1B -> 7B -0.70593
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 21.6195 eV 57.35 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.52521
1A -> 9A 0.47316
1B -> 8B 0.59218
1B -> 9B 0.38607
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 21.6195 eV 57.35 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.47316
1A -> 9A 0.52521
1B -> 8B 0.38607
1B -> 9B -0.59218
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 21.8514 eV 56.74 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70577
1B -> 7B -0.70577
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 22.5946 eV 54.87 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.66051
1A -> 9A 0.25240
1B -> 8B -0.41357
1B -> 9B -0.57353
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:22:57 2021, MaxMem= 33554432 cpu: 11.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 16 2.456644
Leave Link 108 at Tue Jan 19 19:22:57 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 Jan 19 19:22:57 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 0.4070593912 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:22:57 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= 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 Jan 19 19:22:57 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:22:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:22:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.09706373574554
Leave Link 401 at Tue Jan 19 19:22:57 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=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.10021152469090
DIIS: error= 2.91D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10021152469090 IErMin= 1 ErrMin= 2.91D-03
ErrMax= 2.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-04 BMatP= 2.79D-04
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.562 Goal= None Shift= 0.000
Gap= 1.562 Goal= None Shift= 0.000
GapD= 1.562 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.28D-05 MaxDP=1.75D-03 OVMax= 7.55D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.10028860767045 Delta-E= -0.000077082980 Rises=F Damp=F
DIIS: error= 2.86D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10028860767045 IErMin= 2 ErrMin= 2.86D-04
ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 2.79D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03
Coeff-Com: 0.634D-01 0.937D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.633D-01 0.937D+00
Gap= 0.289 Goal= None Shift= 0.000
Gap= 0.289 Goal= None Shift= 0.000
RMSDP=1.47D-05 MaxDP=2.78D-04 DE=-7.71D-05 OVMax= 1.16D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.10029022441991 Delta-E= -0.000001616749 Rises=F Damp=F
DIIS: error= 3.09D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.10029022441991 IErMin= 3 ErrMin= 3.09D-05
ErrMax= 3.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 2.91D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.521D-02 0.537D-01 0.952D+00
Coeff: -0.521D-02 0.537D-01 0.952D+00
Gap= 0.289 Goal= None Shift= 0.000
Gap= 0.289 Goal= None Shift= 0.000
RMSDP=1.07D-06 MaxDP=2.06D-05 DE=-1.62D-06 OVMax= 8.93D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.10029052363419 Delta-E= -0.000000299214 Rises=F Damp=F
DIIS: error= 9.88D-07 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10029052363419 IErMin= 1 ErrMin= 9.88D-07
ErrMax= 9.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 3.53D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.289 Goal= None Shift= 0.000
Gap= 0.289 Goal= None Shift= 0.000
RMSDP=1.07D-06 MaxDP=2.06D-05 DE=-2.99D-07 OVMax= 9.63D-07
Cycle 5 Pass 1 IDiag 1:
E= -1.10029052363789 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 2.41D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10029052363789 IErMin= 2 ErrMin= 2.41D-08
ErrMax= 2.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-14 BMatP= 3.53D-11
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= 0.289 Goal= None Shift= 0.000
Gap= 0.289 Goal= None Shift= 0.000
RMSDP=4.70D-09 MaxDP=1.13D-07 DE=-3.70D-12 OVMax= 1.47D-07
SCF Done: E(UB3LYP) = -1.10029052364 A.U. after 5 cycles
NFock= 5 Conv=0.47D-08 -V/T= 2.3116
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.389055455463D-01 PE=-2.803250130211D+00 EE= 4.569946698041D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:22:58 2021, MaxMem= 33554432 cpu: 0.7
(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 0.16363968D+02
**** Warning!!: The largest beta MO coefficient is 0.16363968D+02
Leave Link 801 at Tue Jan 19 19:22:58 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 12 was old state 13
New state 13 was old state 12
Excitation Energies [eV] at current iteration:
Root 1 : 3.159036380778955
Root 2 : 8.862951959848063
Root 3 : 11.590003749277230
Root 4 : 13.367744855742110
Root 5 : 13.622721809230990
Root 6 : 14.458347738023250
Root 7 : 14.458347738033470
Root 8 : 15.904792390497710
Root 9 : 17.040274923559230
Root 10 : 17.040274923573510
Root 11 : 19.716920349213070
Root 12 : 21.269179002705250
Root 13 : 21.269179270630310
Root 14 : 21.445841907318100
Root 15 : 22.269859039607390
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001148444669859
Root 4 not converged, maximum delta is 0.001715172310609
Root 5 not converged, maximum delta is 0.001310734838474
Root 6 not converged, maximum delta is 0.078040717662372
Root 7 not converged, maximum delta is 0.078040717662347
Root 8 not converged, maximum delta is 0.002569308956670
Root 9 has converged.
Root 10 has converged.
Root 11 not converged, maximum delta is 0.002987126202773
Root 12 not converged, maximum delta is 0.428252314171374
Root 13 not converged, maximum delta is 0.428252646989953
Root 14 not converged, maximum delta is 0.003378566778907
Root 15 not converged, maximum delta is 0.002261477068406
Excitation Energies [eV] at current iteration:
Root 1 : 3.158863473209021 Change is -0.000172907569934
Root 2 : 8.862875860159015 Change is -0.000076099689048
Root 3 : 11.589587672433430 Change is -0.000416076843799
Root 4 : 13.367036994079050 Change is -0.000707861663062
Root 5 : 13.621481329915800 Change is -0.001240479315191
Root 6 : 14.458202503489900 Change is -0.000145234533348
Root 7 : 14.458202503499950 Change is -0.000145234533518
Root 8 : 15.903326699346920 Change is -0.001465691150789
Root 9 : 17.039920183711090 Change is -0.000354739848142
Root 10 : 17.039920183725300 Change is -0.000354739848199
Root 11 : 19.712979892919660 Change is -0.003940456293407
Root 12 : 21.268466647298570 Change is -0.000712355406682
Root 13 : 21.268466668994060 Change is -0.000712601636247
Root 14 : 21.439419762673630 Change is -0.006422144644472
Root 15 : 22.269093719377210 Change is -0.000765320230182
Iteration 3 Dimension 82 NMult 60 NNew 22
CISAX will form 22 AO SS matrices at one time.
NMat= 22 NSing= 22 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.330568057775106
Root 7 not converged, maximum delta is 0.330568057775055
Root 8 has converged.
Root 9 not converged, maximum delta is 0.130372207605959
Root 10 not converged, maximum delta is 0.130372207605902
Root 11 has converged.
Root 12 not converged, maximum delta is 0.062146354650551
Root 13 not converged, maximum delta is 0.062155928572872
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.158863431539125 Change is -0.000000041669896
Root 2 : 8.862875819654020 Change is -0.000000040504995
Root 3 : 11.589587279660050 Change is -0.000000392773383
Root 4 : 13.367036918827900 Change is -0.000000075251145
Root 5 : 13.621480835703260 Change is -0.000000494212541
Root 6 : 14.458202018885610 Change is -0.000000484604283
Root 7 : 14.458202018889680 Change is -0.000000484610271
Root 8 : 15.903324650599290 Change is -0.000002048747629
Root 9 : 17.039920089070700 Change is -0.000000094640389
Root 10 : 17.039920089083960 Change is -0.000000094641344
Root 11 : 19.712979310079800 Change is -0.000000582839864
Root 12 : 21.268466461495020 Change is -0.000000185803554
Root 13 : 21.268466503944470 Change is -0.000000165049594
Root 14 : 21.439418957887340 Change is -0.000000804786297
Root 15 : 22.269092172090010 Change is -0.000001547287202
Iteration 4 Dimension 90 NMult 82 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 0.096773851113730
Root 7 not converged, maximum delta is 0.096773851113838
Root 8 has converged.
Root 9 not converged, maximum delta is 0.473310788920244
Root 10 not converged, maximum delta is 0.473310788920163
Root 11 has converged.
Root 12 not converged, maximum delta is 0.001094712868113
Root 13 not converged, maximum delta is 0.001101590005507
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.158863431543133 Change is 0.000000000004008
Root 2 : 8.862875819654418 Change is 0.000000000000399
Root 3 : 11.589587279660180 Change is 0.000000000000134
Root 4 : 13.367036918827970 Change is 0.000000000000074
Root 5 : 13.621480835703350 Change is 0.000000000000091
Root 6 : 14.458202017783330 Change is -0.000000001102286
Root 7 : 14.458202017784660 Change is -0.000000001105023
Root 8 : 15.903324650599290 Change is -0.000000000000003
Root 9 : 17.039918775135820 Change is -0.000001313934877
Root 10 : 17.039918775142370 Change is -0.000001313941593
Root 11 : 19.712979310079840 Change is 0.000000000000042
Root 12 : 21.268466461060280 Change is -0.000000000434732
Root 13 : 21.268466461452960 Change is -0.000000042491511
Root 14 : 21.439418957887370 Change is 0.000000000000033
Root 15 : 22.269092157721570 Change is -0.000000014368441
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.132 Y2= 0.132 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= 1.034 Y2= 0.034 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= 1.001 Y2= 0.001 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= 1.003 Y2= 0.003 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= 5 X2= 1.004 Y2= 0.004 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.017 Y2= 0.017 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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 1.6379 2.6828 0.5825
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 0.3290 0.1082 0.0422
9 1.1286 0.6655 0.0000 1.7166 0.7166
10 -0.6655 1.1286 0.0000 1.7166 0.7166
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 -0.5300 0.2809 0.5750
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 -0.1993 0.0397 0.0453
9 -0.6039 -0.3561 0.0000 0.4915 0.5233
10 0.3561 -0.6039 0.0000 0.4915 0.5233
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 0.4374 -0.7418 0.0000
10 0.7418 0.4374 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 0.0790 -0.4783 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 -1.3020 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8517 -0.8517 -0.7252 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 -0.4896 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.7418 -0.4374
10 0.0000 0.0000 0.0000 0.0000 0.4374 -0.7418
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 0.3304 0.3304 -1.9639 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.2985 -0.2145
<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 -349.0885 349.0886 0.0000 0.0000
10 349.0886 -349.0885 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 -0.8681 0.8681 0.5787
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 -0.0656 0.0656 0.0437
9 -0.6816 -0.2370 0.0000 0.9186 0.6124
10 -0.2370 -0.6816 0.0000 0.9186 0.6124
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 3.1589 eV 392.50 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.73498
1A -> 4A 0.15558
1B -> 2B 0.73498
1B -> 4B -0.15558
1A <- 2A -0.23855
1B <- 2B 0.23855
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.984204423506
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 8.8629 eV 139.89 nm f=0.5825 <S**2>=0.000
1A -> 2A 0.70212
1A -> 4A 0.15262
1B -> 2B 0.70212
1B -> 4B 0.15262
1A <- 2A -0.11962
1B <- 2B -0.11962
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.5896 eV 106.98 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70615
1B -> 3B 0.70615
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.3670 eV 92.75 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70672
1B -> 3B 0.70672
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.6215 eV 91.02 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.13371
1A -> 4A 0.69430
1B -> 2B -0.13371
1B -> 4B -0.69430
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.4582 eV 85.75 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.48233
1A -> 6A 0.51742
1B -> 5B -0.48242
1B -> 6B -0.51733
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.4582 eV 85.75 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.51742
1A -> 6A -0.48233
1B -> 5B -0.51733
1B -> 6B 0.48242
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.9033 eV 77.96 nm f=0.0422 <S**2>=0.000
1A -> 2A 0.16654
1A -> 4A -0.69274
1B -> 2B 0.16654
1B -> 4B -0.69274
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.0399 eV 72.76 nm f=0.7166 <S**2>=0.000
1A -> 5A 0.44445
1A -> 6A 0.55055
1B -> 5B 0.44455
1B -> 6B 0.55046
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.0399 eV 72.76 nm f=0.7166 <S**2>=0.000
1A -> 5A 0.55055
1A -> 6A -0.44445
1B -> 5B 0.55046
1B -> 6B -0.44455
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 19.7130 eV 62.89 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70593
1B -> 7B -0.70593
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 21.2685 eV 58.29 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.46906
1A -> 9A -0.52889
1B -> 8B -0.46909
1B -> 9B 0.52887
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 21.2685 eV 58.29 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.52889
1A -> 9A -0.46906
1B -> 8B 0.52887
1B -> 9B 0.46909
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 21.4394 eV 57.83 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70583
1B -> 7B -0.70583
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 22.2691 eV 55.68 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.45800
1A -> 9A -0.53873
1B -> 8B -0.45797
1B -> 9B -0.53875
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:23:10 2021, MaxMem= 33554432 cpu: 11.3
(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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:23:11 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= 6.51D-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.
Leave Link 302 at Tue Jan 19 19:23:11 2021, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:23:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:23:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.08851561275559
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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=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.09150929078240
DIIS: error= 2.76D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.09150929078240 IErMin= 1 ErrMin= 2.76D-03
ErrMax= 2.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-04 BMatP= 2.36D-04
IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.528 Goal= None Shift= 0.000
Gap= 1.528 Goal= None Shift= 0.000
GapD= 1.528 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=8.94D-05 MaxDP=1.73D-03 OVMax= 7.09D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.09157647521036 Delta-E= -0.000067184428 Rises=F Damp=F
DIIS: error= 2.52D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.09157647521036 IErMin= 2 ErrMin= 2.52D-04
ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 2.36D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03
Coeff-Com: 0.616D-01 0.938D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.614D-01 0.939D+00
Gap= 0.275 Goal= None Shift= 0.000
Gap= 0.275 Goal= None Shift= 0.000
RMSDP=1.38D-05 MaxDP=2.64D-04 DE=-6.72D-05 OVMax= 1.05D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.09157779005153 Delta-E= -0.000001314841 Rises=F Damp=F
DIIS: error= 2.71D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.09157779005153 IErMin= 3 ErrMin= 2.71D-05
ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.30D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.499D-02 0.513D-01 0.954D+00
Coeff: -0.499D-02 0.513D-01 0.954D+00
Gap= 0.275 Goal= None Shift= 0.000
Gap= 0.275 Goal= None Shift= 0.000
RMSDP=9.58D-07 MaxDP=1.89D-05 DE=-1.31D-06 OVMax= 7.85D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.09157829556952 Delta-E= -0.000000505518 Rises=F Damp=F
DIIS: error= 3.38D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.09157829556952 IErMin= 1 ErrMin= 3.38D-06
ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 3.00D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.275 Goal= None Shift= 0.000
Gap= 0.275 Goal= None Shift= 0.000
RMSDP=9.58D-07 MaxDP=1.89D-05 DE=-5.06D-07 OVMax= 9.25D-07
Cycle 5 Pass 1 IDiag 1:
E= -1.09157829557902 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 7.08D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.09157829557902 IErMin= 2 ErrMin= 7.08D-08
ErrMax= 7.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 3.00D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.265D-01 0.103D+01
Coeff: -0.265D-01 0.103D+01
Gap= 0.275 Goal= None Shift= 0.000
Gap= 0.275 Goal= None Shift= 0.000
RMSDP=3.15D-09 MaxDP=6.17D-08 DE=-9.51D-12 OVMax= 9.53D-08
SCF Done: E(UB3LYP) = -1.09157829558 A.U. after 5 cycles
NFock= 5 Conv=0.32D-08 -V/T= 2.3203
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.267851919087D-01 PE=-2.757125354597D+00 EE= 4.467787496352D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:23:12 2021, MaxMem= 33554432 cpu: 0.7
(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 0.15530821D+02
**** Warning!!: The largest beta MO coefficient is 0.15530821D+02
Leave Link 801 at Tue Jan 19 19:23:12 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.589604719883210
Root 2 : 8.591119709492016
Root 3 : 11.513221833173430
Root 4 : 13.275667071139120
Root 5 : 13.394979560702140
Root 6 : 14.344777753730710
Root 7 : 14.344777753741070
Root 8 : 15.580856392612660
Root 9 : 16.894805488581360
Root 10 : 16.894805488593400
Root 11 : 19.251751201639140
Root 12 : 20.931955874602940
Root 13 : 20.931957952681680
Root 14 : 21.039011410126770
Root 15 : 21.957460404690290
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001219805508999
Root 4 not converged, maximum delta is 0.001668738817847
Root 5 not converged, maximum delta is 0.001252259141898
Root 6 not converged, maximum delta is 0.070977683689153
Root 7 not converged, maximum delta is 0.070977683689102
Root 8 not converged, maximum delta is 0.001973989099268
Root 9 not converged, maximum delta is 0.001249338036882
Root 10 not converged, maximum delta is 0.001249338036898
Root 11 not converged, maximum delta is 0.002337473143197
Root 12 not converged, maximum delta is 0.375649151183296
Root 13 not converged, maximum delta is 0.375630141419496
Root 14 not converged, maximum delta is 0.003146871595252
Root 15 not converged, maximum delta is 0.002232392554592
Excitation Energies [eV] at current iteration:
Root 1 : 2.589454682094827 Change is -0.000150037788383
Root 2 : 8.591057140292543 Change is -0.000062569199474
Root 3 : 11.512836958089530 Change is -0.000384875083899
Root 4 : 13.274990199984790 Change is -0.000676871154330
Root 5 : 13.394421395231940 Change is -0.000558165470198
Root 6 : 14.344599720550010 Change is -0.000178033180698
Root 7 : 14.344599720560200 Change is -0.000178033180865
Root 8 : 15.580159596105040 Change is -0.000696796507626
Root 9 : 16.894426702658250 Change is -0.000378785923110
Root 10 : 16.894426702670260 Change is -0.000378785923137
Root 11 : 19.248874649015000 Change is -0.002876552624149
Root 12 : 20.931367363655330 Change is -0.000588510947608
Root 13 : 20.931367484604110 Change is -0.000590468077577
Root 14 : 21.033802035965750 Change is -0.005209374161020
Root 15 : 21.956732160900230 Change is -0.000728243790057
Iteration 3 Dimension 86 NMult 60 NNew 26
CISAX will form 26 AO SS matrices at one time.
NMat= 26 NSing= 26 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.295379508030664
Root 7 not converged, maximum delta is 0.295379508030430
Root 8 has converged.
Root 9 not converged, maximum delta is 0.375728874270206
Root 10 not converged, maximum delta is 0.375728874270179
Root 11 has converged.
Root 12 not converged, maximum delta is 0.459549939135391
Root 13 not converged, maximum delta is 0.459553557098296
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.589454668639386 Change is -0.000000013455441
Root 2 : 8.591057120912387 Change is -0.000000019380155
Root 3 : 11.512836429703600 Change is -0.000000528385929
Root 4 : 13.274990109147800 Change is -0.000000090836987
Root 5 : 13.394421025033500 Change is -0.000000370198445
Root 6 : 14.344599282424830 Change is -0.000000438125177
Root 7 : 14.344599282430380 Change is -0.000000438129823
Root 8 : 15.580157511169410 Change is -0.000002084935624
Root 9 : 16.894426115463740 Change is -0.000000587194508
Root 10 : 16.894426115468830 Change is -0.000000587201429
Root 11 : 19.248874323800570 Change is -0.000000325214426
Root 12 : 20.931366825394290 Change is -0.000000538261036
Root 13 : 20.931366839834890 Change is -0.000000644769220
Root 14 : 21.033801164927330 Change is -0.000000871038418
Root 15 : 21.956731319237780 Change is -0.000000841662453
Iteration 4 Dimension 92 NMult 86 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 has converged.
Root 6 not converged, maximum delta is 0.229561115805666
Root 7 not converged, maximum delta is 0.229561115805611
Root 8 has converged.
New state 9 was old state 10
Root 9 not converged, maximum delta is 0.246761319691044
New state 10 was old state 9
Root 10 not converged, maximum delta is 0.246761319690817
Root 11 has converged.
Root 12 not converged, maximum delta is 0.027951193013606
Root 13 not converged, maximum delta is 0.027952121044399
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.589454668639100 Change is -0.000000000000286
Root 2 : 8.591057120912502 Change is 0.000000000000115
Root 3 : 11.512836429703550 Change is -0.000000000000050
Root 4 : 13.274990109147680 Change is -0.000000000000124
Root 5 : 13.394421025033540 Change is 0.000000000000036
Root 6 : 14.344599281032550 Change is -0.000000001392275
Root 7 : 14.344599281042190 Change is -0.000000001388188
Root 8 : 15.580157511169320 Change is -0.000000000000091
Root 9 : 16.894426114295560 Change is -0.000000001173275
Root 10 : 16.894426114299660 Change is -0.000000001164079
Root 11 : 19.248874323800550 Change is -0.000000000000021
Root 12 : 20.931366823008720 Change is -0.000000002385570
Root 13 : 20.931366823873680 Change is -0.000000015961210
Root 14 : 21.033801164927370 Change is 0.000000000000036
Root 15 : 21.956730995296180 Change is -0.000000323941594
Iteration 5 Dimension 93 NMult 92 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 not converged, maximum delta is 0.105169336056078
Root 7 not converged, maximum delta is 0.105169336056279
Root 8 has converged.
Root 9 not converged, maximum delta is 0.048987072603582
Root 10 not converged, maximum delta is 0.048987072603525
Root 11 has converged.
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.134040736214967
New state 13 was old state 12
Root 13 not converged, maximum delta is 0.134041086336163
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.589454668642783 Change is 0.000000000003683
Root 2 : 8.591057120912463 Change is -0.000000000000039
Root 3 : 11.512836429703550 Change is 0.000000000000008
Root 4 : 13.274990109147690 Change is 0.000000000000014
Root 5 : 13.394421025033450 Change is -0.000000000000086
Root 6 : 14.344599281033930 Change is 0.000000000001381
Root 7 : 14.344599281041440 Change is -0.000000000000749
Root 8 : 15.580157511169370 Change is 0.000000000000042
Root 9 : 16.894426114296870 Change is 0.000000000001314
Root 10 : 16.894426114298790 Change is -0.000000000000870
Root 11 : 19.248874323800440 Change is -0.000000000000115
Root 12 : 20.931366822972560 Change is -0.000000000901116
Root 13 : 20.931366823007880 Change is -0.000000000000840
Root 14 : 21.033801164927390 Change is 0.000000000000018
Root 15 : 21.956730984015370 Change is -0.000000011280813
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.191 Y2= 0.191 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= 1.039 Y2= 0.039 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= 1.001 Y2= 0.001 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= 4 X2= 1.002 Y2= 0.002 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= 1.005 Y2= 0.005 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.018 Y2= 0.018 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= 1.002 Y2= 0.002 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= 10 X2= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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=-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 1.6710 2.7923 0.5877
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 0.2867 0.0822 0.0314
9 -0.9459 0.9204 0.0000 1.7420 0.7210
10 0.9204 0.9459 0.0000 1.7420 0.7210
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 -0.5241 0.2746 0.5799
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 -0.1717 0.0295 0.0343
9 0.4994 -0.4859 0.0000 0.4855 0.5213
10 -0.4859 -0.4994 0.0000 0.4855 0.5213
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 0.6198 0.6370 0.0000
10 0.6370 -0.6198 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 0.0843 -0.5108 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 -1.3369 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8600 -0.8600 -0.7302 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 -0.4381 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.6370 -0.6198
10 0.0000 0.0000 0.0000 0.0000 -0.6198 -0.6370
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 0.3204 0.3204 -1.9969 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.3104 -0.2163
<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
9 414.6336 -414.6336 0.0000 0.0000
10 -414.6336 414.6336 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 -0.8757 0.8757 0.5838
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 -0.0492 0.0492 0.0328
9 -0.4724 -0.4473 0.0000 0.9197 0.6131
10 -0.4473 -0.4724 0.0000 0.9197 0.6131
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 2.5895 eV 478.80 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.75414
1A -> 4A 0.15703
1B -> 2B 0.75414
1B -> 4B -0.15703
1A <- 2A -0.28991
1B <- 2B 0.28991
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.996417583359
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 8.5911 eV 144.32 nm f=0.5877 <S**2>=0.000
1A -> 2A 0.70428
1A -> 4A 0.15190
1B -> 2B 0.70428
1B -> 4B 0.15190
1A <- 2A -0.13058
1B <- 2B -0.13058
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.5128 eV 107.69 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70618
1B -> 3B 0.70618
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.2750 eV 93.40 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70669
1B -> 3B 0.70669
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.3944 eV 92.56 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.12871
1A -> 4A 0.69532
1B -> 2B -0.12871
1B -> 4B -0.69532
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.3446 eV 86.43 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70430
1B -> 5B -0.70433
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.3446 eV 86.43 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70430
1B -> 6B -0.70433
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.5802 eV 79.58 nm f=0.0314 <S**2>=0.000
1A -> 2A 0.16722
1A -> 4A -0.69293
1B -> 2B 0.16722
1B -> 4B -0.69293
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.8944 eV 73.39 nm f=0.7210 <S**2>=0.000
1A -> 5A 0.65241
1A -> 6A -0.27384
1B -> 5B -0.27416
1B -> 6B 0.65228
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.8944 eV 73.39 nm f=0.7210 <S**2>=0.000
1A -> 5A 0.27384
1A -> 6A 0.65241
1B -> 5B 0.65228
1B -> 6B 0.27416
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 19.2489 eV 64.41 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70594
1B -> 7B -0.70594
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 20.9314 eV 59.23 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.31735
1A -> 9A -0.63171
1B -> 8B 0.31864
1B -> 9B 0.63107
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 20.9314 eV 59.23 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.63171
1A -> 9A 0.31735
1B -> 8B 0.63107
1B -> 9B -0.31864
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 21.0338 eV 58.95 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70587
1B -> 7B -0.70587
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 21.9567 eV 56.47 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.62258
1A -> 9A -0.33524
1B -> 8B -0.62326
1B -> 9B -0.33398
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 18 2.645617
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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 1.400000( 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
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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 0.3779837204 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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= 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:23:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:23:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.08025478065608
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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=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.08300933591817
DIIS: error= 2.61D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.08300933591817 IErMin= 1 ErrMin= 2.61D-03
ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 2.00D-04
IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.503 Goal= None Shift= 0.000
Gap= 1.503 Goal= None Shift= 0.000
GapD= 1.503 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=8.60D-05 MaxDP=1.70D-03 OVMax= 6.66D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.08306789506754 Delta-E= -0.000058559149 Rises=F Damp=F
DIIS: error= 2.27D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.08306789506754 IErMin= 2 ErrMin= 2.27D-04
ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 2.00D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03
Coeff-Com: 0.599D-01 0.940D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.598D-01 0.940D+00
Gap= 0.261 Goal= None Shift= 0.000
Gap= 0.261 Goal= None Shift= 0.000
RMSDP=1.30D-05 MaxDP=2.51D-04 DE=-5.86D-05 OVMax= 9.51D-04
Cycle 3 Pass 0 IDiag 1:
E= -1.08306896427788 Delta-E= -0.000001069210 Rises=F Damp=F
DIIS: error= 2.36D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.08306896427788 IErMin= 3 ErrMin= 2.36D-05
ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.82D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.477D-02 0.488D-01 0.956D+00
Coeff: -0.477D-02 0.488D-01 0.956D+00
Gap= 0.261 Goal= None Shift= 0.000
Gap= 0.261 Goal= None Shift= 0.000
RMSDP=8.54D-07 MaxDP=1.73D-05 DE=-1.07D-06 OVMax= 6.87D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.08306904375081 Delta-E= -0.000000079473 Rises=F Damp=F
DIIS: error= 6.23D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.08306904375081 IErMin= 1 ErrMin= 6.23D-06
ErrMax= 6.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-10 BMatP= 8.18D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.261 Goal= None Shift= 0.000
Gap= 0.261 Goal= None Shift= 0.000
RMSDP=8.54D-07 MaxDP=1.73D-05 DE=-7.95D-08 OVMax= 1.61D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.08306904377472 Delta-E= -0.000000000024 Rises=F Damp=F
DIIS: error= 1.41D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.08306904377472 IErMin= 2 ErrMin= 1.41D-07
ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-13 BMatP= 8.18D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.232D-01 0.102D+01
Coeff: -0.232D-01 0.102D+01
Gap= 0.261 Goal= None Shift= 0.000
Gap= 0.261 Goal= None Shift= 0.000
RMSDP=4.17D-09 MaxDP=4.85D-08 DE=-2.39D-11 OVMax= 1.68D-07
SCF Done: E(UB3LYP) = -1.08306904377 A.U. after 5 cycles
NFock= 5 Conv=0.42D-08 -V/T= 2.3270
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.161847220603D-01 PE=-2.714217200882D+00 EE= 4.369797146258D-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 0.14730798D+02
**** Warning!!: The largest beta MO coefficient is 0.14730798D+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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 4 was old state 5
New state 5 was old state 4
Excitation Energies [eV] at current iteration:
Root 1 : 1.987805585517608
Root 2 : 8.327281238920127
Root 3 : 11.442984586977910
Root 4 : 13.185415976960910
Root 5 : 13.189433569320170
Root 6 : 14.244295929746030
Root 7 : 14.244295929756460
Root 8 : 15.281759359499970
Root 9 : 16.760966664904760
Root 10 : 16.760966664916080
Root 11 : 18.799218691009650
Root 12 : 20.608075534029900
Root 13 : 20.608083239283890
Root 14 : 20.642670578534720
Root 15 : 21.657325877346580
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001273869597701
Root 4 not converged, maximum delta is 0.001392331625997
Root 5 not converged, maximum delta is 0.001712946248157
Root 6 not converged, maximum delta is 0.273077904097272
Root 7 not converged, maximum delta is 0.273077904097196
Root 8 not converged, maximum delta is 0.001725155435380
Root 9 not converged, maximum delta is 0.100267608448512
Root 10 not converged, maximum delta is 0.100267608448478
Root 11 not converged, maximum delta is 0.002407040127265
New state 12 was old state 13
Root 12 not converged, maximum delta is 0.004817810775801
New state 13 was old state 12
Root 13 not converged, maximum delta is 0.004817372952793
Root 14 not converged, maximum delta is 0.003197813252544
Root 15 not converged, maximum delta is 0.001955893686495
Excitation Energies [eV] at current iteration:
Root 1 : 1.987668015486598 Change is -0.000137570031009
Root 2 : 8.327212554089837 Change is -0.000068684830290
Root 3 : 11.442603209328190 Change is -0.000381377649723
Root 4 : 13.185050446636340 Change is -0.000365530324574
Root 5 : 13.188766228601340 Change is -0.000667340718831
Root 6 : 14.244096197041030 Change is -0.000199732704997
Root 7 : 14.244096197048440 Change is -0.000199732708015
Root 8 : 15.281302542860510 Change is -0.000456816639458
Root 9 : 16.760570447110830 Change is -0.000396217793938
Root 10 : 16.760570447121800 Change is -0.000396217794280
Root 11 : 18.796868148253960 Change is -0.002350542755698
Root 12 : 20.607481870406480 Change is -0.000601368877408
Root 13 : 20.607481916160150 Change is -0.000593617869744
Root 14 : 20.638645005737960 Change is -0.004025572796757
Root 15 : 21.656656014838240 Change is -0.000669862508343
Iteration 3 Dimension 86 NMult 60 NNew 26
CISAX will form 26 AO SS matrices at one time.
NMat= 26 NSing= 26 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.496823857898651
Root 7 not converged, maximum delta is 0.496823857898525
Root 8 has converged.
New state 9 was old state 10
Root 9 not converged, maximum delta is 0.435177032549843
New state 10 was old state 9
Root 10 not converged, maximum delta is 0.435177032549800
Root 11 has converged.
Root 12 not converged, maximum delta is 0.111097365349168
Root 13 not converged, maximum delta is 0.111096272979559
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.987667982886539 Change is -0.000000032600060
Root 2 : 8.327212540015031 Change is -0.000000014074806
Root 3 : 11.442602812695220 Change is -0.000000396632970
Root 4 : 13.185050116557530 Change is -0.000000330078811
Root 5 : 13.188766094089190 Change is -0.000000134512150
Root 6 : 14.244096086728740 Change is -0.000000110312292
Root 7 : 14.244096086737360 Change is -0.000000110311084
Root 8 : 15.281301143529900 Change is -0.000001399330607
Root 9 : 16.760568245849030 Change is -0.000002201272771
Root 10 : 16.760568245850910 Change is -0.000002201259923
Root 11 : 18.796867765668100 Change is -0.000000382585856
Root 12 : 20.607481458964430 Change is -0.000000411442049
Root 13 : 20.607481471413630 Change is -0.000000444746524
Root 14 : 20.638644385006540 Change is -0.000000620731423
Root 15 : 21.656654988691410 Change is -0.000001026146829
Iteration 4 Dimension 88 NMult 86 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
DSYEVD-2 returned Info= 177 IAlg= 4 N= 88 NDim= 88 NE2= 275984 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 0.219854206166328
Root 7 not converged, maximum delta is 0.219854206166269
Root 8 has converged.
Root 9 not converged, maximum delta is 0.431873533247272
Root 10 not converged, maximum delta is 0.431873533247278
Root 11 has converged.
Root 12 not converged, maximum delta is 0.032646187105229
Root 13 not converged, maximum delta is 0.032648201322188
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.987667982885754 Change is -0.000000000000784
Root 2 : 8.327212540015530 Change is 0.000000000000500
Root 3 : 11.442602812695320 Change is 0.000000000000107
Root 4 : 13.185050116557510 Change is -0.000000000000021
Root 5 : 13.188766094089180 Change is -0.000000000000015
Root 6 : 14.244096086727940 Change is -0.000000000000801
Root 7 : 14.244096086738260 Change is 0.000000000000900
Root 8 : 15.281301143529960 Change is 0.000000000000057
Root 9 : 16.760568245844250 Change is -0.000000000004776
Root 10 : 16.760568245855640 Change is 0.000000000004731
Root 11 : 18.796867765668070 Change is -0.000000000000030
Root 12 : 20.607481458422570 Change is -0.000000000541859
Root 13 : 20.607481459126040 Change is -0.000000012287588
Root 14 : 20.638644385006530 Change is -0.000000000000009
Root 15 : 21.656654451522990 Change is -0.000000537168420
Iteration 5 Dimension 91 NMult 88 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 not converged, maximum delta is 0.427056223814529
Root 7 not converged, maximum delta is 0.427056223814449
Root 8 has converged.
Root 9 not converged, maximum delta is 0.110559214006374
Root 10 not converged, maximum delta is 0.110559214006368
Root 11 has converged.
Root 12 not converged, maximum delta is 0.101090491497616
Root 13 not converged, maximum delta is 0.101090519288821
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.987667982887366 Change is 0.000000000001611
Root 2 : 8.327212540014104 Change is -0.000000000001427
Root 3 : 11.442602812695220 Change is -0.000000000000100
Root 4 : 13.185050116557520 Change is 0.000000000000015
Root 5 : 13.188766094089230 Change is 0.000000000000057
Root 6 : 14.244096086731240 Change is 0.000000000003299
Root 7 : 14.244096086734720 Change is -0.000000000003538
Root 8 : 15.281301143529900 Change is -0.000000000000057
Root 9 : 16.760568245365530 Change is -0.000000000478719
Root 10 : 16.760568245376090 Change is -0.000000000479544
Root 11 : 18.796867765668050 Change is -0.000000000000015
Root 12 : 20.607481458420280 Change is -0.000000000002296
Root 13 : 20.607481458463650 Change is -0.000000000662394
Root 14 : 20.638644385006510 Change is -0.000000000000024
Root 15 : 21.656654450983050 Change is -0.000000000539932
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.300 Y2= 0.300 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= 1.046 Y2= 0.046 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= 1.001 Y2= 0.001 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= 1.005 Y2= 0.005 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.019 Y2= 0.019 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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 1.7018 2.8960 0.5908
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 0.2444 0.0597 0.0224
9 -1.2722 0.3840 0.0000 1.7658 0.7251
10 0.3840 1.2722 0.0000 1.7658 0.7251
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 -0.5172 0.2675 0.5828
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 -0.1453 0.0211 0.0251
9 0.6631 -0.2001 0.0000 0.4797 0.5192
10 -0.2001 -0.6631 0.0000 0.4797 0.5192
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 0.2648 0.8771 0.0000
10 0.8771 -0.2648 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 0.0898 -0.5439 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 -1.3684 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 -0.8677 -0.8677 -0.7351 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 -0.3845 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.8771 -0.2648
10 0.0000 0.0000 0.0000 0.0000 -0.2648 -0.8771
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 0.3101 0.3101 -2.0295 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 -1.3221 -0.2183
<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
9 238.1820 -238.1820 0.0000 0.0000
10 -238.1820 238.1820 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 -0.8802 0.8802 0.5868
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 -0.0355 0.0355 0.0237
9 -0.8435 -0.0769 0.0000 0.9204 0.6136
10 -0.0769 -0.8435 0.0000 0.9204 0.6136
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 1.9877 eV 623.77 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.78835
1A -> 4A 0.16292
1B -> 2B 0.78835
1B -> 4B -0.16292
1A <- 2A -0.36817
1A <- 4A 0.11441
1B <- 2B 0.36817
1B <- 4B -0.11441
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.01002358629
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 8.3272 eV 148.89 nm f=0.5908 <S**2>=0.000
1A -> 2A 0.70683
1A -> 4A 0.15041
1B -> 2B 0.70683
1B -> 4B 0.15041
1A <- 2A -0.14185
1B <- 2B -0.14185
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.4426 eV 108.35 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70622
1B -> 3B 0.70622
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 13.1851 eV 94.03 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.12396
1A -> 4A 0.69626
1B -> 2B -0.12396
1B -> 4B -0.69626
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 13.1888 eV 94.01 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70666
1B -> 3B 0.70666
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.2441 eV 87.04 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.41675
1A -> 6A -0.57162
1B -> 5B -0.41623
1B -> 6B 0.57199
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.2441 eV 87.04 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.57162
1A -> 6A 0.41675
1B -> 5B -0.57199
1B -> 6B -0.41623
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.2813 eV 81.13 nm f=0.0224 <S**2>=0.000
1A -> 2A 0.16715
1A -> 4A -0.69327
1B -> 2B 0.16715
1B -> 4B -0.69327
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.7606 eV 73.97 nm f=0.7251 <S**2>=0.000
1A -> 6A -0.70328
1B -> 6B -0.70335
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.7606 eV 73.97 nm f=0.7251 <S**2>=0.000
1A -> 5A 0.70328
1B -> 5B 0.70335
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 18.7969 eV 65.96 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70596
1B -> 7B -0.70596
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 20.6075 eV 60.16 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.23856
1A -> 9A -0.66549
1B -> 8B -0.23796
1B -> 9B 0.66571
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 20.6075 eV 60.16 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.66549
1A -> 9A -0.23856
1B -> 8B 0.66571
1B -> 9B 0.23796
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 20.6386 eV 60.07 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 15: 1.000-?Sym 21.6567 eV 57.25 nm f=0.0000 <S**2>=0.000
1A -> 9A -0.70307
1B -> 9B -0.70300
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:23:39 2021, MaxMem= 33554432 cpu: 12.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 19 2.740103
Leave Link 108 at Tue Jan 19 19:23:39 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 1.450000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.450000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 477.0084188 477.0084188
Leave Link 202 at Tue Jan 19 19:23:39 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 0.3649497990 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:23:39 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= 8.19D-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.
Leave Link 302 at Tue Jan 19 19:23:39 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:23:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:23:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.07229583658585
Leave Link 401 at Tue Jan 19 19:23:40 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=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.07474037797758
DIIS: error= 2.46D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.07474037797758 IErMin= 1 ErrMin= 2.46D-03
ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 1.69D-04
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.488 Goal= None Shift= 0.000
Gap= 1.488 Goal= None Shift= 0.000
GapD= 1.488 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=8.26D-05 MaxDP=1.67D-03 OVMax= 6.25D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.07479144752386 Delta-E= -0.000051069546 Rises=F Damp=F
DIIS: error= 2.03D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.07479144752386 IErMin= 2 ErrMin= 2.03D-04
ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.69D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03
Coeff-Com: 0.585D-01 0.941D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.584D-01 0.942D+00
Gap= 0.248 Goal= None Shift= 0.000
Gap= 0.248 Goal= None Shift= 0.000
RMSDP=1.22D-05 MaxDP=2.37D-04 DE=-5.11D-05 OVMax= 8.63D-04
Cycle 3 Pass 0 IDiag 1:
E= -1.07479231745137 Delta-E= -0.000000869928 Rises=F Damp=F
DIIS: error= 2.05D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.07479231745137 IErMin= 3 ErrMin= 2.05D-05
ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.45D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.456D-02 0.460D-01 0.959D+00
Coeff: -0.456D-02 0.460D-01 0.959D+00
Gap= 0.248 Goal= None Shift= 0.000
Gap= 0.248 Goal= None Shift= 0.000
RMSDP=7.58D-07 MaxDP=1.56D-05 DE=-8.70D-07 OVMax= 5.99D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.07479213615830 Delta-E= 0.000000181293 Rises=F Damp=F
DIIS: error= 4.92D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.07479213615830 IErMin= 1 ErrMin= 4.92D-06
ErrMax= 4.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-10 BMatP= 6.62D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.248 Goal= None Shift= 0.000
Gap= 0.248 Goal= None Shift= 0.000
RMSDP=7.58D-07 MaxDP=1.56D-05 DE= 1.81D-07 OVMax= 2.24D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.07479213618286 Delta-E= -0.000000000025 Rises=F Damp=F
DIIS: error= 1.15D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.07479213618286 IErMin= 2 ErrMin= 1.15D-07
ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-13 BMatP= 6.62D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.243D-01 0.102D+01
Coeff: -0.243D-01 0.102D+01
Gap= 0.248 Goal= None Shift= 0.000
Gap= 0.248 Goal= None Shift= 0.000
RMSDP=3.92D-09 MaxDP=4.37D-08 DE=-2.46D-11 OVMax= 2.53D-07
SCF Done: E(UB3LYP) = -1.07479213618 A.U. after 5 cycles
NFock= 5 Conv=0.39D-08 -V/T= 2.3319
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.069642118709D-01 PE=-2.674279916168D+00 EE= 4.275737690864D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:23:41 2021, MaxMem= 33554432 cpu: 0.7
(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 0.13982997D+02
**** Warning!!: The largest beta MO coefficient is 0.13982997D+02
Leave Link 801 at Tue Jan 19 19:23:41 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 12 was old state 14
New state 13 was old state 12
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : 1.284833875820186
Root 2 : 8.071385250667333
Root 3 : 11.378642877001440
Root 4 : 12.992191234047380
Root 5 : 13.108512333290850
Root 6 : 14.155984109842740
Root 7 : 14.155984109852660
Root 8 : 15.005828412740050
Root 9 : 16.638034920150740
Root 10 : 16.638034920162720
Root 11 : 18.362155731295190
Root 12 : 20.261078173869490
Root 13 : 20.296813473652790
Root 14 : 20.296813498977020
Root 15 : 21.368886815402920
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001531056601779
Root 5 not converged, maximum delta is 0.001747247227782
Root 6 not converged, maximum delta is 0.180930067552178
Root 7 not converged, maximum delta is 0.180930067552160
Root 8 not converged, maximum delta is 0.001465785380271
Root 9 not converged, maximum delta is 0.001585394703430
Root 10 not converged, maximum delta is 0.001585394703431
Root 11 not converged, maximum delta is 0.002638787171101
Root 12 not converged, maximum delta is 0.003388725081217
Root 13 not converged, maximum delta is 0.199857933246246
Root 14 not converged, maximum delta is 0.199809105736731
Root 15 not converged, maximum delta is 0.001697190607895
Excitation Energies [eV] at current iteration:
Root 1 : 1.284661886148601 Change is -0.000171989671584
Root 2 : 8.071265657100868 Change is -0.000119593566465
Root 3 : 11.378278898526220 Change is -0.000363978475222
Root 4 : 12.991821513573330 Change is -0.000369720474050
Root 5 : 13.107870995982210 Change is -0.000641337308641
Root 6 : 14.155720838700020 Change is -0.000263271142720
Root 7 : 14.155720838707920 Change is -0.000263271144738
Root 8 : 15.005423963853040 Change is -0.000404448887007
Root 9 : 16.637584142281830 Change is -0.000450777868910
Root 10 : 16.637584142293700 Change is -0.000450777869021
Root 11 : 18.360280223997160 Change is -0.001875507298029
Root 12 : 20.257951205167070 Change is -0.003126968702418
Root 13 : 20.296250862141250 Change is -0.000562611511542
Root 14 : 20.296250872752290 Change is -0.000562626224723
Root 15 : 21.368255630011130 Change is -0.000631185391786
Iteration 3 Dimension 84 NMult 60 NNew 24
CISAX will form 24 AO SS matrices at one time.
NMat= 24 NSing= 24 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.027039424080900
Root 7 not converged, maximum delta is 0.027039424080949
Root 8 has converged.
Root 9 not converged, maximum delta is 0.059410303587215
Root 10 not converged, maximum delta is 0.059410303587259
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.306117898078718
Root 14 not converged, maximum delta is 0.306136378855253
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.284661825784537 Change is -0.000000060364065
Root 2 : 8.071265613792583 Change is -0.000000043308284
Root 3 : 11.378278503699140 Change is -0.000000394827069
Root 4 : 12.991821288581220 Change is -0.000000224992104
Root 5 : 13.107870758100250 Change is -0.000000237881962
Root 6 : 14.155720063252280 Change is -0.000000775447742
Root 7 : 14.155720063260690 Change is -0.000000775447234
Root 8 : 15.005422830604670 Change is -0.000001133248370
Root 9 : 16.637581522372580 Change is -0.000002619909243
Root 10 : 16.637581522384530 Change is -0.000002619909173
Root 11 : 18.360279446938800 Change is -0.000000777058362
Root 12 : 20.257950760708630 Change is -0.000000444458437
Root 13 : 20.296250264092810 Change is -0.000000598048437
Root 14 : 20.296250300747050 Change is -0.000000572005242
Root 15 : 21.368254791999330 Change is -0.000000838011804
Iteration 4 Dimension 87 NMult 84 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 not converged, maximum delta is 0.363813749016369
Root 7 not converged, maximum delta is 0.363813749016375
Root 8 has converged.
Root 9 not converged, maximum delta is 0.130057664367340
Root 10 not converged, maximum delta is 0.130057664367367
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.411409118058431
Root 14 not converged, maximum delta is 0.411423589707498
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.284661825786840 Change is 0.000000000002304
Root 2 : 8.071265613792828 Change is 0.000000000000245
Root 3 : 11.378278503698860 Change is -0.000000000000289
Root 4 : 12.991821288581060 Change is -0.000000000000159
Root 5 : 13.107870758100250 Change is 0.000000000000006
Root 6 : 14.155720059706860 Change is -0.000000003545414
Root 7 : 14.155720059714860 Change is -0.000000003545830
Root 8 : 15.005422830604620 Change is -0.000000000000057
Root 9 : 16.637581522372580 Change is -0.000000000000006
Root 10 : 16.637581522384000 Change is -0.000000000000529
Root 11 : 18.360279446938830 Change is 0.000000000000033
Root 12 : 20.257950760708680 Change is 0.000000000000048
Root 13 : 20.296250264083300 Change is -0.000000000009510
Root 14 : 20.296250264108860 Change is -0.000000036638186
Root 15 : 21.368254736892150 Change is -0.000000055107178
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.594 Y2= 0.594 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= 1.053 Y2= 0.053 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= 3 X2= 1.001 Y2= 0.001 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= 1.005 Y2= 0.005 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.019 Y2= 0.019 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= 1.001 Y2= 0.001 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= 10 X2= 1.001 Y2= 0.001 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= 1.002 Y2= 0.002 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= 12 X2= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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 1.7302 2.9936 0.5920
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 0.2024 0.0410 0.0151
9 -1.3371 -0.0174 0.0000 1.7881 0.7289
10 -0.0174 1.3371 0.0000 1.7881 0.7289
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 -0.5096 0.2597 0.5837
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 -0.1203 0.0145 0.0175
9 0.6885 0.0090 0.0000 0.4741 0.5169
10 0.0090 -0.6885 0.0000 0.4741 0.5169
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 -0.0123 0.9433 0.0000
10 0.9433 0.0123 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 0.0952 -0.5774 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 -1.3964 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 -0.7397 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 -0.3295 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.9433 0.0123
10 0.0000 0.0000 0.0000 0.0000 0.0123 -0.9433
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.2992 0.2992 -2.0618 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 -1.3340 -0.2201
<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 -11.6077 11.6077 0.0000 0.0000
10 11.6077 -11.6077 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 -0.8817 0.8817 0.5878
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 -0.0243 0.0243 0.0162
9 -0.9206 -0.0002 0.0000 0.9207 0.6138
10 -0.0002 -0.9206 0.0000 0.9207 0.6138
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 1.2847 eV 965.11 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.87231
1A -> 4A 0.18215
1B -> 2B 0.87231
1B -> 4B -0.18215
1A <- 2A -0.52327
1A <- 4A 0.14438
1B <- 2B 0.52327
1B <- 4B -0.14438
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.02758168072
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 8.0713 eV 153.61 nm f=0.5920 <S**2>=0.000
1A -> 2A 0.70973
1A -> 4A 0.14830
1B -> 2B 0.70973
1B -> 4B 0.14830
1A <- 2A -0.15341
1B <- 2B -0.15341
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.3783 eV 108.97 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70625
1B -> 3B 0.70625
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.9918 eV 95.43 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.11950
1A -> 4A 0.69711
1B -> 2B -0.11950
1B -> 4B -0.69711
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 13.1079 eV 94.59 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70662
1B -> 3B 0.70662
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.1557 eV 87.59 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.17062
1A -> 6A -0.68654
1B -> 5B 0.17035
1B -> 6B 0.68661
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1557 eV 87.59 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.68654
1A -> 6A -0.17062
1B -> 5B -0.68661
1B -> 6B 0.17035
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.0054 eV 82.63 nm f=0.0151 <S**2>=0.000
1A -> 2A 0.16647
1A -> 4A -0.69374
1B -> 2B 0.16647
1B -> 4B -0.69374
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.6376 eV 74.52 nm f=0.7289 <S**2>=0.000
1A -> 5A -0.47818
1A -> 6A -0.52150
1B -> 5B -0.47797
1B -> 6B -0.52169
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.6376 eV 74.52 nm f=0.7289 <S**2>=0.000
1A -> 5A 0.52150
1A -> 6A -0.47818
1B -> 5B 0.52169
1B -> 6B -0.47797
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 18.3603 eV 67.53 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70600
1B -> 7B -0.70600
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 20.2580 eV 61.20 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70593
1B -> 7B -0.70593
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 20.2963 eV 61.09 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70064
1B -> 9B -0.70071
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 20.2963 eV 61.09 nm f=0.0000 <S**2>=2.000
1A -> 9A -0.70064
1B -> 8B 0.70072
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 21.3683 eV 58.02 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.25187
1A -> 9A -0.66072
1B -> 8B -0.66052
1B -> 9B 0.25239
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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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 Jan 19 19:23:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:23:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.06464711556371
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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=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.06672301654377
DIIS: error= 2.31D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.06672301654377 IErMin= 1 ErrMin= 2.31D-03
ErrMax= 2.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 1.44D-04
IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.483 Goal= None Shift= 0.000
Gap= 1.483 Goal= None Shift= 0.000
GapD= 1.483 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.93D-05 MaxDP=1.64D-03 OVMax= 5.87D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.06676759754535 Delta-E= -0.000044581002 Rises=F Damp=F
DIIS: error= 1.82D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.06676759754535 IErMin= 2 ErrMin= 1.82D-04
ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.44D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03
Coeff-Com: 0.574D-01 0.943D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.573D-01 0.943D+00
Gap= 0.235 Goal= None Shift= 0.000
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=1.15D-05 MaxDP=2.24D-04 DE=-4.46D-05 OVMax= 7.82D-04
Cycle 3 Pass 0 IDiag 1:
E= -1.06676830621871 Delta-E= -0.000000708673 Rises=F Damp=F
DIIS: error= 1.77D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.06676830621871 IErMin= 3 ErrMin= 1.77D-05
ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-09 BMatP= 1.15D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.436D-02 0.429D-01 0.961D+00
Coeff: -0.436D-02 0.429D-01 0.961D+00
Gap= 0.235 Goal= None Shift= 0.000
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=6.67D-07 MaxDP=1.40D-05 DE=-7.09D-07 OVMax= 5.19D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.06676863858786 Delta-E= -0.000000332369 Rises=F Damp=F
DIIS: error= 2.71D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.06676863858786 IErMin= 1 ErrMin= 2.71D-06
ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 2.69D-10
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=6.67D-07 MaxDP=1.40D-05 DE=-3.32D-07 OVMax= 2.35D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.06676863860463 Delta-E= -0.000000000017 Rises=F Damp=F
DIIS: error= 1.07D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.06676863860463 IErMin= 2 ErrMin= 1.07D-07
ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-13 BMatP= 2.69D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.333D-01 0.103D+01
Coeff: -0.333D-01 0.103D+01
Gap= 0.235 Goal= None Shift= 0.000
Gap= 0.235 Goal= None Shift= 0.000
RMSDP=4.02D-09 MaxDP=6.35D-08 DE=-1.68D-11 OVMax= 2.14D-07
SCF Done: E(UB3LYP) = -1.06676863860 A.U. after 5 cycles
NFock= 5 Conv=0.40D-08 -V/T= 2.3351
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.989974243724D-01 PE=-2.637089913782D+00 EE= 4.185390450788D-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 0.13311120D+02
**** Warning!!: The largest beta MO coefficient is 0.13311120D+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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -0.504727050522650
Root 2 : 7.823262346870163
Root 3 : 11.319647687546130
Root 4 : 12.813740519461190
Root 5 : 13.032529690405990
Root 6 : 14.078853132974280
Root 7 : 14.078853132986330
Root 8 : 14.751475523080180
Root 9 : 16.525180815650090
Root 10 : 16.525180815663170
Root 11 : 17.942804800796580
Root 12 : 19.896829240920700
Root 13 : 19.997714840245000
Root 14 : 19.997714844904760
Root 15 : 21.091727213931890
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001372512204111
Root 4 not converged, maximum delta is 0.001654211684651
Root 5 not converged, maximum delta is 0.001770386359892
Root 6 not converged, maximum delta is 0.060958004639795
Root 7 not converged, maximum delta is 0.060958004639640
Root 8 not converged, maximum delta is 0.001415242781758
Root 9 not converged, maximum delta is 0.003377914239249
Root 10 not converged, maximum delta is 0.003377914239132
Root 11 not converged, maximum delta is 0.002728880583573
Root 12 not converged, maximum delta is 0.003674814689743
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.251951859147458
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.251943017104632
Root 15 not converged, maximum delta is 0.001434481529232
Excitation Energies [eV] at current iteration:
Root 1 : -0.505097137274103 Change is -0.000370086751453
Root 2 : 7.823131769031913 Change is -0.000130577838249
Root 3 : 11.319281516780900 Change is -0.000366170765233
Root 4 : 12.813348888960470 Change is -0.000391630500718
Root 5 : 13.031850544071110 Change is -0.000679146334876
Root 6 : 14.078605591216790 Change is -0.000247541757481
Root 7 : 14.078605591228690 Change is -0.000247541757638
Root 8 : 14.751117751222810 Change is -0.000357771857362
Root 9 : 16.524842278580870 Change is -0.000338537069209
Root 10 : 16.524842278593890 Change is -0.000338537069278
Root 11 : 17.941157095682700 Change is -0.001647705113880
Root 12 : 19.894093246914980 Change is -0.002735994005718
Root 13 : 19.997300286022200 Change is -0.000414558882558
Root 14 : 19.997300303434540 Change is -0.000414536810469
Root 15 : 21.091147429307190 Change is -0.000579784624701
Iteration 3 Dimension 86 NMult 60 NNew 26
CISAX will form 26 AO SS matrices at one time.
NMat= 26 NSing= 26 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.375728984618202
Root 7 not converged, maximum delta is 0.375728984618058
Root 8 has converged.
Root 9 not converged, maximum delta is 0.366419671938608
Root 10 not converged, maximum delta is 0.366419671938700
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.044441768152116
Root 14 not converged, maximum delta is 0.044440728498686
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.505096886275240 Change is 0.000000250998863
Root 2 : 7.823131723321304 Change is -0.000000045710609
Root 3 : 11.319281466994390 Change is -0.000000049786509
Root 4 : 12.813348724808340 Change is -0.000000164152134
Root 5 : 13.031850293077130 Change is -0.000000250993974
Root 6 : 14.078605403815510 Change is -0.000000187401280
Root 7 : 14.078605403821800 Change is -0.000000187406887
Root 8 : 14.751117072951350 Change is -0.000000678271463
Root 9 : 16.524840641145470 Change is -0.000001637435404
Root 10 : 16.524840641148900 Change is -0.000001637444987
Root 11 : 17.941156404255970 Change is -0.000000691426732
Root 12 : 19.894092664202310 Change is -0.000000582712668
Root 13 : 19.997299686419850 Change is -0.000000599602352
Root 14 : 19.997299686684940 Change is -0.000000616749595
Root 15 : 21.091146924125950 Change is -0.000000505181241
Iteration 4 Dimension 87 NMult 86 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.
New state 6 was old state 7
Root 6 not converged, maximum delta is 0.350179869345547
New state 7 was old state 6
Root 7 not converged, maximum delta is 0.350179869345730
Root 8 has converged.
Root 9 not converged, maximum delta is 0.161900132993003
Root 10 not converged, maximum delta is 0.161900132993033
Root 11 has converged.
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.138082307601685
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.138082209851739
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.505096886298839 Change is -0.000000000023600
Root 2 : 7.823131723321841 Change is 0.000000000000536
Root 3 : 11.319281466994300 Change is -0.000000000000095
Root 4 : 12.813348724808320 Change is -0.000000000000020
Root 5 : 13.031850293076880 Change is -0.000000000000252
Root 6 : 14.078605403815600 Change is -0.000000000006199
Root 7 : 14.078605403821770 Change is 0.000000000006260
Root 8 : 14.751117072950950 Change is -0.000000000000402
Root 9 : 16.524840641142090 Change is -0.000000000003384
Root 10 : 16.524840641152270 Change is 0.000000000003368
Root 11 : 17.941156404255890 Change is -0.000000000000076
Root 12 : 19.894092664202230 Change is -0.000000000000079
Root 13 : 19.997299686294720 Change is -0.000000000390223
Root 14 : 19.997299686422620 Change is 0.000000000002770
Root 15 : 21.091146755884960 Change is -0.000000168240990
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.989 Y2= 1.989 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= 1.060 Y2= 0.060 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= 1.001 Y2= 0.001 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= 1.005 Y2= 0.005 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.020 Y2= 0.020 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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=-7.77D-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 1.7564 3.0850 0.5913
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 0.1610 0.0259 0.0094
9 -1.2163 0.5742 0.0000 1.8090 0.7324
10 0.5742 1.2163 0.0000 1.8090 0.7324
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 -0.5013 0.2513 0.5828
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 -0.0965 0.0093 0.0114
9 0.6191 -0.2922 0.0000 0.4687 0.5145
10 -0.2922 -0.6191 0.0000 0.4687 0.5145
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 0.4142 0.8774 0.0000
10 0.8774 -0.4142 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 0.1009 -0.6113 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 -1.4211 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 -0.8808 -0.8808 -0.7441 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 -0.2735 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.8774 -0.4142
10 0.0000 0.0000 0.0000 0.0000 -0.4142 -0.8774
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.2878 0.2878 -2.0940 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 -1.3459 -0.2221
<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
9 356.2594 -356.2595 0.0000 0.0000
10 -356.2595 356.2594 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 -0.8806 0.8806 0.5870
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 -0.0155 0.0155 0.0104
9 -0.7530 -0.1678 0.0000 0.9208 0.6139
10 -0.1678 -0.7530 0.0000 0.9208 0.6139
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 -0.5051 eV -2454.66 nm f=-0.0000 <S**2>=2.000
1A -> 2A -1.19227
1A -> 4A 0.25820
1B -> 2B 1.19227
1B -> 4B -0.25820
1A <- 2A -0.96610
1A <- 4A 0.23525
1B <- 2B 0.96610
1B <- 4B -0.23525
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.08533060844
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 7.8231 eV 158.48 nm f=0.5913 <S**2>=0.000
1A -> 2A 0.71295
1A -> 4A 0.14570
1B -> 2B 0.71295
1B -> 4B 0.14570
1A <- 2A -0.16522
1B <- 2B -0.16522
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.3193 eV 109.53 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70629
1B -> 3B 0.70629
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.8133 eV 96.76 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.11534
1A -> 4A 0.69788
1B -> 2B -0.11534
1B -> 4B -0.69788
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 13.0319 eV 95.14 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70659
1B -> 3B 0.70659
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.0786 eV 88.07 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.14963
1A -> 6A 0.69144
1B -> 5B -0.14986
1B -> 6B -0.69139
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.0786 eV 88.07 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.69144
1A -> 6A -0.14963
1B -> 5B -0.69139
1B -> 6B 0.14986
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.7511 eV 84.05 nm f=0.0094 <S**2>=0.000
1A -> 2A 0.16531
1A -> 4A -0.69429
1B -> 2B 0.16531
1B -> 4B -0.69429
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.5248 eV 75.03 nm f=0.7324 <S**2>=0.000
1A -> 5A 0.38222
1A -> 6A -0.59541
1B -> 5B 0.38202
1B -> 6B -0.59554
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.5248 eV 75.03 nm f=0.7324 <S**2>=0.000
1A -> 5A 0.59541
1A -> 6A 0.38222
1B -> 5B 0.59554
1B -> 6B 0.38202
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 17.9412 eV 69.11 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70604
1B -> 7B -0.70604
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 19.8941 eV 62.32 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 19.9973 eV 62.00 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.22205
1A -> 9A -0.67122
1B -> 8B 0.22216
1B -> 9B 0.67119
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 19.9973 eV 62.00 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.67122
1A -> 9A -0.22205
1B -> 8B -0.67118
1B -> 9B 0.22216
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 21.0911 eV 58.78 nm f=0.0000 <S**2>=0.000
1A -> 9A -0.70415
1B -> 9B -0.70413
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:24:07 2021, MaxMem= 33554432 cpu: 10.4
(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 Jan 19 19:24:07 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:24:07 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 Jan 19 19:24:07 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:24:07 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:24:07 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.05731221376425
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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=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.05897250317271
DIIS: error= 2.15D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.05897250317271 IErMin= 1 ErrMin= 2.15D-03
ErrMax= 2.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.22D-04
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.15D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.488 Goal= None Shift= 0.000
Gap= 1.488 Goal= None Shift= 0.000
GapD= 1.488 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.61D-05 MaxDP=1.60D-03 OVMax= 5.52D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.05901145422074 Delta-E= -0.000038951048 Rises=F Damp=F
DIIS: error= 1.63D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.05901145422074 IErMin= 2 ErrMin= 1.63D-04
ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-07 BMatP= 1.22D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03
Coeff-Com: 0.566D-01 0.943D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.565D-01 0.944D+00
Gap= 0.223 Goal= None Shift= 0.000
Gap= 0.223 Goal= None Shift= 0.000
RMSDP=1.08D-05 MaxDP=2.11D-04 DE=-3.90D-05 OVMax= 7.10D-04
Cycle 3 Pass 0 IDiag 1:
E= -1.05901203240044 Delta-E= -0.000000578180 Rises=F Damp=F
DIIS: error= 1.52D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.05901203240044 IErMin= 3 ErrMin= 1.52D-05
ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-09 BMatP= 9.22D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.418D-02 0.394D-01 0.965D+00
Coeff: -0.418D-02 0.394D-01 0.965D+00
Gap= 0.223 Goal= None Shift= 0.000
Gap= 0.223 Goal= None Shift= 0.000
RMSDP=5.83D-07 MaxDP=1.24D-05 DE=-5.78D-07 OVMax= 4.48D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.05901297469370 Delta-E= -0.000000942293 Rises=F Damp=F
DIIS: error= 2.14D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.05901297469370 IErMin= 1 ErrMin= 2.14D-06
ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.63D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.223 Goal= None Shift= 0.000
Gap= 0.223 Goal= None Shift= 0.000
RMSDP=5.83D-07 MaxDP=1.24D-05 DE=-9.42D-07 OVMax= 2.66D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.05901297470997 Delta-E= -0.000000000016 Rises=F Damp=F
DIIS: error= 7.73D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.05901297470997 IErMin= 2 ErrMin= 7.73D-08
ErrMax= 7.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-13 BMatP= 1.63D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.383D-01 0.104D+01
Coeff: -0.383D-01 0.104D+01
Gap= 0.223 Goal= None Shift= 0.000
Gap= 0.223 Goal= None Shift= 0.000
RMSDP=8.42D-09 MaxDP=1.81D-07 DE=-1.63D-11 OVMax= 1.77D-07
SCF Done: E(UB3LYP) = -1.05901297471 A.U. after 5 cycles
NFock= 5 Conv=0.84D-08 -V/T= 2.3369
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.921697228057D-01 PE=-2.602442848098D+00 EE= 4.098554998787D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:24:09 2021, MaxMem= 33554432 cpu: 0.7
(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 0.12730637D+02
**** Warning!!: The largest beta MO coefficient is 0.12730637D+02
Leave Link 801 at Tue Jan 19 19:24:09 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.348487242278950
Root 2 : 7.582838793336722
Root 3 : 11.265595335254730
Root 4 : 12.648727526190940
Root 5 : 12.961136373512470
Root 6 : 14.012203441870710
Root 7 : 14.012203441882900
Root 8 : 14.517339937937290
Root 9 : 16.422138077330510
Root 10 : 16.422138077346500
Root 11 : 17.541339451762210
Root 12 : 19.549621237857690
Root 13 : 19.710745627008250
Root 14 : 19.710745669463180
Root 15 : 20.825628658551130
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001764033148672
Root 4 not converged, maximum delta is 0.001478389499239
Root 5 not converged, maximum delta is 0.001752264774706
Root 6 not converged, maximum delta is 0.001737196354300
Root 7 not converged, maximum delta is 0.001737196354277
Root 8 not converged, maximum delta is 0.001397237862743
Root 9 not converged, maximum delta is 0.002854241584935
Root 10 not converged, maximum delta is 0.002854241584911
Root 11 not converged, maximum delta is 0.002749425512165
Root 12 not converged, maximum delta is 0.003983368276591
Root 13 not converged, maximum delta is 0.115575667781964
Root 14 not converged, maximum delta is 0.115556314263010
Root 15 not converged, maximum delta is 0.001394395424256
Excitation Energies [eV] at current iteration:
Root 1 : -1.348612625385025 Change is -0.000125383106076
Root 2 : 7.582708776184348 Change is -0.000130017152374
Root 3 : 11.265039625261410 Change is -0.000555709993323
Root 4 : 12.648385454624600 Change is -0.000342071566339
Root 5 : 12.960295916560600 Change is -0.000840456951875
Root 6 : 14.012005145465840 Change is -0.000198296404877
Root 7 : 14.012005145478080 Change is -0.000198296404816
Root 8 : 14.516952610805730 Change is -0.000387327131567
Root 9 : 16.421862230652180 Change is -0.000275846678330
Root 10 : 16.421862230668090 Change is -0.000275846678409
Root 11 : 17.539601451392360 Change is -0.001738000369845
Root 12 : 19.546815109889310 Change is -0.002806127968382
Root 13 : 19.710377806894320 Change is -0.000367820113932
Root 14 : 19.710377820551330 Change is -0.000367848911852
Root 15 : 20.825096861170770 Change is -0.000531797380361
Iteration 3 Dimension 86 NMult 60 NNew 26
CISAX will form 26 AO SS matrices at one time.
NMat= 26 NSing= 26 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.149471528758153
Root 7 not converged, maximum delta is 0.149471528758142
Root 8 has converged.
Root 9 not converged, maximum delta is 0.198931657509839
Root 10 not converged, maximum delta is 0.198931657509814
Root 11 has converged.
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.146889481858263
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.146887549890936
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.348611897740375 Change is 0.000000727644650
Root 2 : 7.582708709082556 Change is -0.000000067101791
Root 3 : 11.265039258091180 Change is -0.000000367170229
Root 4 : 12.648385223551670 Change is -0.000000231072931
Root 5 : 12.960295475850890 Change is -0.000000440709709
Root 6 : 14.012004896739740 Change is -0.000000248726099
Root 7 : 14.012004896749940 Change is -0.000000248728144
Root 8 : 14.516951472256700 Change is -0.000001138549023
Root 9 : 16.421861730466140 Change is -0.000000500186043
Root 10 : 16.421861730478870 Change is -0.000000500189215
Root 11 : 17.539598668331080 Change is -0.000002783061276
Root 12 : 19.546814018910450 Change is -0.000001090978857
Root 13 : 19.710377338716440 Change is -0.000000481834892
Root 14 : 19.710377339724330 Change is -0.000000467169987
Root 15 : 20.825096352576520 Change is -0.000000508594247
Iteration 4 Dimension 90 NMult 86 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 0.116919327534843
Root 7 not converged, maximum delta is 0.116919327534726
Root 8 has converged.
Root 9 not converged, maximum delta is 0.351511940080319
Root 10 not converged, maximum delta is 0.351511940080217
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.109584845572440
Root 14 not converged, maximum delta is 0.109586989685569
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.348611897741137 Change is -0.000000000000762
Root 2 : 7.582708709082469 Change is -0.000000000000088
Root 3 : 11.265039258091220 Change is 0.000000000000044
Root 4 : 12.648385223551670 Change is 0.000000000000000
Root 5 : 12.960295475850970 Change is 0.000000000000083
Root 6 : 14.012004896014840 Change is -0.000000000724894
Root 7 : 14.012004896022270 Change is -0.000000000727670
Root 8 : 14.516951472256650 Change is -0.000000000000051
Root 9 : 16.421861730235060 Change is -0.000000000231082
Root 10 : 16.421861730248750 Change is -0.000000000230118
Root 11 : 17.539598668331130 Change is 0.000000000000045
Root 12 : 19.546814018910470 Change is 0.000000000000027
Root 13 : 19.710377338142140 Change is -0.000000000574299
Root 14 : 19.710377338256060 Change is -0.000000001468270
Root 15 : 20.825095871800550 Change is -0.000000480775976
Iteration 5 Dimension 92 NMult 90 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 0.337145546357221
Root 7 not converged, maximum delta is 0.337145546357137
Root 8 has converged.
Root 9 not converged, maximum delta is 0.190516772928849
Root 10 not converged, maximum delta is 0.190516772928802
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 : -1.348611897743240 Change is -0.000000000002103
Root 2 : 7.582708709082524 Change is 0.000000000000054
Root 3 : 11.265039258091160 Change is -0.000000000000059
Root 4 : 12.648385223551730 Change is 0.000000000000059
Root 5 : 12.960295475850930 Change is -0.000000000000039
Root 6 : 14.012004896010880 Change is -0.000000000003961
Root 7 : 14.012004896022240 Change is -0.000000000000024
Root 8 : 14.516951472256720 Change is 0.000000000000066
Root 9 : 16.421861729893200 Change is -0.000000000341858
Root 10 : 16.421861729909490 Change is -0.000000000339266
Root 11 : 17.539598668331120 Change is -0.000000000000012
Root 12 : 19.546814018910500 Change is 0.000000000000027
Root 13 : 19.710377338142270 Change is 0.000000000000130
Root 14 : 19.710377338256030 Change is -0.000000000000033
Root 15 : 20.825095871800410 Change is -0.000000000000130
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.439 Y2= 0.439 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= 1.068 Y2= 0.068 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= 1.001 Y2= 0.001 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= 1.005 Y2= 0.005 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 8 X2= 1.020 Y2= 0.020 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.002 Y2= 0.002 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= 12 X2= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.7805 3.1702 0.5889
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 0.1203 0.0145 0.0052
9 -1.3424 -0.1622 0.0000 1.8284 0.7356
10 -0.1622 1.3424 0.0000 1.8284 0.7356
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 -0.4925 0.2425 0.5803
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 -0.0740 0.0055 0.0068
9 0.6759 0.0817 0.0000 0.4635 0.5120
10 0.0817 -0.6759 0.0000 0.4635 0.5120
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 -0.1196 0.9899 0.0000
10 0.9899 0.1196 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 0.1065 -0.6457 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 -1.4425 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 -0.8864 -0.8864 -0.7483 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 -0.2168 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.9899 0.1196
10 0.0000 0.0000 0.0000 0.0000 0.1196 -0.9899
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.2759 0.2759 -2.1260 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 -1.3580 -0.2240
<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 -113.5307 113.5307 0.0000 0.0000
10 113.5307 -113.5307 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 -0.8769 0.8769 0.5846
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 -0.0089 0.0089 0.0059
9 -0.9073 -0.0132 0.0000 0.9206 0.6137
10 -0.0132 -0.9073 0.0000 0.9206 0.6137
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 -1.3486 eV -919.35 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.83125
1A -> 4A 0.16143
1B -> 2B 0.83125
1B -> 4B -0.16143
1A <- 2A -0.44929
1A <- 4A 0.12508
1B <- 2B 0.44929
1B <- 4B -0.12508
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.10857355217
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 7.5827 eV 163.51 nm f=0.5889 <S**2>=0.000
1A -> 2A 0.71648
1A -> 4A 0.14272
1B -> 2B 0.71648
1B -> 4B 0.14272
1A <- 2A -0.17727
1B <- 2B -0.17727
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.2650 eV 110.06 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70633
1B -> 3B 0.70633
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.6484 eV 98.02 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.11148
1A -> 4A 0.69857
1B -> 2B -0.11148
1B -> 4B -0.69857
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.9603 eV 95.66 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: 3.000-?Sym 14.0120 eV 88.48 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.31685
1A -> 6A 0.63254
1B -> 5B -0.64757
1B -> 6B 0.28486
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.0120 eV 88.48 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.63254
1A -> 6A 0.31685
1B -> 5B -0.28486
1B -> 6B -0.64757
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.5170 eV 85.41 nm f=0.0052 <S**2>=0.000
1A -> 2A 0.16377
1A -> 4A -0.69491
1B -> 2B 0.16377
1B -> 4B -0.69491
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.4219 eV 75.50 nm f=0.7356 <S**2>=0.000
1A -> 5A 0.26847
1A -> 6A -0.65461
1B -> 5B -0.66720
1B -> 6B 0.23545
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.4219 eV 75.50 nm f=0.7356 <S**2>=0.000
1A -> 5A 0.65461
1A -> 6A 0.26847
1B -> 5B 0.23545
1B -> 6B 0.66720
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 17.5396 eV 70.69 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70611
1B -> 7B -0.70611
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 19.5468 eV 63.43 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 19.7104 eV 62.90 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.67533
1A -> 9A -0.20928
1B -> 8B -0.58955
1B -> 9B 0.39025
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 19.7104 eV 62.90 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.20928
1A -> 9A -0.67533
1B -> 8B 0.39025
1B -> 9B 0.58955
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 20.8251 eV 59.54 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.15840
1A -> 9A -0.68913
1B -> 9B -0.70590
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:24:23 2021, MaxMem= 33554432 cpu: 11.9
(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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:24:23 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= 1.07D-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.
Leave Link 302 at Tue Jan 19 19:24:23 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:24:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:24:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.05029049682989
Leave Link 401 at Tue Jan 19 19:24:24 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=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.05149897846583
DIIS: error= 2.00D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.05149897846583 IErMin= 1 ErrMin= 2.00D-03
ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.502 Goal= None Shift= 0.000
Gap= 1.502 Goal= None Shift= 0.000
GapD= 1.502 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.32D-05 MaxDP=1.56D-03 OVMax= 5.19D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.05153303476190 Delta-E= -0.000034056296 Rises=F Damp=F
DIIS: error= 1.46D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.05153303476190 IErMin= 2 ErrMin= 1.46D-04
ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-07 BMatP= 1.03D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03
Coeff-Com: 0.561D-01 0.944D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.560D-01 0.944D+00
Gap= 0.212 Goal= None Shift= 0.000
Gap= 0.212 Goal= None Shift= 0.000
RMSDP=1.01D-05 MaxDP=1.99D-04 DE=-3.41D-05 OVMax= 6.44D-04
Cycle 3 Pass 0 IDiag 1:
E= -1.05153350718910 Delta-E= -0.000000472427 Rises=F Damp=F
DIIS: error= 1.29D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.05153350718910 IErMin= 3 ErrMin= 1.29D-05
ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-09 BMatP= 7.39D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.401D-02 0.354D-01 0.969D+00
Coeff: -0.401D-02 0.354D-01 0.969D+00
Gap= 0.212 Goal= None Shift= 0.000
Gap= 0.212 Goal= None Shift= 0.000
RMSDP=5.05D-07 MaxDP=1.09D-05 DE=-4.72D-07 OVMax= 3.84D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.05153422707352 Delta-E= -0.000000719884 Rises=F Damp=F
DIIS: error= 2.13D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.05153422707352 IErMin= 1 ErrMin= 2.13D-06
ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 2.02D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.212 Goal= None Shift= 0.000
Gap= 0.212 Goal= None Shift= 0.000
RMSDP=5.05D-07 MaxDP=1.09D-05 DE=-7.20D-07 OVMax= 3.55D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.05153422709863 Delta-E= -0.000000000025 Rises=F Damp=F
DIIS: error= 9.31D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.05153422709863 IErMin= 2 ErrMin= 9.31D-08
ErrMax= 9.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-13 BMatP= 2.02D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.403D-01 0.104D+01
Coeff: -0.403D-01 0.104D+01
Gap= 0.212 Goal= None Shift= 0.000
Gap= 0.212 Goal= None Shift= 0.000
RMSDP=1.26D-08 MaxDP=3.05D-07 DE=-2.51D-11 OVMax= 2.12D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.05153422709873 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.32D-09 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.05153422709873 IErMin= 3 ErrMin= 2.32D-09
ErrMax= 2.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-16 BMatP= 4.37D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.278D-03-0.155D-01 0.102D+01
Coeff: 0.278D-03-0.155D-01 0.102D+01
Gap= 0.212 Goal= None Shift= 0.000
Gap= 0.212 Goal= None Shift= 0.000
RMSDP=4.95D-10 MaxDP=1.12D-08 DE=-9.75D-14 OVMax= 1.63D-08
SCF Done: E(UB3LYP) = -1.05153422710 A.U. after 6 cycles
NFock= 6 Conv=0.49D-09 -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= 7.863764905978D-01 PE=-2.570151437456D+00 EE= 4.015049643905D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:24:25 2021, MaxMem= 33554432 cpu: 0.9
(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 0.12569549D+02
**** Warning!!: The largest beta MO coefficient is 0.12569549D+02
Leave Link 801 at Tue Jan 19 19:24:25 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -1.757067478468270
Root 2 : 7.350038908246719
Root 3 : 11.215559690542250
Root 4 : 12.496209573089080
Root 5 : 12.893767161016060
Root 6 : 13.955481951107410
Root 7 : 13.955481951118960
Root 8 : 14.301924731785030
Root 9 : 16.328456366140170
Root 10 : 16.328456366152300
Root 11 : 17.156173737312820
Root 12 : 19.216798329837270
Root 13 : 19.435592579164910
Root 14 : 19.435593862273500
Root 15 : 20.570332404535260
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001267351163196
Root 4 not converged, maximum delta is 0.001470709877777
Root 5 not converged, maximum delta is 0.001663949642618
Root 6 not converged, maximum delta is 0.005490644445949
Root 7 not converged, maximum delta is 0.005490644445952
Root 8 not converged, maximum delta is 0.001445629939853
Root 9 not converged, maximum delta is 0.005099803635722
Root 10 not converged, maximum delta is 0.005099803635737
Root 11 not converged, maximum delta is 0.002817538635184
Root 12 not converged, maximum delta is 0.004235517489766
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.001427773436739
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.001424753405811
Root 15 not converged, maximum delta is 0.001335059769874
Excitation Energies [eV] at current iteration:
Root 1 : -1.757255333683642 Change is -0.000187855215373
Root 2 : 7.349869919335402 Change is -0.000168988911318
Root 3 : 11.215010208474490 Change is -0.000549482067761
Root 4 : 12.495805705088410 Change is -0.000403868000667
Root 5 : 12.892876886401010 Change is -0.000890274615042
Root 6 : 13.955263739095330 Change is -0.000218212012077
Root 7 : 13.955263739106830 Change is -0.000218212012126
Root 8 : 14.301506903122820 Change is -0.000417828662210
Root 9 : 16.328250109716250 Change is -0.000206256423913
Root 10 : 16.328250109728290 Change is -0.000206256424004
Root 11 : 17.154039183267850 Change is -0.002134554044963
Root 12 : 19.213544783263010 Change is -0.003253546574256
Root 13 : 19.435263670913820 Change is -0.000330191359680
Root 14 : 19.435263712444930 Change is -0.000328866719980
Root 15 : 20.569916902027130 Change is -0.000415502508131
Iteration 3 Dimension 86 NMult 60 NNew 26
CISAX will form 26 AO SS matrices at one time.
NMat= 26 NSing= 26 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.111992991629374
Root 7 not converged, maximum delta is 0.111992991629079
Root 8 has converged.
Root 9 not converged, maximum delta is 0.367501084806130
Root 10 not converged, maximum delta is 0.367501084806124
Root 11 has converged.
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.185071006155287
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.185090491367122
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.757254099890956 Change is 0.000001233792686
Root 2 : 7.349869859567314 Change is -0.000000059768087
Root 3 : 11.215009767735810 Change is -0.000000440738678
Root 4 : 12.495805447131350 Change is -0.000000257957064
Root 5 : 12.892876226423720 Change is -0.000000659977298
Root 6 : 13.955263499383160 Change is -0.000000239712167
Root 7 : 13.955263499394290 Change is -0.000000239712542
Root 8 : 14.301505859067360 Change is -0.000001044055463
Root 9 : 16.328250024160850 Change is -0.000000085555408
Root 10 : 16.328250024162790 Change is -0.000000085565505
Root 11 : 17.154036828996820 Change is -0.000002354271031
Root 12 : 19.213543782962260 Change is -0.000001000300753
Root 13 : 19.435263258884960 Change is -0.000000453559971
Root 14 : 19.435263273217040 Change is -0.000000397696780
Root 15 : 20.569915859734850 Change is -0.000001042292282
Iteration 4 Dimension 88 NMult 86 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 0.328770352251558
Root 7 not converged, maximum delta is 0.328770352251172
Root 8 has converged.
Root 9 not converged, maximum delta is 0.009257584344298
Root 10 not converged, maximum delta is 0.009257584343970
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.191180998013157
Root 14 not converged, maximum delta is 0.191181163100928
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.757254099895681 Change is -0.000000000004725
Root 2 : 7.349869859567169 Change is -0.000000000000145
Root 3 : 11.215009767735780 Change is -0.000000000000029
Root 4 : 12.495805447131620 Change is 0.000000000000276
Root 5 : 12.892876226423660 Change is -0.000000000000057
Root 6 : 13.955263499384070 Change is 0.000000000000909
Root 7 : 13.955263499393310 Change is -0.000000000000985
Root 8 : 14.301505859067380 Change is 0.000000000000024
Root 9 : 16.328250024160720 Change is -0.000000000000127
Root 10 : 16.328250024162910 Change is 0.000000000000118
Root 11 : 17.154036828996850 Change is 0.000000000000027
Root 12 : 19.213543782962330 Change is 0.000000000000073
Root 13 : 19.435263258092080 Change is -0.000000000792877
Root 14 : 19.435263258121530 Change is -0.000000015095510
Root 15 : 20.569914854594710 Change is -0.000001005140136
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.225 Y2= 0.225 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= 1.077 Y2= 0.077 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= 1.001 Y2= 0.001 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= 1.005 Y2= 0.005 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.021 Y2= 0.021 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.8026 3.2493 0.5851
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 0.0807 0.0065 0.0023
9 -1.0963 -0.8029 0.0000 1.8465 0.7387
10 -0.8029 1.0963 0.0000 1.8465 0.7387
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 -0.4832 0.2334 0.5762
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 -0.0529 0.0028 0.0035
9 0.5463 0.4001 0.0000 0.4585 0.5094
10 0.4001 -0.5463 0.0000 0.4585 0.5094
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 -0.6049 0.8259 0.0000
10 0.8259 0.6049 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 0.1122 -0.6804 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 -1.4609 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 -0.8912 -0.8912 -0.7523 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 -0.1598 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.8259 0.6049
10 0.0000 0.0000 0.0000 0.0000 0.6049 -0.8259
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.2637 0.2637 -2.1579 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 -1.3702 -0.2261
<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 -468.9265 468.9265 0.0000 0.0000
10 468.9265 -468.9265 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 -0.8709 0.8709 0.5806
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 -0.0043 0.0043 0.0028
9 -0.5989 -0.3212 0.0000 0.9201 0.6134
10 -0.3212 -0.5989 0.0000 0.9201 0.6134
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 -1.7573 eV -705.56 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.76894
1A -> 4A 0.13934
1B -> 2B 0.76894
1B -> 4B -0.13934
1A <- 2A -0.31828
1B <- 2B 0.31828
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.11611212982
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 7.3499 eV 168.69 nm f=0.5851 <S**2>=0.000
1A -> 2A 0.72027
1A -> 4A 0.13946
1B -> 2B 0.72027
1B -> 4B 0.13946
1A <- 2A -0.18954
1B <- 2B -0.18954
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.2150 eV 110.55 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70637
1B -> 3B 0.70637
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.4958 eV 99.22 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.10792
1A -> 4A 0.69919
1B -> 2B -0.10792
1B -> 4B -0.69919
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.8929 eV 96.16 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: 3.000-?Sym 13.9553 eV 88.84 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.37147
1A -> 6A 0.60210
1B -> 5B -0.60210
1B -> 6B -0.37147
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9553 eV 88.84 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.60210
1A -> 6A -0.37147
1B -> 5B 0.37147
1B -> 6B -0.60210
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.3015 eV 86.69 nm f=0.0023 <S**2>=0.000
1A -> 2A 0.16196
1A -> 4A -0.69556
1B -> 2B 0.16196
1B -> 4B -0.69556
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.3283 eV 75.93 nm f=0.7387 <S**2>=0.000
1A -> 5A -0.59260
1A -> 6A -0.38652
1B -> 5B -0.38652
1B -> 6B -0.59260
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.3283 eV 75.93 nm f=0.7387 <S**2>=0.000
1A -> 5A 0.38652
1A -> 6A -0.59260
1B -> 5B -0.59260
1B -> 6B 0.38652
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 17.1540 eV 72.28 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70618
1B -> 7B -0.70618
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 19.2135 eV 64.53 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 19.4353 eV 63.79 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.49173
1A -> 9A -0.50803
1B -> 8B 0.50803
1B -> 9B 0.49173
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 19.4353 eV 63.79 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.50803
1A -> 9A -0.49173
1B -> 8B 0.49173
1B -> 9B -0.50803
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 20.5699 eV 60.27 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.27189
1A -> 9A -0.65274
1B -> 8B -0.65274
1B -> 9B 0.27189
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 23 3.118048
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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 1.650000( 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
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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 0.3207134598 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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= 1.14D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:24:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:24:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.04357866705141
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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=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.04430732888621
DIIS: error= 1.86D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04430732888621 IErMin= 1 ErrMin= 1.86D-03
ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-05 BMatP= 8.73D-05
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.524 Goal= None Shift= 0.000
Gap= 1.524 Goal= None Shift= 0.000
GapD= 1.524 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.04D-05 MaxDP=1.52D-03 OVMax= 4.88D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.04433713648605 Delta-E= -0.000029807600 Rises=F Damp=F
DIIS: error= 1.32D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04433713648605 IErMin= 2 ErrMin= 1.32D-04
ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-07 BMatP= 8.73D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
Coeff-Com: 0.559D-01 0.944D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.558D-01 0.944D+00
Gap= 0.201 Goal= None Shift= 0.000
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=9.47D-06 MaxDP=1.87D-04 DE=-2.98D-05 OVMax= 5.84D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.04433741642102 Delta-E= -0.000000279935 Rises=F Damp=F
DIIS: error= 1.13D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04433741642102 IErMin= 1 ErrMin= 1.13D-05
ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-09 BMatP= 4.12D-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=9.47D-06 MaxDP=1.87D-04 DE=-2.80D-07 OVMax= 3.96D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.04433741817302 Delta-E= -0.000000001752 Rises=F Damp=F
DIIS: error= 1.16D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04433741817302 IErMin= 2 ErrMin= 1.16D-06
ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-11 BMatP= 4.12D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.756D-01 0.924D+00
Coeff: 0.756D-01 0.924D+00
Gap= 0.201 Goal= None Shift= 0.000
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=7.25D-08 MaxDP=1.39D-06 DE=-1.75D-09 OVMax= 4.66D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.04433741819970 Delta-E= -0.000000000027 Rises=F Damp=F
DIIS: error= 5.75D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.04433741819970 IErMin= 3 ErrMin= 5.75D-08
ErrMax= 5.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 4.39D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.785D-02-0.224D-01 0.103D+01
Coeff: -0.785D-02-0.224D-01 0.103D+01
Gap= 0.201 Goal= None Shift= 0.000
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=3.76D-09 MaxDP=6.88D-08 DE=-2.67D-11 OVMax= 1.88D-07
SCF Done: E(UB3LYP) = -1.04433741820 A.U. after 5 cycles
NFock= 5 Conv=0.38D-08 -V/T= 2.3363
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.815224077965D-01 PE=-2.540044325808D+00 EE= 3.934710400599D-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 0.12551503D+02
**** Warning!!: The largest beta MO coefficient is 0.12551503D+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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 9 was old state 10
New state 10 was old state 9
Excitation Energies [eV] at current iteration:
Root 1 : -2.025932860493282
Root 2 : 7.124586935823727
Root 3 : 11.169288848007750
Root 4 : 12.354932522122150
Root 5 : 12.830083011147900
Root 6 : 13.907923021114010
Root 7 : 13.907923021124560
Root 8 : 14.103777187211740
Root 9 : 16.243844261523030
Root 10 : 16.243844261536900
Root 11 : 16.784538617647640
Root 12 : 18.894590799870240
Root 13 : 19.171979566600910
Root 14 : 19.171979606698930
Root 15 : 20.325752104607730
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001177434993693
Root 4 not converged, maximum delta is 0.001593398255833
Root 5 not converged, maximum delta is 0.001514366151173
Root 6 not converged, maximum delta is 0.001191455204510
Root 7 not converged, maximum delta is 0.001191455204509
Root 8 not converged, maximum delta is 0.001580058028760
Root 9 not converged, maximum delta is 0.009900296535392
Root 10 not converged, maximum delta is 0.009900296535386
Root 11 not converged, maximum delta is 0.002425270776978
Root 12 not converged, maximum delta is 0.004280769495286
Root 13 not converged, maximum delta is 0.076169615477817
Root 14 not converged, maximum delta is 0.076161997594847
Root 15 not converged, maximum delta is 0.001388474225745
Excitation Energies [eV] at current iteration:
Root 1 : -2.025996985573567 Change is -0.000064125080286
Root 2 : 7.124463395534877 Change is -0.000123540288850
Root 3 : 11.168733575636890 Change is -0.000555272370862
Root 4 : 12.354590237081280 Change is -0.000342285040876
Root 5 : 12.829385976131510 Change is -0.000697035016394
Root 6 : 13.907779828937310 Change is -0.000143192176704
Root 7 : 13.907779828947880 Change is -0.000143192176682
Root 8 : 14.103398246533280 Change is -0.000378940678455
Root 9 : 16.243633408703980 Change is -0.000210852819044
Root 10 : 16.243633408717830 Change is -0.000210852819078
Root 11 : 16.782369561423100 Change is -0.002169056224540
Root 12 : 18.890946170582000 Change is -0.003644629288247
Root 13 : 19.171697665564840 Change is -0.000281901036077
Root 14 : 19.171697670186460 Change is -0.000281936512466
Root 15 : 20.325377404336710 Change is -0.000374700271020
Iteration 3 Dimension 85 NMult 60 NNew 25
CISAX will form 25 AO SS matrices at one time.
NMat= 25 NSing= 25 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.018043904084437
Root 7 not converged, maximum delta is 0.018043904083914
Root 8 has converged.
Root 9 not converged, maximum delta is 0.174650359231006
Root 10 not converged, maximum delta is 0.174650359230553
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.472580212195371
Root 14 not converged, maximum delta is 0.472580234423391
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.025996059314677 Change is 0.000000926258890
Root 2 : 7.124463374406544 Change is -0.000000021128332
Root 3 : 11.168733353476340 Change is -0.000000222160551
Root 4 : 12.354590041148470 Change is -0.000000195932811
Root 5 : 12.829385849505480 Change is -0.000000126626031
Root 6 : 13.907779665827240 Change is -0.000000163110070
Root 7 : 13.907779665837660 Change is -0.000000163110224
Root 8 : 14.103397495252350 Change is -0.000000751280936
Root 9 : 16.243633156998280 Change is -0.000000251705702
Root 10 : 16.243633157008800 Change is -0.000000251709025
Root 11 : 16.782366845889090 Change is -0.000002715534006
Root 12 : 18.890945240349070 Change is -0.000000930232929
Root 13 : 19.171697418597120 Change is -0.000000246967715
Root 14 : 19.171697418671240 Change is -0.000000251515221
Root 15 : 20.325377016025680 Change is -0.000000388311030
Iteration 4 Dimension 86 NMult 85 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 not converged, maximum delta is 0.028105729681815
Root 7 not converged, maximum delta is 0.028105729681250
Root 8 has converged.
Root 9 not converged, maximum delta is 0.023409037807063
Root 10 not converged, maximum delta is 0.023409037806635
Root 11 has converged.
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.004773494226619
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.004773268932377
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.025996059317619 Change is -0.000000000002942
Root 2 : 7.124463374406625 Change is 0.000000000000080
Root 3 : 11.168733353476290 Change is -0.000000000000044
Root 4 : 12.354590041148510 Change is 0.000000000000041
Root 5 : 12.829385849505460 Change is -0.000000000000020
Root 6 : 13.907779665826630 Change is -0.000000000000607
Root 7 : 13.907779665837680 Change is 0.000000000000021
Root 8 : 14.103397495252390 Change is 0.000000000000048
Root 9 : 16.243633156997980 Change is -0.000000000000299
Root 10 : 16.243633157009140 Change is 0.000000000000341
Root 11 : 16.782366845889040 Change is -0.000000000000057
Root 12 : 18.890945240349210 Change is 0.000000000000139
Root 13 : 19.171697418428510 Change is -0.000000000242728
Root 14 : 19.171697418596050 Change is -0.000000000001072
Root 15 : 20.325376723909240 Change is -0.000000292116444
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.132 Y2= 0.132 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= 1.087 Y2= 0.087 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= 1.001 Y2= 0.001 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= 1.005 Y2= 0.005 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 7 X2= 1.002 Y2= 0.002 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= 1.022 Y2= 0.022 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.002 Y2= 0.002 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= 12 X2= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 14 X2= 1.001 Y2= 0.001 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= 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 1.8227 3.3224 0.5799
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 0.0421 0.0018 0.0006
9 -1.3502 -0.2009 0.0000 1.8633 0.7415
10 -0.2009 1.3502 0.0000 1.8633 0.7415
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 -0.4734 0.2241 0.5707
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 -0.0330 0.0011 0.0014
9 0.6663 0.0991 0.0000 0.4538 0.5068
10 0.0991 -0.6663 0.0000 0.4538 0.5068
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 -0.1545 1.0388 0.0000
10 1.0388 0.1545 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 0.1180 -0.7154 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 -1.4762 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 -0.8953 -0.8953 -0.7563 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 -0.1028 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 1.0388 0.1545
10 0.0000 0.0000 0.0000 0.0000 0.1545 -1.0388
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.2514 0.2514 -2.1898 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 -1.3827 -0.2280
<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 -147.5406 147.5406 0.0000 0.0000
10 147.5406 -147.5406 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 -0.8630 0.8630 0.5753
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 -0.0014 0.0014 0.0009
9 -0.8996 -0.0199 0.0000 0.9195 0.6130
10 -0.0199 -0.8996 0.0000 0.9195 0.6130
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 -2.0260 eV -611.97 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.74064
1A -> 4A 0.12660
1B -> 2B 0.74064
1B -> 4B -0.12660
1A <- 2A -0.24046
1B <- 2B 0.24046
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.11879140664
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 7.1245 eV 174.03 nm f=0.5799 <S**2>=0.000
1A -> 2A 0.72433
1A -> 4A 0.13601
1B -> 2B 0.72433
1B -> 4B 0.13601
1A <- 2A -0.20201
1B <- 2B -0.20201
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.1687 eV 111.01 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70642
1B -> 3B 0.70642
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.3546 eV 100.35 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.10464
1A -> 4A 0.69975
1B -> 2B -0.10464
1B -> 4B -0.69975
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.8294 eV 96.64 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70651
1B -> 3B 0.70651
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.9078 eV 89.15 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.44612
1A -> 6A -0.54909
1B -> 5B 0.54905
1B -> 6B -0.44617
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9078 eV 89.15 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.54909
1A -> 6A 0.44612
1B -> 5B -0.44617
1B -> 6B -0.54905
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.1034 eV 87.91 nm f=0.0006 <S**2>=0.000
1A -> 2A 0.15996
1A -> 4A -0.69623
1B -> 2B 0.15996
1B -> 4B -0.69623
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.2436 eV 76.33 nm f=0.7415 <S**2>=0.000
1A -> 5A -0.61373
1A -> 6A 0.35198
1B -> 5B 0.35193
1B -> 6B -0.61376
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.2436 eV 76.33 nm f=0.7415 <S**2>=0.000
1A -> 5A 0.35198
1A -> 6A 0.61373
1B -> 5B 0.61376
1B -> 6B 0.35193
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 16.7824 eV 73.88 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70628
1B -> 7B -0.70628
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 18.8909 eV 65.63 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70601
1B -> 7B -0.70601
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 19.1717 eV 64.67 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70236
1B -> 8B -0.70236
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 19.1717 eV 64.67 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.70236
1B -> 9B 0.70236
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 20.3254 eV 61.00 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.63211
1A -> 9A 0.31692
1B -> 8B 0.31690
1B -> 9B -0.63212
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:24:51 2021, MaxMem= 33554432 cpu: 11.1
(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 Jan 19 19:24:51 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:24:51 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 Jan 19 19:24:51 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:24:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:24:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.03717177372503
Leave Link 401 at Tue Jan 19 19:24:52 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=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.03739847107216
DIIS: error= 1.72D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.03739847107216 IErMin= 1 ErrMin= 1.72D-03
ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-05 BMatP= 7.42D-05
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.554 Goal= None Shift= 0.000
Gap= 1.554 Goal= None Shift= 0.000
GapD= 1.554 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.77D-05 MaxDP=1.48D-03 OVMax= 4.59D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.03742460664297 Delta-E= -0.000026135571 Rises=F Damp=F
DIIS: error= 1.20D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.03742460664297 IErMin= 2 ErrMin= 1.20D-04
ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-07 BMatP= 7.42D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
Coeff-Com: 0.558D-01 0.944D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.557D-01 0.944D+00
Gap= 0.191 Goal= None Shift= 0.000
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=8.90D-06 MaxDP=1.76D-04 DE=-2.61D-05 OVMax= 5.30D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.03742439428185 Delta-E= 0.000000212361 Rises=F Damp=F
DIIS: error= 9.91D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.03742439428185 IErMin= 1 ErrMin= 9.91D-06
ErrMax= 9.91D-06 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= 0.191 Goal= None Shift= 0.000
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=8.90D-06 MaxDP=1.76D-04 DE= 2.12D-07 OVMax= 3.44D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.03742439566989 Delta-E= -0.000000001388 Rises=F Damp=F
DIIS: error= 9.45D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.03742439566989 IErMin= 2 ErrMin= 9.45D-07
ErrMax= 9.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 4.17D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.477D-01 0.952D+00
Coeff: 0.477D-01 0.952D+00
Gap= 0.191 Goal= None Shift= 0.000
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=6.78D-08 MaxDP=1.19D-06 DE=-1.39D-09 OVMax= 4.01D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.03742439568855 Delta-E= -0.000000000019 Rises=F Damp=F
DIIS: error= 7.36D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.03742439568855 IErMin= 3 ErrMin= 7.36D-08
ErrMax= 7.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 3.14D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.579D-02 0.169D-01 0.989D+00
Coeff: -0.579D-02 0.169D-01 0.989D+00
Gap= 0.191 Goal= None Shift= 0.000
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=4.78D-09 MaxDP=9.38D-08 DE=-1.87D-11 OVMax= 2.57D-07
SCF Done: E(UB3LYP) = -1.03742439569 A.U. after 5 cycles
NFock= 5 Conv=0.48D-08 -V/T= 2.3343
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.775203588641D-01 PE=-2.511964108139D+00 EE= 3.857386426511D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:24:53 2021, MaxMem= 33554432 cpu: 0.8
(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 0.12534859D+02
**** Warning!!: The largest beta MO coefficient is 0.12534859D+02
Leave Link 801 at Tue Jan 19 19:24:53 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.214859521435810
Root 2 : 6.906410976811881
Root 3 : 11.126354853557730
Root 4 : 12.224162742746390
Root 5 : 12.770404788879050
Root 6 : 13.869127289538610
Root 7 : 13.869127289548080
Root 8 : 13.921708515952840
Root 9 : 16.167761675492290
Root 10 : 16.167761675501930
Root 11 : 16.425379386293990
Root 12 : 18.580258055649550
Root 13 : 18.919631371309560
Root 14 : 18.919631805810140
Root 15 : 20.091493124007870
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001040841497666
Root 4 not converged, maximum delta is 0.001721621434125
Root 5 not converged, maximum delta is 0.001288815396758
Root 6 not converged, maximum delta is 0.034987697219877
Root 7 not converged, maximum delta is 0.034987697219909
Root 8 not converged, maximum delta is 0.001432360474932
Root 9 not converged, maximum delta is 0.204118189121870
Root 10 not converged, maximum delta is 0.204118189121671
Root 11 not converged, maximum delta is 0.002414656087448
Root 12 not converged, maximum delta is 0.004001218369958
Root 13 not converged, maximum delta is 0.017099544204869
Root 14 not converged, maximum delta is 0.017094631040727
Root 15 not converged, maximum delta is 0.001399891328586
Excitation Energies [eV] at current iteration:
Root 1 : -2.214912167418569 Change is -0.000052645982760
Root 2 : 6.906314943616984 Change is -0.000096033194898
Root 3 : 11.125871769410310 Change is -0.000483084147418
Root 4 : 12.223808985565260 Change is -0.000353757181131
Root 5 : 12.769757582605160 Change is -0.000647206273894
Root 6 : 13.868970866626100 Change is -0.000156422912511
Root 7 : 13.868970866635750 Change is -0.000156422912333
Root 8 : 13.921294408117130 Change is -0.000414107835718
Root 9 : 16.167610193693140 Change is -0.000151481799153
Root 10 : 16.167610193700700 Change is -0.000151481801231
Root 11 : 16.423126137354150 Change is -0.002253248939847
Root 12 : 18.576578397767860 Change is -0.003679657881686
Root 13 : 18.919339340335340 Change is -0.000292030974215
Root 14 : 18.919339537410600 Change is -0.000292268399541
Root 15 : 20.091163085276700 Change is -0.000330038731168
Iteration 3 Dimension 85 NMult 60 NNew 25
CISAX will form 25 AO SS matrices at one time.
NMat= 25 NSing= 25 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.107985778645994
Root 7 not converged, maximum delta is 0.107985778645924
Root 8 has converged.
New state 9 was old state 10
Root 9 not converged, maximum delta is 0.412076869626007
New state 10 was old state 9
Root 10 not converged, maximum delta is 0.412076869626343
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.005873650971956
Root 14 not converged, maximum delta is 0.005870252179003
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.214911782381079 Change is 0.000000385037490
Root 2 : 6.906314939148675 Change is -0.000000004468308
Root 3 : 11.125871535764980 Change is -0.000000233645330
Root 4 : 12.223808866887850 Change is -0.000000118677411
Root 5 : 12.769757387607750 Change is -0.000000194997409
Root 6 : 13.868970731748960 Change is -0.000000134877145
Root 7 : 13.868970731758380 Change is -0.000000134877372
Root 8 : 13.921294020938640 Change is -0.000000387178488
Root 9 : 16.167610123623460 Change is -0.000000070077240
Root 10 : 16.167610123626640 Change is -0.000000070066504
Root 11 : 16.423123682408570 Change is -0.000002454945580
Root 12 : 18.576576865966800 Change is -0.000001531801061
Root 13 : 18.919339114466380 Change is -0.000000225868961
Root 14 : 18.919339119993610 Change is -0.000000417416995
Root 15 : 20.091160833276960 Change is -0.000002251999741
Iteration 4 Dimension 86 NMult 85 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 not converged, maximum delta is 0.070051798271054
Root 7 not converged, maximum delta is 0.070051798270976
Root 8 has converged.
Root 9 not converged, maximum delta is 0.083671356249209
Root 10 not converged, maximum delta is 0.083671356249358
Root 11 has converged.
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.053790055858187
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.053790382401208
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.214911782381506 Change is -0.000000000000427
Root 2 : 6.906314939148603 Change is -0.000000000000073
Root 3 : 11.125871535764990 Change is 0.000000000000008
Root 4 : 12.223808866887800 Change is -0.000000000000047
Root 5 : 12.769757387607700 Change is -0.000000000000051
Root 6 : 13.868970731748770 Change is -0.000000000000190
Root 7 : 13.868970731758440 Change is 0.000000000000060
Root 8 : 13.921294020938640 Change is 0.000000000000000
Root 9 : 16.167610123625010 Change is 0.000000000001550
Root 10 : 16.167610123625400 Change is -0.000000000001236
Root 11 : 16.423123682408600 Change is 0.000000000000030
Root 12 : 18.576576865966840 Change is 0.000000000000039
Root 13 : 18.919339114359230 Change is -0.000000005634378
Root 14 : 18.919339114466130 Change is -0.000000000000257
Root 15 : 20.091160813268350 Change is -0.000000020008610
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.081 Y2= 0.081 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= 1.098 Y2= 0.098 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= 3 X2= 1.001 Y2= 0.001 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= 1.005 Y2= 0.005 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.022 Y2= 0.022 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.8411 3.3896 0.5735
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 0.0047 0.0000 0.0000
9 -0.8120 1.1043 0.0000 1.8788 0.7442
10 -1.1043 -0.8120 0.0000 1.8788 0.7442
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 -0.4634 0.2147 0.5641
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 -0.0143 0.0002 0.0003
9 0.3970 -0.5400 0.0000 0.4493 0.5041
10 0.5400 0.3970 0.0000 0.4493 0.5041
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 0.8674 0.6378 0.0000
10 -0.6378 0.8674 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 0.1242 -0.7506 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 -1.4887 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 -0.8987 -0.8987 -0.7601 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 -0.0460 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.6378 -0.8674
10 0.0000 0.0000 0.0000 0.0000 0.8674 0.6378
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.2390 0.2390 -2.2218 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 -1.3952 -0.2309
<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
9 498.0526 -498.0526 0.0000 0.0000
10 -498.0526 498.0526 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 -0.8532 0.8532 0.5688
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 -0.0001 0.0001 0.0000
9 -0.3224 -0.5964 0.0000 0.9187 0.6125
10 -0.5964 -0.3224 0.0000 0.9187 0.6125
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 -2.2149 eV -559.77 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.72481
1A -> 4A 0.11753
1B -> 2B 0.72481
1B -> 4B -0.11753
1A <- 2A -0.18419
1B <- 2B 0.18419
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.11882090951
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 6.9063 eV 179.52 nm f=0.5735 <S**2>=0.000
1A -> 2A 0.72864
1A -> 4A 0.13244
1B -> 2B 0.72864
1B -> 4B 0.13244
1A <- 2A -0.21466
1B <- 2B -0.21466
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.1259 eV 111.44 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70647
1B -> 3B 0.70647
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.2238 eV 101.43 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.10163
1A -> 4A 0.70025
1B -> 2B -0.10163
1B -> 4B -0.70025
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.7698 eV 97.09 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: 3.000-?Sym 13.8690 eV 89.40 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.30610
1A -> 6A 0.63784
1B -> 5B -0.63779
1B -> 6B 0.30619
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8690 eV 89.40 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.63784
1A -> 6A 0.30610
1B -> 5B -0.30619
1B -> 6B -0.63779
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 13.9213 eV 89.06 nm f=0.0000 <S**2>=0.000
1A -> 2A 0.15783
1A -> 4A -0.69691
1B -> 2B 0.15783
1B -> 4B -0.69691
1A <- 2A -0.10018
1B <- 2B -0.10018
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.1676 eV 76.69 nm f=0.7442 <S**2>=0.000
1A -> 5A 0.66959
1A -> 6A -0.22843
1B -> 5B -0.22834
1B -> 6B 0.66963
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.1676 eV 76.69 nm f=0.7442 <S**2>=0.000
1A -> 5A -0.22843
1A -> 6A -0.66959
1B -> 5B -0.66963
1B -> 6B -0.22834
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 16.4231 eV 75.49 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70638
1B -> 7B -0.70638
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 18.5766 eV 66.74 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70603
1B -> 7B -0.70603
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 18.9193 eV 65.53 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.62013
1A -> 9A -0.33969
1B -> 8B 0.62017
1B -> 9B 0.33961
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 18.9193 eV 65.53 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.33969
1A -> 9A 0.62013
1B -> 8B 0.33961
1B -> 9B -0.62017
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 20.0912 eV 61.71 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.56984
1A -> 9A -0.41866
1B -> 8B -0.56990
1B -> 9B -0.41859
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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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 Jan 19 19:25:05 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:25:05 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.03106299448984
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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=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.03077130245744
DIIS: error= 1.60D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.03077130245744 IErMin= 1 ErrMin= 1.60D-03
ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-05 BMatP= 6.33D-05
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02
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
GapD= 1.589 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.50D-05 MaxDP=1.44D-03 OVMax= 4.32D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.03079426866567 Delta-E= -0.000022966208 Rises=F Damp=F
DIIS: error= 1.09D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.03079426866567 IErMin= 2 ErrMin= 1.09D-04
ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-07 BMatP= 6.33D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
Coeff-Com: 0.557D-01 0.944D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.556D-01 0.944D+00
Gap= 0.182 Goal= None Shift= 0.000
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=8.40D-06 MaxDP=1.66D-04 DE=-2.30D-05 OVMax= 4.82D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.03079433660591 Delta-E= -0.000000067940 Rises=F Damp=F
DIIS: error= 8.05D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.03079433660591 IErMin= 1 ErrMin= 8.05D-06
ErrMax= 8.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-09 BMatP= 3.89D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.182 Goal= None Shift= 0.000
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=8.40D-06 MaxDP=1.66D-04 DE=-6.79D-08 OVMax= 2.91D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.03079433764668 Delta-E= -0.000000001041 Rises=F Damp=F
DIIS: error= 7.71D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.03079433764668 IErMin= 2 ErrMin= 7.71D-07
ErrMax= 7.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 3.89D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.290D-01 0.971D+00
Coeff: 0.290D-01 0.971D+00
Gap= 0.182 Goal= None Shift= 0.000
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=6.30D-08 MaxDP=9.76D-07 DE=-1.04D-09 OVMax= 3.29D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.03079433765891 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 6.94D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.03079433765891 IErMin= 3 ErrMin= 6.94D-08
ErrMax= 6.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 2.09D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.432D-02 0.410D-01 0.963D+00
Coeff: -0.432D-02 0.410D-01 0.963D+00
Gap= 0.182 Goal= None Shift= 0.000
Gap= 0.182 Goal= None Shift= 0.000
RMSDP=5.09D-09 MaxDP=1.25D-07 DE=-1.22D-11 OVMax= 2.97D-07
SCF Done: E(UB3LYP) = -1.03079433766 A.U. after 5 cycles
NFock= 5 Conv=0.51D-08 -V/T= 2.3313
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.742902418745D-01 PE=-2.485765680835D+00 EE= 3.782941249649D-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 0.12521216D+02
**** Warning!!: The largest beta MO coefficient is 0.12521216D+02
Leave Link 801 at Tue Jan 19 19:25:06 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 6 was old state 8
New state 7 was old state 6
New state 8 was old state 7
New state 9 was old state 11
New state 11 was old state 9
Excitation Energies [eV] at current iteration:
Root 1 : -2.350216823364634
Root 2 : 6.695391608989751
Root 3 : 11.086648060841490
Root 4 : 12.103030318739750
Root 5 : 12.714613277778310
Root 6 : 13.754385862150570
Root 7 : 13.838400186046180
Root 8 : 13.838400186058310
Root 9 : 16.077869967889900
Root 10 : 16.100023496164500
Root 11 : 16.100023496176000
Root 12 : 18.273100217755480
Root 13 : 18.678041545552010
Root 14 : 18.678041553940100
Root 15 : 19.867134285117150
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001985936772796
Root 5 not converged, maximum delta is 0.001008501284348
Root 6 not converged, maximum delta is 0.001737216901158
Root 7 not converged, maximum delta is 0.001260041726341
Root 8 not converged, maximum delta is 0.001260041726345
Root 9 not converged, maximum delta is 0.002070963913900
Root 10 not converged, maximum delta is 0.001194187209484
Root 11 not converged, maximum delta is 0.001194187209315
Root 12 not converged, maximum delta is 0.003557823592294
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.251491468636144
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.251487186691103
Root 15 not converged, maximum delta is 0.001096565422362
Excitation Energies [eV] at current iteration:
Root 1 : -2.350267638526473 Change is -0.000050815161839
Root 2 : 6.695232141319186 Change is -0.000159467670565
Root 3 : 11.086203324733790 Change is -0.000444736107702
Root 4 : 12.102610488933250 Change is -0.000419829806500
Root 5 : 12.714034618321040 Change is -0.000578659457274
Root 6 : 13.753922920764920 Change is -0.000462941385655
Root 7 : 13.838255774134470 Change is -0.000144411911709
Root 8 : 13.838255774146640 Change is -0.000144411911670
Root 9 : 16.076018362699220 Change is -0.001851605190679
Root 10 : 16.099735361777370 Change is -0.000288134387130
Root 11 : 16.099735361788810 Change is -0.000288134387187
Root 12 : 18.269682413277340 Change is -0.003417804478137
Root 13 : 18.677765210780730 Change is -0.000276343159363
Root 14 : 18.677765212218690 Change is -0.000276333333325
Root 15 : 19.866851077888000 Change is -0.000283207229150
Iteration 3 Dimension 84 NMult 60 NNew 24
CISAX will form 24 AO SS matrices at one time.
NMat= 24 NSing= 24 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.257576144711832
Root 8 not converged, maximum delta is 0.257576144711331
Root 9 has converged.
Root 10 not converged, maximum delta is 0.005042068351433
Root 11 not converged, maximum delta is 0.005042068352126
Root 12 has converged.
Root 13 not converged, maximum delta is 0.090368325851917
Root 14 not converged, maximum delta is 0.090373574016466
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.350267114558994 Change is 0.000000523967479
Root 2 : 6.695232110861188 Change is -0.000000030457999
Root 3 : 11.086203146408880 Change is -0.000000178324906
Root 4 : 12.102610312853030 Change is -0.000000176080220
Root 5 : 12.714034455184100 Change is -0.000000163136936
Root 6 : 13.753922828371610 Change is -0.000000092393305
Root 7 : 13.838255609096960 Change is -0.000000165037513
Root 8 : 13.838255609105080 Change is -0.000000165041564
Root 9 : 16.076016788991240 Change is -0.000001573707974
Root 10 : 16.099735222692570 Change is -0.000000139084804
Root 11 : 16.099735222704010 Change is -0.000000139084808
Root 12 : 18.269680960575070 Change is -0.000001452702273
Root 13 : 18.677764913615720 Change is -0.000000297165013
Root 14 : 18.677764916906010 Change is -0.000000295312673
Root 15 : 19.866850911944290 Change is -0.000000165943716
Iteration 4 Dimension 85 NMult 84 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 not converged, maximum delta is 0.005471658947286
Root 8 not converged, maximum delta is 0.005471658946928
Root 9 has converged.
Root 10 not converged, maximum delta is 0.005807376171052
Root 11 not converged, maximum delta is 0.005807376171107
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.016817785681819
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.016812602083148
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.350267114559921 Change is -0.000000000000927
Root 2 : 6.695232110861053 Change is -0.000000000000135
Root 3 : 11.086203146408830 Change is -0.000000000000053
Root 4 : 12.102610312853050 Change is 0.000000000000020
Root 5 : 12.714034455184080 Change is -0.000000000000027
Root 6 : 13.753922828371570 Change is -0.000000000000048
Root 7 : 13.838255609098120 Change is 0.000000000001160
Root 8 : 13.838255609105140 Change is 0.000000000000060
Root 9 : 16.076016788991220 Change is -0.000000000000021
Root 10 : 16.099735222692480 Change is -0.000000000000088
Root 11 : 16.099735222703960 Change is -0.000000000000048
Root 12 : 18.269680960575120 Change is 0.000000000000051
Root 13 : 18.677764913585750 Change is -0.000000003320268
Root 14 : 18.677764913616140 Change is 0.000000000000420
Root 15 : 19.866850906872910 Change is -0.000000005071380
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.049 Y2= 0.049 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= 1.109 Y2= 0.109 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= 1.001 Y2= 0.001 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= 1.005 Y2= 0.005 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= 1.002 Y2= 0.002 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= 1.022 Y2= 0.022 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= 7 X2= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 11 X2= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 13 X2= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.8577 3.4511 0.5661
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 -0.0313 0.0010 0.0003
7 0.0000 0.0000 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 -1.3612 0.2005 0.0000 1.8932 0.7467
11 0.2005 1.3612 0.0000 1.8932 0.7467
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 -0.4531 0.2053 0.5564
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 0.0032 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.6599 -0.0972 0.0000 0.4450 0.5014
11 -0.0972 -0.6599 0.0000 0.4450 0.5014
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 0.1607 1.0912 0.0000
11 1.0912 -0.1607 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.1301 -0.7861 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 -1.4986 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 -0.9016 -0.9016 -0.7634 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0105 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 1.0912 -0.1607
11 0.0000 0.0000 0.0000 0.0000 -0.1607 -1.0912
12 0.2263 0.2263 -2.2539 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 -1.4081 -0.2330
<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
10 154.7261 -154.7261 0.0000 0.0000
11 -154.7261 154.7261 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 -0.8418 0.8418 0.5612
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 -0.0001 0.0001 0.0001
7 0.0000 0.0000 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 -0.8983 -0.0195 0.0000 0.9178 0.6119
11 -0.0195 -0.8983 0.0000 0.9178 0.6119
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 -2.3503 eV -527.53 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.71520
1A -> 4A 0.11044
1B -> 2B 0.71520
1B -> 4B -0.11044
1A <- 2A -0.13950
1B <- 2B 0.13950
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.11716506862
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 6.6952 eV 185.18 nm f=0.5661 <S**2>=0.000
1A -> 2A 0.73318
1A -> 4A 0.12881
1B -> 2B 0.73318
1B -> 4B 0.12881
1A <- 2A -0.22749
1B <- 2B -0.22749
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.0862 eV 111.84 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70652
1B -> 3B 0.70652
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.1026 eV 102.44 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70070
1B -> 4B -0.70070
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.7140 eV 97.52 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70647
1B -> 3B 0.70647
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.7539 eV 90.14 nm f=0.0003 <S**2>=0.000
1A -> 2A 0.15565
1A -> 4A -0.69757
1B -> 2B 0.15565
1B -> 4B -0.69757
1A <- 2A -0.10146
1B <- 2B -0.10146
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8383 eV 89.60 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.58254
1A -> 6A 0.40149
1B -> 5B -0.40153
1B -> 6B -0.58251
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8383 eV 89.60 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.40149
1A -> 6A -0.58254
1B -> 5B 0.58251
1B -> 6B -0.40153
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 16.0760 eV 77.12 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70650
1B -> 7B -0.70650
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.0997 eV 77.01 nm f=0.7467 <S**2>=0.000
1A -> 5A -0.38575
1A -> 6A -0.59305
1B -> 5B -0.59308
1B -> 6B -0.38571
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 16.0997 eV 77.01 nm f=0.7467 <S**2>=0.000
1A -> 5A 0.59305
1A -> 6A -0.38575
1B -> 5B -0.38571
1B -> 6B 0.59308
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 18.2697 eV 67.86 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70606
1B -> 7B -0.70606
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 18.6778 eV 66.38 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.68848
1A -> 9A -0.16113
1B -> 8B 0.16105
1B -> 9B 0.68850
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 18.6778 eV 66.38 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.16113
1A -> 9A 0.68848
1B -> 8B -0.68850
1B -> 9B 0.16105
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 19.8669 eV 62.41 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.70139
1B -> 9B -0.70138
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:25:17 2021, MaxMem= 33554432 cpu: 9.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 26 3.401507
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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 1.800000( 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
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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 0.2939873381 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:25:17 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 Jan 19 19:25:17 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:25:17 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:25:17 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.02524422560810
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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=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.02442368664724
DIIS: error= 1.49D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.02442368664724 IErMin= 1 ErrMin= 1.49D-03
ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-05 BMatP= 5.42D-05
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.627 Goal= None Shift= 0.000
Gap= 1.627 Goal= None Shift= 0.000
GapD= 1.627 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.20D-05 MaxDP=1.39D-03 OVMax= 4.07D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.02444390432722 Delta-E= -0.000020217680 Rises=F Damp=F
DIIS: error= 1.01D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.02444390432722 IErMin= 2 ErrMin= 1.01D-04
ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 5.42D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
Coeff-Com: 0.556D-01 0.944D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.555D-01 0.944D+00
Gap= 0.173 Goal= None Shift= 0.000
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=7.96D-06 MaxDP=1.57D-04 DE=-2.02D-05 OVMax= 4.40D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.02444434163492 Delta-E= -0.000000437308 Rises=F Damp=F
DIIS: error= 6.24D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.02444434163492 IErMin= 1 ErrMin= 6.24D-06
ErrMax= 6.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 2.32D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.173 Goal= None Shift= 0.000
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=7.96D-06 MaxDP=1.57D-04 DE=-4.37D-07 OVMax= 2.42D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.02444434234079 Delta-E= -0.000000000706 Rises=F Damp=F
DIIS: error= 6.24D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.02444434234079 IErMin= 2 ErrMin= 6.24D-07
ErrMax= 6.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 2.32D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.333D-01 0.967D+00
Coeff: 0.333D-01 0.967D+00
Gap= 0.173 Goal= None Shift= 0.000
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=5.84D-08 MaxDP=1.12D-06 DE=-7.06D-10 OVMax= 4.05D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.02444434234422 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 6.07D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.02444434234422 IErMin= 3 ErrMin= 6.07D-07
ErrMax= 6.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-12 BMatP= 1.44D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.957D-02 0.402D+00 0.588D+00
Coeff: 0.957D-02 0.402D+00 0.588D+00
Gap= 0.173 Goal= None Shift= 0.000
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=3.25D-08 MaxDP=8.21D-07 DE=-3.43D-12 OVMax= 4.05D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.02444434234532 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 5.43D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.02444434234532 IErMin= 4 ErrMin= 5.43D-07
ErrMax= 5.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-12 BMatP= 7.22D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.279D-02 0.222D-01 0.469D+00 0.512D+00
Coeff: -0.279D-02 0.222D-01 0.469D+00 0.512D+00
Gap= 0.173 Goal= None Shift= 0.000
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=1.54D-08 MaxDP=3.98D-07 DE=-1.10D-12 OVMax= 1.92D-06
Cycle 7 Pass 1 IDiag 1:
E= -1.02444434234961 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 9.03D-10 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1.02444434234961 IErMin= 5 ErrMin= 9.03D-10
ErrMax= 9.03D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-17 BMatP= 5.73D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.127D-03-0.231D-02-0.265D-01-0.268D-01 0.106D+01
Coeff: 0.127D-03-0.231D-02-0.265D-01-0.268D-01 0.106D+01
Gap= 0.173 Goal= None Shift= 0.000
Gap= 0.173 Goal= None Shift= 0.000
RMSDP=1.26D-10 MaxDP=1.75D-09 DE=-4.29D-12 OVMax= 3.61D-09
SCF Done: E(UB3LYP) = -1.02444434235 A.U. after 7 cycles
NFock= 7 Conv=0.13D-09 -V/T= 2.3274
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.717584970958D-01 PE=-2.461315027569D+00 EE= 3.711248500185D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:25:19 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 0.12511218D+02
**** Warning!!: The largest beta MO coefficient is 0.12511218D+02
Leave Link 801 at Tue Jan 19 19:25:19 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.446604636600525
Root 2 : 6.491134177842753
Root 3 : 11.049927809183040
Root 4 : 11.990629111534270
Root 5 : 12.662776667617200
Root 6 : 13.600567085974990
Root 7 : 13.815197908579460
Root 8 : 13.815197908591440
Root 9 : 15.743441053057580
Root 10 : 16.039858848880200
Root 11 : 16.039858848890660
Root 12 : 17.974022160351660
Root 13 : 18.446723436894510
Root 14 : 18.446723438144840
Root 15 : 19.652234641600840
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001866758394519
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001740858267954
Root 7 not converged, maximum delta is 0.043665247702736
Root 8 not converged, maximum delta is 0.043665247702718
Root 9 not converged, maximum delta is 0.001756809256238
Root 10 not converged, maximum delta is 0.001389963525994
Root 11 not converged, maximum delta is 0.001389963526036
Root 12 not converged, maximum delta is 0.002906499135863
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.081593990777003
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.081590518148163
Root 15 not converged, maximum delta is 0.001114131667290
Excitation Energies [eV] at current iteration:
Root 1 : -2.446739135058988 Change is -0.000134498458462
Root 2 : 6.491009645367175 Change is -0.000124532475577
Root 3 : 11.049570221663610 Change is -0.000357587519429
Root 4 : 11.990214837285600 Change is -0.000414274248667
Root 5 : 12.662297988417260 Change is -0.000478679199940
Root 6 : 13.600079261868350 Change is -0.000487824106637
Root 7 : 13.815059186625320 Change is -0.000138721954140
Root 8 : 13.815059186637180 Change is -0.000138721954258
Root 9 : 15.741821417071190 Change is -0.001619635986383
Root 10 : 16.039538438044910 Change is -0.000320410835289
Root 11 : 16.039538438055370 Change is -0.000320410835295
Root 12 : 17.971045796316130 Change is -0.002976364035524
Root 13 : 18.446501817283970 Change is -0.000221620860873
Root 14 : 18.446501834945800 Change is -0.000221601948715
Root 15 : 19.651971568579950 Change is -0.000263073020890
Iteration 3 Dimension 82 NMult 60 NNew 22
CISAX will form 22 AO SS matrices at one time.
NMat= 22 NSing= 22 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.491308769197329
Root 8 not converged, maximum delta is 0.491308769197267
Root 9 has converged.
Root 10 not converged, maximum delta is 0.137490682571053
Root 11 not converged, maximum delta is 0.137490682571027
Root 12 has converged.
Root 13 not converged, maximum delta is 0.460826657624596
Root 14 not converged, maximum delta is 0.460824516305038
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.446737828438864 Change is 0.000001306620124
Root 2 : 6.491009623310456 Change is -0.000000022056719
Root 3 : 11.049570056499230 Change is -0.000000165164375
Root 4 : 11.990214601231520 Change is -0.000000236054080
Root 5 : 12.662297942077180 Change is -0.000000046340078
Root 6 : 13.600078978723050 Change is -0.000000283145302
Root 7 : 13.815059083330490 Change is -0.000000103294826
Root 8 : 13.815059083331180 Change is -0.000000103306001
Root 9 : 15.741820717830060 Change is -0.000000699241133
Root 10 : 16.039538248296110 Change is -0.000000189748806
Root 11 : 16.039538248305760 Change is -0.000000189749601
Root 12 : 17.971044804894060 Change is -0.000000991422074
Root 13 : 18.446501496813150 Change is -0.000000320470822
Root 14 : 18.446501500522630 Change is -0.000000334423168
Root 15 : 19.651971326403470 Change is -0.000000242176482
Iteration 4 Dimension 84 NMult 82 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 0.474964998333210
Root 8 not converged, maximum delta is 0.474964998333137
Root 9 has converged.
Root 10 not converged, maximum delta is 0.017215722386021
Root 11 not converged, maximum delta is 0.017215722386001
Root 12 has converged.
Root 13 not converged, maximum delta is 0.168103721664615
Root 14 not converged, maximum delta is 0.168099208922338
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.446737828438813 Change is 0.000000000000051
Root 2 : 6.491009623310988 Change is 0.000000000000532
Root 3 : 11.049570056499200 Change is -0.000000000000030
Root 4 : 11.990214601231500 Change is -0.000000000000027
Root 5 : 12.662297942077230 Change is 0.000000000000045
Root 6 : 13.600078978723010 Change is -0.000000000000042
Root 7 : 13.815059083324950 Change is -0.000000000005544
Root 8 : 13.815059083336730 Change is 0.000000000005547
Root 9 : 15.741820717829990 Change is -0.000000000000073
Root 10 : 16.039538248296030 Change is -0.000000000000085
Root 11 : 16.039538248305850 Change is 0.000000000000088
Root 12 : 17.971044804894080 Change is 0.000000000000027
Root 13 : 18.446501496011710 Change is -0.000000000801442
Root 14 : 18.446501496246510 Change is -0.000000004276114
Root 15 : 19.651971326230740 Change is -0.000000000172730
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.030 Y2= 0.030 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= 1.121 Y2= 0.121 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= 1.001 Y2= 0.001 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= 1.005 Y2= 0.005 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= 1.002 Y2= 0.002 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= 1.023 Y2= 0.023 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 11 X2= 1.001 Y2= 0.001 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= 12 X2= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.8727 3.5071 0.5577
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 -0.0660 0.0044 0.0015
7 0.0000 0.0000 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 -1.3746 0.1301 0.0000 1.9064 0.7491
11 0.1301 1.3746 0.0000 1.9064 0.7491
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 -0.4427 0.1960 0.5477
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 0.0195 0.0004 0.0005
7 0.0000 0.0000 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 0.6610 -0.0625 0.0000 0.4409 0.4987
11 -0.0625 -0.6610 0.0000 0.4409 0.4987
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 0.1064 1.1243 0.0000
11 1.1243 -0.1064 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.1360 -0.8218 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 -1.5059 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 -0.9039 -0.9039 -0.7659 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0664 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 1.1243 -0.1064
11 0.0000 0.0000 0.0000 0.0000 -0.1064 -1.1243
12 0.2133 0.2133 -2.2863 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 -1.4213 -0.2352
<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
10 103.4032 -103.4032 0.0000 0.0000
11 -103.4032 103.4032 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 -0.8291 0.8291 0.5527
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 -0.0013 0.0013 0.0009
7 0.0000 0.0000 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 -0.9087 -0.0081 0.0000 0.9168 0.6112
11 -0.0081 -0.9087 0.0000 0.9168 0.6112
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 -2.4467 eV -506.73 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70924
1A -> 4A 0.10460
1B -> 2B 0.70924
1B -> 4B -0.10460
1A <- 2A -0.10200
1B <- 2B 0.10200
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.11436030697
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 6.4910 eV 191.01 nm f=0.5577 <S**2>=0.000
1A -> 2A 0.73795
1A -> 4A 0.12516
1B -> 2B 0.73795
1B -> 4B 0.12516
1A <- 2A -0.24049
1B <- 2B -0.24049
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.0496 eV 112.21 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70657
1B -> 3B 0.70657
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.9902 eV 103.40 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70111
1B -> 4B -0.70111
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.6623 eV 97.92 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70646
1B -> 3B 0.70646
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.6001 eV 91.16 nm f=0.0015 <S**2>=0.000
1A -> 2A 0.15345
1A -> 4A -0.69821
1B -> 2B 0.15345
1B -> 4B -0.69821
1A <- 2A -0.10263
1B <- 2B -0.10263
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8151 eV 89.75 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70052
1B -> 5B 0.15681
1B -> 6B -0.68990
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8151 eV 89.75 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70052
1B -> 5B -0.68990
1B -> 6B -0.15681
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 15.7418 eV 78.76 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70662
1B -> 7B -0.70662
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.0395 eV 77.30 nm f=0.7491 <S**2>=0.000
1A -> 5A -0.68767
1A -> 6A -0.16616
1B -> 6B -0.70176
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 16.0395 eV 77.30 nm f=0.7491 <S**2>=0.000
1A -> 5A -0.16616
1A -> 6A 0.68767
1B -> 5B 0.70176
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 17.9710 eV 68.99 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70609
1B -> 7B -0.70609
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 18.4465 eV 67.21 nm f=0.0000 <S**2>=2.000
1A -> 9A -0.70436
1B -> 8B 0.66183
1B -> 9B 0.24895
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 18.4465 eV 67.21 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.70436
1B -> 8B 0.24895
1B -> 9B -0.66183
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 19.6520 eV 63.09 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.53209
1A -> 9A -0.46570
1B -> 8B -0.59138
1B -> 9B 0.38765
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:25:31 2021, MaxMem= 33554432 cpu: 10.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 27 3.495993
Leave Link 108 at Tue Jan 19 19:25:31 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 Jan 19 19:25:31 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:25:31 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 Jan 19 19:25:32 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:25:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:25:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.01970697659118
Leave Link 401 at Tue Jan 19 19:25:32 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=8160732.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.01835209129835
DIIS: error= 1.38D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01835209129835 IErMin= 1 ErrMin= 1.38D-03
ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-05 BMatP= 4.66D-05
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.666 Goal= None Shift= 0.000
Gap= 1.666 Goal= None Shift= 0.000
GapD= 1.666 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.90D-05 MaxDP=1.34D-03 OVMax= 3.84D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.01836990951635 Delta-E= -0.000017818218 Rises=F Damp=F
DIIS: error= 9.35D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01836990951635 IErMin= 2 ErrMin= 9.35D-05
ErrMax= 9.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 4.66D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.556D-01 0.944D+00
Coeff: 0.556D-01 0.944D+00
Gap= 0.164 Goal= None Shift= 0.000
Gap= 0.164 Goal= None Shift= 0.000
RMSDP=7.60D-06 MaxDP=1.47D-04 DE=-1.78D-05 OVMax= 4.01D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.01837003591069 Delta-E= -0.000000126394 Rises=F Damp=F
DIIS: error= 5.23D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01837003591069 IErMin= 1 ErrMin= 5.23D-06
ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 1.32D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.164 Goal= None Shift= 0.000
Gap= 0.164 Goal= None Shift= 0.000
RMSDP=7.60D-06 MaxDP=1.47D-04 DE=-1.26D-07 OVMax= 2.03D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.01837003639823 Delta-E= -0.000000000488 Rises=F Damp=F
DIIS: error= 4.96D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01837003639823 IErMin= 2 ErrMin= 4.96D-07
ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-12 BMatP= 1.32D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.362D-01 0.964D+00
Coeff: 0.362D-01 0.964D+00
Gap= 0.164 Goal= None Shift= 0.000
Gap= 0.164 Goal= None Shift= 0.000
RMSDP=4.01D-08 MaxDP=5.30D-07 DE=-4.88D-10 OVMax= 1.99D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.01837003640298 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 3.24D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.01837003640298 IErMin= 3 ErrMin= 3.24D-08
ErrMax= 3.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-14 BMatP= 8.27D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.456D-02 0.193D-01 0.985D+00
Coeff: -0.456D-02 0.193D-01 0.985D+00
Gap= 0.164 Goal= None Shift= 0.000
Gap= 0.164 Goal= None Shift= 0.000
RMSDP=3.89D-09 MaxDP=8.47D-08 DE=-4.75D-12 OVMax= 1.40D-07
SCF Done: E(UB3LYP) = -1.01837003640 A.U. after 5 cycles
NFock= 5 Conv=0.39D-08 -V/T= 2.3228
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.698578301718D-01 PE=-2.438488856526D+00 EE= 3.642192555784D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:25:33 2021, MaxMem= 33554432 cpu: 0.8
(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 0.12504498D+02
**** Warning!!: The largest beta MO coefficient is 0.12504498D+02
Leave Link 801 at Tue Jan 19 19:25:33 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.513596629431344
Root 2 : 6.293537800107470
Root 3 : 11.016010446854070
Root 4 : 11.886372205055610
Root 5 : 12.614953477566160
Root 6 : 13.459126210571560
Root 7 : 13.799051780242920
Root 8 : 13.799051780254680
Root 9 : 15.423276889039000
Root 10 : 15.986814505376740
Root 11 : 15.986814505387980
Root 12 : 17.684792774933410
Root 13 : 18.225274974229330
Root 14 : 18.225275223474070
Root 15 : 19.446310115819550
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001920970431977
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001785093646879
Root 7 not converged, maximum delta is 0.001336369589072
Root 8 not converged, maximum delta is 0.001336369589138
Root 9 not converged, maximum delta is 0.001384986726087
Root 10 not converged, maximum delta is 0.001329345219088
Root 11 not converged, maximum delta is 0.001329345219097
Root 12 not converged, maximum delta is 0.002148109382536
Root 13 not converged, maximum delta is 0.046600083519745
Root 14 not converged, maximum delta is 0.046595780829593
Root 15 not converged, maximum delta is 0.001189946798881
Excitation Energies [eV] at current iteration:
Root 1 : -2.513673259072548 Change is -0.000076629641204
Root 2 : 6.293433180158685 Change is -0.000104619948785
Root 3 : 11.015791294200370 Change is -0.000219152653700
Root 4 : 11.885909388100940 Change is -0.000462816954674
Root 5 : 12.614568965584780 Change is -0.000384511981373
Root 6 : 13.458633607361890 Change is -0.000492603209674
Root 7 : 13.798829420818120 Change is -0.000222359424800
Root 8 : 13.798829420829990 Change is -0.000222359424682
Root 9 : 15.421972633563760 Change is -0.001304255475242
Root 10 : 15.986564171457480 Change is -0.000250333919257
Root 11 : 15.986564171468740 Change is -0.000250333919242
Root 12 : 17.682414707092420 Change is -0.002378067840996
Root 13 : 18.225075902645360 Change is -0.000199071583967
Root 14 : 18.225075962858810 Change is -0.000199260615259
Root 15 : 19.446047395280740 Change is -0.000262720538817
Iteration 3 Dimension 82 NMult 60 NNew 22
CISAX will form 22 AO SS matrices at one time.
NMat= 22 NSing= 22 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.011516301803095
Root 8 not converged, maximum delta is 0.011516301803311
Root 9 has converged.
Root 10 not converged, maximum delta is 0.391402442408842
Root 11 not converged, maximum delta is 0.391402442408636
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.179435124776227
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.179433760254581
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.513670760584716 Change is 0.000002498487832
Root 2 : 6.293433150633682 Change is -0.000000029525003
Root 3 : 11.015791272746670 Change is -0.000000021453702
Root 4 : 11.885908842057450 Change is -0.000000546043491
Root 5 : 12.614568945153440 Change is -0.000000020431340
Root 6 : 13.458633082638450 Change is -0.000000524723439
Root 7 : 13.798829257011350 Change is -0.000000163806768
Root 8 : 13.798829257023260 Change is -0.000000163806729
Root 9 : 15.421972378843950 Change is -0.000000254719812
Root 10 : 15.986564067698650 Change is -0.000000103758835
Root 11 : 15.986564067702300 Change is -0.000000103766442
Root 12 : 17.682414001483530 Change is -0.000000705608891
Root 13 : 18.225075688349850 Change is -0.000000274508963
Root 14 : 18.225075688436120 Change is -0.000000214209236
Root 15 : 19.446047029726830 Change is -0.000000365553907
Iteration 4 Dimension 83 NMult 82 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
DSYEVD-2 returned Info= 167 IAlg= 4 N= 83 NDim= 83 NE2= 292609 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 0.009548871517421
Root 8 not converged, maximum delta is 0.009548871517640
Root 9 has converged.
Root 10 not converged, maximum delta is 0.389391246733776
Root 11 not converged, maximum delta is 0.389391246733573
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.059750976245508
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.059750188709162
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.513670760584385 Change is 0.000000000000331
Root 2 : 6.293433150632983 Change is -0.000000000000699
Root 3 : 11.015791272746690 Change is 0.000000000000026
Root 4 : 11.885908842057450 Change is 0.000000000000000
Root 5 : 12.614568945153550 Change is 0.000000000000104
Root 6 : 13.458633082638470 Change is 0.000000000000020
Root 7 : 13.798829257011200 Change is -0.000000000000151
Root 8 : 13.798829257023070 Change is -0.000000000000190
Root 9 : 15.421972378843940 Change is -0.000000000000012
Root 10 : 15.986564067694830 Change is -0.000000000003819
Root 11 : 15.986564067706120 Change is 0.000000000003822
Root 12 : 17.682414001483560 Change is 0.000000000000036
Root 13 : 18.225075688101750 Change is -0.000000000334375
Root 14 : 18.225075688349130 Change is -0.000000000000722
Root 15 : 19.446046674234280 Change is -0.000000355492546
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.017 Y2= 0.017 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= 1.134 Y2= 0.134 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= 1.001 Y2= 0.001 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= 1.005 Y2= 0.005 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= 5 X2= 1.002 Y2= 0.002 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= 1.023 Y2= 0.023 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.8863 3.5579 0.5486
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 -0.0993 0.0099 0.0032
7 0.0000 0.0000 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 -1.3797 -0.1225 0.0000 1.9185 0.7514
11 -0.1225 1.3797 0.0000 1.9185 0.7514
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 -0.4322 0.1868 0.5383
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 0.0348 0.0012 0.0016
7 0.0000 0.0000 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 0.6585 0.0585 0.0000 0.4371 0.4960
11 0.0585 -0.6585 0.0000 0.4371 0.4960
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 -0.1022 1.1511 0.0000
11 1.1511 0.1022 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.1420 -0.8577 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 -1.5108 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 -0.9057 -0.9057 -0.7670 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1217 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 1.1511 0.1022
11 0.0000 0.0000 0.0000 0.0000 0.1022 -1.1511
12 0.1996 0.1996 -2.3193 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 -1.4348 -0.2375
<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 -99.6924 99.6924 0.0000 0.0000
11 99.6924 -99.6924 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 -0.8152 0.8152 0.5434
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 -0.0035 0.0035 0.0023
7 0.0000 0.0000 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 -0.9085 -0.0072 0.0000 0.9157 0.6105
11 -0.0072 -0.9085 0.0000 0.9157 0.6105
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 -2.5137 eV -493.24 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70565
1B -> 2B 0.70565
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.11074574113
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 6.2934 eV 197.01 nm f=0.5486 <S**2>=0.000
1A -> 2A 0.74295
1A -> 4A 0.12155
1B -> 2B 0.74295
1B -> 4B 0.12155
1A <- 2A -0.25364
1B <- 2B -0.25364
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.0158 eV 112.55 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70663
1B -> 3B 0.70663
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.8859 eV 104.31 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70148
1B -> 4B -0.70148
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.6146 eV 98.29 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 13.4586 eV 92.12 nm f=0.0032 <S**2>=0.000
1A -> 2A 0.15128
1A -> 4A -0.69883
1B -> 2B 0.15128
1B -> 4B -0.69883
1A <- 2A -0.10370
1B <- 2B -0.10370
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7988 eV 89.85 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.68463
1A -> 6A -0.17844
1B -> 5B 0.17829
1B -> 6B -0.68467
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.7988 eV 89.85 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.17844
1A -> 6A 0.68463
1B -> 5B -0.68467
1B -> 6B -0.17829
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 15.4220 eV 80.39 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70674
1B -> 7B -0.70674
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.9866 eV 77.56 nm f=0.7514 <S**2>=0.000
1A -> 5A -0.70532
1B -> 6B -0.70533
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.9866 eV 77.56 nm f=0.7514 <S**2>=0.000
1A -> 6A 0.70532
1B -> 5B 0.70533
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 17.6824 eV 70.12 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70612
1B -> 7B -0.70612
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 18.2251 eV 68.03 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.34798
1A -> 9A -0.61557
1B -> 8B 0.61559
1B -> 9B -0.34794
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 18.2251 eV 68.03 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.61557
1A -> 9A -0.34798
1B -> 8B 0.34794
1B -> 9B 0.61559
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 19.4460 eV 63.76 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.13420
1A -> 9A -0.69426
1B -> 8B -0.69425
1B -> 9B -0.13424
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 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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 Jan 19 19:25:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:25:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.01444233773599
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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=8160732.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.01255103255027
DIIS: error= 1.28D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01255103255027 IErMin= 1 ErrMin= 1.28D-03
ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-05 BMatP= 4.01D-05
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.702 Goal= None Shift= 0.000
Gap= 1.702 Goal= None Shift= 0.000
GapD= 1.702 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.63D-05 MaxDP=1.30D-03 OVMax= 3.62D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.01256675105842 Delta-E= -0.000015718508 Rises=F Damp=F
DIIS: error= 8.73D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01256675105842 IErMin= 2 ErrMin= 8.73D-05
ErrMax= 8.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 4.01D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.557D-01 0.944D+00
Coeff: 0.557D-01 0.944D+00
Gap= 0.156 Goal= None Shift= 0.000
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=7.29D-06 MaxDP=1.39D-04 DE=-1.57D-05 OVMax= 3.67D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.01256584900213 Delta-E= 0.000000902056 Rises=F Damp=F
DIIS: error= 5.03D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01256584900213 IErMin= 1 ErrMin= 5.03D-06
ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 1.18D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.156 Goal= None Shift= 0.000
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=7.29D-06 MaxDP=1.39D-04 DE= 9.02D-07 OVMax= 1.75D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.01256584938935 Delta-E= -0.000000000387 Rises=F Damp=F
DIIS: error= 3.86D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01256584938935 IErMin= 2 ErrMin= 3.86D-07
ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-12 BMatP= 1.18D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.203D-01 0.980D+00
Coeff: 0.203D-01 0.980D+00
Gap= 0.156 Goal= None Shift= 0.000
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=3.18D-08 MaxDP=4.21D-07 DE=-3.87D-10 OVMax= 1.65D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.01256584939261 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 3.46D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.01256584939261 IErMin= 3 ErrMin= 3.46D-08
ErrMax= 3.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-14 BMatP= 6.10D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.461D-02 0.293D-01 0.975D+00
Coeff: -0.461D-02 0.293D-01 0.975D+00
Gap= 0.156 Goal= None Shift= 0.000
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=3.41D-09 MaxDP=8.29D-08 DE=-3.26D-12 OVMax= 1.35D-07
SCF Done: E(UB3LYP) = -1.01256584939 A.U. after 5 cycles
NFock= 5 Conv=0.34D-08 -V/T= 2.3175
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.685263059698D-01 PE=-2.417172581015D+00 EE= 3.575661053417D-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 0.12499829D+02
**** Warning!!: The largest beta MO coefficient is 0.12499829D+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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.557471902137341
Root 2 : 6.102369450747419
Root 3 : 10.984718935681320
Root 4 : 11.789448695429460
Root 5 : 12.570863401159690
Root 6 : 13.328998548030250
Root 7 : 13.789235653290910
Root 8 : 13.789235653302070
Root 9 : 15.119145438022550
Root 10 : 15.940756273836260
Root 11 : 15.940756273847740
Root 12 : 17.407559797611050
Root 13 : 18.013208488082040
Root 14 : 18.013209145253860
Root 15 : 19.248855653167860
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002131074685002
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001706655193427
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.001251343292179
Root 10 not converged, maximum delta is 0.192786230162204
Root 11 not converged, maximum delta is 0.192786230162181
Root 12 not converged, maximum delta is 0.001734563903346
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.011777283917442
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.011770370109283
Root 15 not converged, maximum delta is 0.001111298172644
Excitation Energies [eV] at current iteration:
Root 1 : -2.557520458353949 Change is -0.000048556216607
Root 2 : 6.102283173932531 Change is -0.000086276814889
Root 3 : 10.984565863711390 Change is -0.000153071969930
Root 4 : 11.789043602183120 Change is -0.000405093246339
Root 5 : 12.570709446747670 Change is -0.000153954412016
Root 6 : 13.328539636778530 Change is -0.000458911251724
Root 7 : 13.789051534493000 Change is -0.000184118797906
Root 8 : 13.789051534504140 Change is -0.000184118797936
Root 9 : 15.118145600443700 Change is -0.000999837578852
Root 10 : 15.940406061186060 Change is -0.000350212650201
Root 11 : 15.940406061195510 Change is -0.000350212652231
Root 12 : 17.405849012354840 Change is -0.001710785256204
Root 13 : 18.013058386103890 Change is -0.000150759149980
Root 14 : 18.013058424022500 Change is -0.000150064059547
Root 15 : 19.248658081611060 Change is -0.000197571556797
Iteration 3 Dimension 78 NMult 60 NNew 18
CISAX will form 18 AO SS matrices at one time.
NMat= 18 NSing= 18 JSym2X= 0.
DSYEVD-2 returned Info= 157 IAlg= 4 N= 78 NDim= 78 NE2= 311366 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 0.005594089227001
Root 8 not converged, maximum delta is 0.005594089226597
Root 9 has converged.
Root 10 not converged, maximum delta is 0.351677469560973
Root 11 not converged, maximum delta is 0.351677469561221
Root 12 has converged.
Root 13 not converged, maximum delta is 0.264202481279512
Root 14 not converged, maximum delta is 0.264188991771996
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.557519519457436 Change is 0.000000938896512
Root 2 : 6.102283138857688 Change is -0.000000035074843
Root 3 : 10.984565856084730 Change is -0.000000007626659
Root 4 : 11.789043421860250 Change is -0.000000180322874
Root 5 : 12.570709328636430 Change is -0.000000118111240
Root 6 : 13.328538419413010 Change is -0.000001217365513
Root 7 : 13.789051529885490 Change is -0.000000004607510
Root 8 : 13.789051529896700 Change is -0.000000004607438
Root 9 : 15.118145220137310 Change is -0.000000380306392
Root 10 : 15.940405878736930 Change is -0.000000182449132
Root 11 : 15.940405878746560 Change is -0.000000182448951
Root 12 : 17.405848420915600 Change is -0.000000591439238
Root 13 : 18.013058292815290 Change is -0.000000093288596
Root 14 : 18.013058293036380 Change is -0.000000130986112
Root 15 : 19.248652247410390 Change is -0.000005834200667
Iteration 4 Dimension 83 NMult 78 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
DSYEVD-2 returned Info= 167 IAlg= 4 N= 83 NDim= 83 NE2= 292609 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 0.375073052102110
Root 8 not converged, maximum delta is 0.375073052101668
Root 9 has converged.
Root 10 not converged, maximum delta is 0.009379603155174
Root 11 not converged, maximum delta is 0.009379603155452
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.125042038466564
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.125041995686046
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.557519519457260 Change is 0.000000000000177
Root 2 : 6.102283138857957 Change is 0.000000000000270
Root 3 : 10.984565856084700 Change is -0.000000000000038
Root 4 : 11.789043421860150 Change is -0.000000000000098
Root 5 : 12.570709328636460 Change is 0.000000000000026
Root 6 : 13.328538419412960 Change is -0.000000000000056
Root 7 : 13.789051408217300 Change is -0.000000121668194
Root 8 : 13.789051408223200 Change is -0.000000121673496
Root 9 : 15.118145220137300 Change is -0.000000000000012
Root 10 : 15.940405878731760 Change is -0.000000000005166
Root 11 : 15.940405878741700 Change is -0.000000000004858
Root 12 : 17.405848420915570 Change is -0.000000000000033
Root 13 : 18.013058292709160 Change is -0.000000000327221
Root 14 : 18.013058292816190 Change is 0.000000000000903
Root 15 : 19.248652091966630 Change is -0.000000155443765
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.010 Y2= 0.010 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= 1.148 Y2= 0.148 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= 1.001 Y2= 0.001 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= 1.006 Y2= 0.006 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= 1.002 Y2= 0.002 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= 1.024 Y2= 0.024 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= 7 X2= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.003 Y2= 0.003 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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=-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 1.8984 3.6038 0.5388
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 -0.1311 0.0172 0.0056
7 0.0000 0.0000 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 -1.3185 -0.4372 0.0000 1.9296 0.7536
11 -0.4372 1.3185 0.0000 1.9296 0.7536
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 -0.4215 0.1777 0.5283
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 0.0491 0.0024 0.0033
7 0.0000 0.0000 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 0.6249 0.2072 0.0000 0.4334 0.4933
11 0.2072 -0.6249 0.0000 0.4334 0.4933
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 -0.3720 1.1219 0.0000
11 1.1219 0.3720 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.1490 -0.8934 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 -1.5136 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 -0.9072 -0.9072 -0.7659 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1763 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 1.1219 0.3720
11 0.0000 0.0000 0.0000 0.0000 0.3720 -1.1219
12 0.1848 0.1848 -2.3529 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 -1.4484 -0.2415
<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 -346.8227 346.8227 0.0000 0.0000
11 346.8227 -346.8227 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 -0.8002 0.8002 0.5335
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 -0.0064 0.0064 0.0043
7 0.0000 0.0000 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 -0.8239 -0.0906 0.0000 0.9145 0.6097
11 -0.0906 -0.8239 0.0000 0.9145 0.6097
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 -2.5575 eV -484.78 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70371
1B -> 2B 0.70371
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.10655296642
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 6.1023 eV 203.18 nm f=0.5388 <S**2>=0.000
1A -> 2A 0.74817
1A -> 4A 0.11798
1B -> 2B 0.74817
1B -> 4B 0.11798
1A <- 2A -0.26693
1B <- 2B -0.26693
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.9846 eV 112.87 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70668
1B -> 3B 0.70668
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.7890 eV 105.17 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70182
1B -> 4B -0.70182
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.5707 eV 98.63 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70644
1B -> 3B 0.70644
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.3285 eV 93.02 nm f=0.0056 <S**2>=0.000
1A -> 2A 0.14915
1A -> 4A -0.69942
1B -> 2B 0.14915
1B -> 4B -0.69942
1A <- 2A -0.10467
1B <- 2B -0.10467
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7891 eV 89.91 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.13052
1A -> 6A 0.69536
1B -> 5B 0.13049
1B -> 6B -0.69537
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.7891 eV 89.91 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.69536
1A -> 6A 0.13052
1B -> 5B -0.69537
1B -> 6B -0.13049
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 15.1181 eV 82.01 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70687
1B -> 7B -0.70687
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.9404 eV 77.78 nm f=0.7536 <S**2>=0.000
1A -> 5A -0.47303
1A -> 6A -0.52602
1B -> 5B -0.47305
1B -> 6B -0.52600
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.9404 eV 77.78 nm f=0.7536 <S**2>=0.000
1A -> 5A 0.52602
1A -> 6A -0.47303
1B -> 5B 0.52600
1B -> 6B -0.47305
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 17.4058 eV 71.23 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70616
1B -> 7B -0.70616
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 18.0131 eV 68.83 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.70636
1B -> 8B 0.70636
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 18.0131 eV 68.83 nm f=0.0000 <S**2>=2.000
1A -> 9A -0.70636
1B -> 9B 0.70636
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 19.2487 eV 64.41 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.41258
1A -> 9A -0.57426
1B -> 8B -0.41254
1B -> 9B -0.57429
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:25:58 2021, MaxMem= 33554432 cpu: 10.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 29 3.684966
Leave Link 108 at Tue Jan 19 19:25:58 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 Jan 19 19:25:58 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:25:58 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= 1.46D-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 Jan 19 19:25:59 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:25:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:25:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.00944073484865
Leave Link 401 at Tue Jan 19 19:25:59 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=8160732.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.00701331263694
DIIS: error= 1.19D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00701331263694 IErMin= 1 ErrMin= 1.19D-03
ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 3.47D-05
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.732 Goal= None Shift= 0.000
Gap= 1.732 Goal= None Shift= 0.000
GapD= 1.732 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.39D-05 MaxDP=1.25D-03 OVMax= 3.41D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.00702719814890 Delta-E= -0.000013885512 Rises=F Damp=F
DIIS: error= 8.21D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00702719814890 IErMin= 2 ErrMin= 8.21D-05
ErrMax= 8.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 3.47D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.558D-01 0.944D+00
Coeff: 0.558D-01 0.944D+00
Gap= 0.149 Goal= None Shift= 0.000
Gap= 0.149 Goal= None Shift= 0.000
RMSDP=7.01D-06 MaxDP=1.31D-04 DE=-1.39D-05 OVMax= 3.36D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.00702514381390 Delta-E= 0.000002054335 Rises=F Damp=F
DIIS: error= 4.95D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00702514381390 IErMin= 1 ErrMin= 4.95D-06
ErrMax= 4.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 1.45D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.149 Goal= None Shift= 0.000
Gap= 0.149 Goal= None Shift= 0.000
RMSDP=7.01D-06 MaxDP=1.31D-04 DE= 2.05D-06 OVMax= 1.52D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.00702514416091 Delta-E= -0.000000000347 Rises=F Damp=F
DIIS: error= 2.99D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00702514416091 IErMin= 2 ErrMin= 2.99D-07
ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 1.45D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.653D-03 0.100D+01
Coeff: -0.653D-03 0.100D+01
Gap= 0.149 Goal= None Shift= 0.000
Gap= 0.149 Goal= None Shift= 0.000
RMSDP=2.81D-08 MaxDP=3.80D-07 DE=-3.47D-10 OVMax= 1.44D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.00702514416330 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.77D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.00702514416330 IErMin= 3 ErrMin= 3.77D-08
ErrMax= 3.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-14 BMatP= 4.94D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.405D-02 0.502D-01 0.954D+00
Coeff: -0.405D-02 0.502D-01 0.954D+00
Gap= 0.149 Goal= None Shift= 0.000
Gap= 0.149 Goal= None Shift= 0.000
RMSDP=3.75D-09 MaxDP=1.22D-07 DE=-2.39D-12 OVMax= 3.17D-07
SCF Done: E(UB3LYP) = -1.00702514416 A.U. after 5 cycles
NFock= 5 Conv=0.37D-08 -V/T= 2.3117
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.677064970589D-01 PE=-2.397259664928D+00 EE= 3.511550962240D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:26:00 2021, MaxMem= 33554432 cpu: 0.8
(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 0.12495476D+02
**** Warning!!: The largest beta MO coefficient is 0.12495476D+02
Leave Link 801 at Tue Jan 19 19:26:00 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 809553 trying DSYEV.
DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 809553 trying DSYEV.
Excitation Energies [eV] at current iteration:
Root 1 : -2.582944926378308
Root 2 : 5.917418925488757
Root 3 : 10.955491448029280
Root 4 : 11.699440124940190
Root 5 : 12.530474463764650
Root 6 : 13.209362071322550
Root 7 : 13.785454273588690
Root 8 : 13.785454273601120
Root 9 : 14.832655132888660
Root 10 : 15.901033409788700
Root 11 : 15.901033409802000
Root 12 : 17.144218245602590
Root 13 : 17.810255499478630
Root 14 : 17.810255659630610
Root 15 : 19.059628401403470
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 404776 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002199392310669
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001834350549730
Root 7 not converged, maximum delta is 0.002796455709958
Root 8 not converged, maximum delta is 0.002796455709965
Root 9 not converged, maximum delta is 0.001130317999154
Root 10 not converged, maximum delta is 0.001256087213921
Root 11 not converged, maximum delta is 0.001256087213431
Root 12 not converged, maximum delta is 0.001479026781468
Root 13 not converged, maximum delta is 0.273698265542579
Root 14 not converged, maximum delta is 0.273699443955676
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.582984275299304 Change is -0.000039348920997
Root 2 : 5.917337906595630 Change is -0.000081018893128
Root 3 : 10.955387164962310 Change is -0.000104283066964
Root 4 : 11.699029886172760 Change is -0.000410238767428
Root 5 : 12.530341931632620 Change is -0.000132532132029
Root 6 : 13.208836504717380 Change is -0.000525566605176
Root 7 : 13.785251274795310 Change is -0.000202998793387
Root 8 : 13.785251274807530 Change is -0.000202998793595
Root 9 : 14.831893872439880 Change is -0.000761260448784
Root 10 : 15.900718996832950 Change is -0.000314412955754
Root 11 : 15.900718996846230 Change is -0.000314412955772
Root 12 : 17.143166794049450 Change is -0.001051451553147
Root 13 : 17.810088527800400 Change is -0.000166971678234
Root 14 : 17.810088536497840 Change is -0.000167123132766
Root 15 : 19.059447258082980 Change is -0.000181143320494
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 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 0.094920682072125
Root 8 not converged, maximum delta is 0.094920682072114
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.290581345834673
Root 14 not converged, maximum delta is 0.290586758421083
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.582983289833148 Change is 0.000000985466157
Root 2 : 5.917337882681401 Change is -0.000000023914228
Root 3 : 10.955387117891510 Change is -0.000000047070804
Root 4 : 11.699029692408150 Change is -0.000000193764611
Root 5 : 12.530341921973610 Change is -0.000000009659009
Root 6 : 13.208836228088300 Change is -0.000000276629079
Root 7 : 13.785251162522350 Change is -0.000000112272952
Root 8 : 13.785251162534140 Change is -0.000000112273387
Root 9 : 14.831893588691810 Change is -0.000000283748067
Root 10 : 15.900718642733900 Change is -0.000000354099044
Root 11 : 15.900718642747670 Change is -0.000000354098563
Root 12 : 17.143166527761920 Change is -0.000000266287530
Root 13 : 17.810088093584870 Change is -0.000000434215525
Root 14 : 17.810088126081990 Change is -0.000000410415855
Root 15 : 19.059447195019600 Change is -0.000000063063375
Iteration 4 Dimension 82 NMult 80 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 0.091340371591337
Root 8 not converged, maximum delta is 0.091340371591236
Root 9 has converged.
Root 10 not converged, maximum delta is 0.093303130856710
Root 11 not converged, maximum delta is 0.093303130856776
Root 12 has converged.
Root 13 not converged, maximum delta is 0.111134613660062
Root 14 not converged, maximum delta is 0.111139024738579
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.582983289833227 Change is -0.000000000000079
Root 2 : 5.917337882681623 Change is 0.000000000000222
Root 3 : 10.955387117891400 Change is -0.000000000000112
Root 4 : 11.699029692408110 Change is -0.000000000000042
Root 5 : 12.530341921973600 Change is -0.000000000000012
Root 6 : 13.208836228088330 Change is 0.000000000000032
Root 7 : 13.785251162521870 Change is -0.000000000000483
Root 8 : 13.785251162534280 Change is 0.000000000000139
Root 9 : 14.831893588691800 Change is -0.000000000000006
Root 10 : 15.900718642734170 Change is 0.000000000000263
Root 11 : 15.900718642747020 Change is -0.000000000000643
Root 12 : 17.143166527761940 Change is 0.000000000000024
Root 13 : 17.810088092218750 Change is -0.000000001366119
Root 14 : 17.810088092612690 Change is -0.000000033469295
Root 15 : 19.059446435245970 Change is -0.000000759773634
Iteration 5 Dimension 83 NMult 82 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 not converged, maximum delta is 0.007418818413070
Root 8 not converged, maximum delta is 0.007418818412904
Root 9 has converged.
Root 10 not converged, maximum delta is 0.029592141952072
Root 11 not converged, maximum delta is 0.029592141951863
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.088556636559979
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.088556487940907
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.582983289833323 Change is -0.000000000000096
Root 2 : 5.917337882681540 Change is -0.000000000000083
Root 3 : 10.955387117891460 Change is 0.000000000000060
Root 4 : 11.699029692408140 Change is 0.000000000000036
Root 5 : 12.530341921973610 Change is 0.000000000000012
Root 6 : 13.208836228088250 Change is -0.000000000000082
Root 7 : 13.785251162521820 Change is -0.000000000000048
Root 8 : 13.785251162534290 Change is 0.000000000000012
Root 9 : 14.831893588691810 Change is 0.000000000000006
Root 10 : 15.900718642734330 Change is 0.000000000000166
Root 11 : 15.900718642746450 Change is -0.000000000000574
Root 12 : 17.143166527761940 Change is -0.000000000000003
Root 13 : 17.810088092181510 Change is -0.000000000431188
Root 14 : 17.810088092217570 Change is -0.000000000001178
Root 15 : 19.059446386737900 Change is -0.000000048508063
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.006 Y2= 0.006 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= 1.163 Y2= 0.163 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= 1.001 Y2= 0.001 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= 1.006 Y2= 0.006 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= 1.002 Y2= 0.002 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= 1.024 Y2= 0.024 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.003 Y2= 0.003 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 12 X2= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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=-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 1.9091 3.6448 0.5284
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 -0.1615 0.0261 0.0084
7 0.0000 0.0000 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 -1.3928 0.0022 0.0000 1.9398 0.7557
11 0.0022 1.3928 0.0000 1.9398 0.7557
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 -0.4109 0.1689 0.5177
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 0.0624 0.0039 0.0054
7 0.0000 0.0000 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 0.6558 -0.0010 0.0000 0.4300 0.4906
11 -0.0010 -0.6558 0.0000 0.4300 0.4906
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 0.0019 1.2083 0.0000
11 1.2083 -0.0019 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.1531 -0.9297 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 -1.5142 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 -0.9084 -0.9084 -0.7620 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.2300 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 1.2083 -0.0019
11 0.0000 0.0000 0.0000 0.0000 -0.0019 -1.2083
12 0.1688 0.1688 -2.3871 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 -1.4632 -0.2409
<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 1.8468 -1.8467 0.0000 0.0000
11 -1.8467 1.8468 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 -0.7845 0.7845 0.5230
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 -0.0101 0.0101 0.0067
7 0.0000 0.0000 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 -0.9133 0.0000 0.0000 0.9133 0.6089
11 0.0000 -0.9133 0.0000 0.9133 0.6089
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 -2.5830 eV -480.00 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70300
1B -> 2B 0.70300
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.10194803758
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 5.9173 eV 209.53 nm f=0.5284 <S**2>=0.000
1A -> 2A 0.75360
1A -> 4A 0.11449
1B -> 2B 0.75360
1B -> 4B 0.11449
1A <- 2A -0.28037
1B <- 2B -0.28037
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.9554 eV 113.17 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70673
1B -> 3B 0.70673
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.6990 eV 105.98 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70212
1B -> 4B -0.70212
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.5303 eV 98.95 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70644
1B -> 3B 0.70644
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.2088 eV 93.86 nm f=0.0084 <S**2>=0.000
1A -> 2A 0.14709
1A -> 4A -0.69998
1B -> 2B 0.14709
1B -> 4B -0.69998
1A <- 2A -0.10556
1B <- 2B -0.10556
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7853 eV 89.94 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.67259
1A -> 6A -0.21951
1B -> 5B -0.67262
1B -> 6B 0.21943
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.7853 eV 89.94 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.21951
1A -> 6A 0.67259
1B -> 5B -0.21943
1B -> 6B -0.67262
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.8319 eV 83.59 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70699
1B -> 7B -0.70699
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.9007 eV 77.97 nm f=0.7557 <S**2>=0.000
1A -> 5A -0.66729
1A -> 6A 0.23485
1B -> 5B -0.66732
1B -> 6B 0.23476
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.9007 eV 77.97 nm f=0.7557 <S**2>=0.000
1A -> 5A 0.23485
1A -> 6A 0.66729
1B -> 5B 0.23476
1B -> 6B 0.66732
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 17.1432 eV 72.32 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70620
1B -> 7B -0.70620
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 17.8101 eV 69.61 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.54448
1A -> 9A -0.45123
1B -> 8B 0.45125
1B -> 9B 0.54446
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 17.8101 eV 69.61 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.45123
1A -> 9A 0.54448
1B -> 8B -0.54446
1B -> 9B 0.45125
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 19.0594 eV 65.05 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.65963
1A -> 9A -0.25474
1B -> 8B -0.25476
1B -> 9B -0.65962
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:26:11 2021, MaxMem= 33554432 cpu: 10.0
(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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:26:11 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= 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:26:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:26:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.00469231952751
Leave Link 401 at Tue Jan 19 19:26:12 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=8160732.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.00173090227976
DIIS: error= 1.11D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00173090227976 IErMin= 1 ErrMin= 1.11D-03
ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-05 BMatP= 3.01D-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= 1.753 Goal= None Shift= 0.000
Gap= 1.753 Goal= None Shift= 0.000
GapD= 1.753 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.20D-05 MaxDP=1.21D-03 OVMax= 3.22D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.00174319215037 Delta-E= -0.000012289871 Rises=F Damp=F
DIIS: error= 7.75D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00174319215037 IErMin= 2 ErrMin= 7.75D-05
ErrMax= 7.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 3.01D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.559D-01 0.944D+00
Coeff: 0.559D-01 0.944D+00
Gap= 0.141 Goal= None Shift= 0.000
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=6.77D-06 MaxDP=1.24D-04 DE=-1.23D-05 OVMax= 3.08D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.00174052827669 Delta-E= 0.000002663874 Rises=F Damp=F
DIIS: error= 5.07D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00174052827669 IErMin= 1 ErrMin= 5.07D-06
ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.51D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.141 Goal= None Shift= 0.000
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=6.77D-06 MaxDP=1.24D-04 DE= 2.66D-06 OVMax= 1.44D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.00174052854844 Delta-E= -0.000000000272 Rises=F Damp=F
DIIS: error= 1.42D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00174052854844 IErMin= 2 ErrMin= 1.42D-06
ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 1.51D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.210D-01 0.979D+00
Coeff: 0.210D-01 0.979D+00
Gap= 0.141 Goal= None Shift= 0.000
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=1.54D-07 MaxDP=3.51D-06 DE=-2.72D-10 OVMax= 1.92D-05
Cycle 5 Pass 1 IDiag 1:
E= -1.00174052834434 Delta-E= 0.000000000204 Rises=F Damp=F
DIIS: error= 4.07D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1.00174052854844 IErMin= 2 ErrMin= 1.42D-06
ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 4.12D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.105D-01 0.743D+00 0.267D+00
Coeff: -0.105D-01 0.743D+00 0.267D+00
Gap= 0.141 Goal= None Shift= 0.000
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=1.15D-07 MaxDP=2.64D-06 DE= 2.04D-10 OVMax= 1.45D-05
Cycle 6 Pass 1 IDiag 1:
E= -1.00174052857857 Delta-E= -0.000000000234 Rises=F Damp=F
DIIS: error= 7.68D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.00174052857857 IErMin= 4 ErrMin= 7.68D-08
ErrMax= 7.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 4.12D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.280D-02 0.410D-01 0.322D-01 0.930D+00
Coeff: -0.280D-02 0.410D-01 0.322D-01 0.930D+00
Gap= 0.141 Goal= None Shift= 0.000
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=2.75D-09 MaxDP=8.64D-08 DE=-2.34D-10 OVMax= 2.82D-07
SCF Done: E(UB3LYP) = -1.00174052858 A.U. after 6 cycles
NFock= 6 Conv=0.28D-08 -V/T= 2.3055
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.673454325161D-01 PE=-2.378650967434D+00 EE= 3.449764020445D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:26:13 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 0.12489632D+02
**** Warning!!: The largest beta MO coefficient is 0.12489632D+02
Leave Link 801 at Tue Jan 19 19:26:13 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.593515344349249
Root 2 : 5.738454144881127
Root 3 : 10.927648015331290
Root 4 : 11.615806165242680
Root 5 : 12.492956902936590
Root 6 : 13.099174946830590
Root 7 : 13.787269744705940
Root 8 : 13.787269744717010
Root 9 : 14.565010971012800
Root 10 : 15.867487950984890
Root 11 : 15.867487950999710
Root 12 : 16.896169461139380
Root 13 : 17.615966140048840
Root 14 : 17.615966202287460
Root 15 : 18.878283459182160
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002392942812144
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001889334260525
Root 7 not converged, maximum delta is 0.024548732009494
Root 8 not converged, maximum delta is 0.024548732009309
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001929478457692
Root 11 not converged, maximum delta is 0.001929478457864
Root 12 not converged, maximum delta is 0.001038035675285
Root 13 not converged, maximum delta is 0.123967087736414
Root 14 not converged, maximum delta is 0.123966758048361
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.593613971605007 Change is -0.000098627255758
Root 2 : 5.738376872801884 Change is -0.000077272079243
Root 3 : 10.927496961425370 Change is -0.000151053905914
Root 4 : 11.615337080865830 Change is -0.000469084376847
Root 5 : 12.492824845715680 Change is -0.000132057220913
Root 6 : 13.098656930633530 Change is -0.000518016197059
Root 7 : 13.786990243093130 Change is -0.000279501612812
Root 8 : 13.786990243104230 Change is -0.000279501612782
Root 9 : 14.564369042464120 Change is -0.000641928548685
Root 10 : 15.867215115044320 Change is -0.000272835940564
Root 11 : 15.867215115059030 Change is -0.000272835940685
Root 12 : 16.895502069729720 Change is -0.000667391409661
Root 13 : 17.615878510017290 Change is -0.000087630031554
Root 14 : 17.615878567792050 Change is -0.000087634495409
Root 15 : 18.878171160872360 Change is -0.000112298309802
Iteration 3 Dimension 78 NMult 60 NNew 18
CISAX will form 18 AO SS matrices at one time.
NMat= 18 NSing= 18 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 0.047921353777081
Root 8 not converged, maximum delta is 0.047921353776828
Root 9 has converged.
Root 10 not converged, maximum delta is 0.105835467761211
Root 11 not converged, maximum delta is 0.105835467760953
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.157139663694786
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.157153228419558
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.593613929985952 Change is 0.000000041619055
Root 2 : 5.738376846124348 Change is -0.000000026677536
Root 3 : 10.927496961425370 Change is 0.000000000000000
Root 4 : 11.615336913844430 Change is -0.000000167021405
Root 5 : 12.492824827916200 Change is -0.000000017799475
Root 6 : 13.098656749238110 Change is -0.000000181395416
Root 7 : 13.786990118474940 Change is -0.000000124618194
Root 8 : 13.786990118485960 Change is -0.000000124618266
Root 9 : 14.564369042464080 Change is -0.000000000000039
Root 10 : 15.867214702306050 Change is -0.000000412738276
Root 11 : 15.867214702320090 Change is -0.000000412738937
Root 12 : 16.895501680332610 Change is -0.000000389397107
Root 13 : 17.615878051340360 Change is -0.000000516451695
Root 14 : 17.615878086812560 Change is -0.000000423204729
Root 15 : 18.878171063421380 Change is -0.000000097450973
Iteration 4 Dimension 80 NMult 78 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 0.009228984177123
Root 8 not converged, maximum delta is 0.009228984177265
Root 9 has converged.
Root 10 not converged, maximum delta is 0.004009893873383
Root 11 not converged, maximum delta is 0.004009893873517
Root 12 has converged.
Root 13 not converged, maximum delta is 0.021803127296385
Root 14 not converged, maximum delta is 0.021794324846889
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.593613929987394 Change is -0.000000000001442
Root 2 : 5.738376846124463 Change is 0.000000000000115
Root 3 : 10.927496961425400 Change is 0.000000000000030
Root 4 : 11.615336913844400 Change is -0.000000000000029
Root 5 : 12.492824827916230 Change is 0.000000000000032
Root 6 : 13.098656749238130 Change is 0.000000000000024
Root 7 : 13.786990118474880 Change is -0.000000000000054
Root 8 : 13.786990118486030 Change is 0.000000000000066
Root 9 : 14.564369042464040 Change is -0.000000000000039
Root 10 : 15.867214702306220 Change is 0.000000000000175
Root 11 : 15.867214702320060 Change is -0.000000000000027
Root 12 : 16.895501680332570 Change is -0.000000000000048
Root 13 : 17.615878050869280 Change is -0.000000000471073
Root 14 : 17.615878051222680 Change is -0.000000035589878
Root 15 : 18.878171001669300 Change is -0.000000061752083
Iteration 5 Dimension 81 NMult 80 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 not converged, maximum delta is 0.364546505563316
Root 8 not converged, maximum delta is 0.364546505563116
Root 9 has converged.
Root 10 not converged, maximum delta is 0.032178278886660
Root 11 not converged, maximum delta is 0.032178278886603
Root 12 has converged.
Root 13 not converged, maximum delta is 0.419711006943361
Root 14 not converged, maximum delta is 0.419710877564688
Root 15 not converged, maximum delta is 0.002417054796374
Excitation Energies [eV] at current iteration:
Root 1 : -2.593613929986538 Change is 0.000000000000856
Root 2 : 5.738376846124491 Change is 0.000000000000029
Root 3 : 10.927496961425400 Change is 0.000000000000000
Root 4 : 11.615336913844490 Change is 0.000000000000092
Root 5 : 12.492824827916230 Change is 0.000000000000000
Root 6 : 13.098656749238140 Change is 0.000000000000006
Root 7 : 13.786990118477730 Change is 0.000000000002846
Root 8 : 13.786990118482980 Change is -0.000000000003045
Root 9 : 14.564369042464050 Change is 0.000000000000012
Root 10 : 15.867214702306430 Change is 0.000000000000202
Root 11 : 15.867214702319750 Change is -0.000000000000311
Root 12 : 16.895501680332550 Change is -0.000000000000018
Root 13 : 17.615878050860720 Change is -0.000000000008559
Root 14 : 17.615878050883090 Change is -0.000000000339589
Root 15 : 18.878170962249840 Change is -0.000000039419462
Iteration 6 Dimension 83 NMult 81 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.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.252744640987722
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.252744640987734
Root 9 has converged.
Root 10 not converged, maximum delta is 0.065365015492711
Root 11 not converged, maximum delta is 0.065365015492666
Root 12 has converged.
Root 13 not converged, maximum delta is 0.309943094200371
Root 14 not converged, maximum delta is 0.309943084526928
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.593613929986681 Change is -0.000000000000142
Root 2 : 5.738376846124477 Change is -0.000000000000014
Root 3 : 10.927496961425370 Change is -0.000000000000030
Root 4 : 11.615336913844070 Change is -0.000000000000417
Root 5 : 12.492824827916300 Change is 0.000000000000066
Root 6 : 13.098656749238130 Change is -0.000000000000006
Root 7 : 13.786990118479080 Change is -0.000000000003900
Root 8 : 13.786990118481720 Change is 0.000000000003988
Root 9 : 14.564369042464040 Change is -0.000000000000012
Root 10 : 15.867214702307170 Change is 0.000000000000746
Root 11 : 15.867214702318920 Change is -0.000000000000834
Root 12 : 16.895501680332530 Change is -0.000000000000015
Root 13 : 17.615878050855110 Change is -0.000000000005619
Root 14 : 17.615878050870890 Change is -0.000000000012208
Root 15 : 18.878170801099320 Change is -0.000000161150519
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.006 Y2= 0.006 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= 1.178 Y2= 0.178 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= 1.001 Y2= 0.001 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= 1.006 Y2= 0.006 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= 1.002 Y2= 0.002 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= 1.024 Y2= 0.024 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.003 Y2= 0.003 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.9187 3.6814 0.5176
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 -0.1906 0.0363 0.0117
7 0.0000 0.0000 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 -1.3942 0.0721 0.0000 1.9491 0.7577
11 0.0721 1.3942 0.0000 1.9491 0.7577
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 -0.4003 0.1602 0.5066
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 0.0748 0.0056 0.0078
7 0.0000 0.0000 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 0.6525 -0.0337 0.0000 0.4269 0.4881
11 -0.0337 -0.6525 0.0000 0.4269 0.4881
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 0.0637 1.2330 0.0000
11 1.2330 -0.0637 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.1627 -0.9652 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 -1.5129 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 -0.9092 -0.9092 -0.7550 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.2829 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 1.2330 -0.0637
11 0.0000 0.0000 0.0000 0.0000 -0.0637 -1.2330
12 0.1515 0.1515 -2.4219 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 -1.4768 -0.2490
<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 62.8290 -62.8290 0.0000 0.0000
11 -62.8290 62.8290 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 -0.7681 0.7681 0.5120
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 -0.0143 0.0143 0.0095
7 0.0000 0.0000 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 -0.9097 -0.0024 0.0000 0.9121 0.6081
11 -0.0024 -0.9097 0.0000 0.9121 0.6081
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 -2.5936 eV -478.04 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(TD-HF/TD-KS) = -1.09705409085
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 5.7384 eV 216.06 nm f=0.5176 <S**2>=0.000
1A -> 2A 0.75926
1A -> 4A 0.11108
1B -> 2B 0.75926
1B -> 4B 0.11108
1A <- 2A -0.29394
1B <- 2B -0.29394
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.9275 eV 113.46 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70676
1B -> 3B 0.70676
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.6153 eV 106.74 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70240
1B -> 4B -0.70240
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.4928 eV 99.24 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70644
1B -> 3B 0.70644
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.0987 eV 94.65 nm f=0.0117 <S**2>=0.000
1A -> 2A 0.14511
1A -> 4A -0.70051
1B -> 2B 0.14511
1B -> 4B -0.70051
1A <- 2A -0.10639
1B <- 2B -0.10639
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7870 eV 89.93 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70444
1B -> 5B -0.35457
1B -> 6B 0.61224
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.7870 eV 89.93 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70444
1B -> 5B -0.61224
1B -> 6B -0.35457
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5644 eV 85.13 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70710
1B -> 7B -0.70710
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8672 eV 78.14 nm f=0.7577 <S**2>=0.000
1A -> 5A -0.63545
1A -> 6A -0.31083
1B -> 5B -0.62150
1B -> 6B 0.33785
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8672 eV 78.14 nm f=0.7577 <S**2>=0.000
1A -> 5A -0.31083
1A -> 6A 0.63545
1B -> 5B 0.33785
1B -> 6B 0.62150
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 16.8955 eV 73.38 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70625
1B -> 7B -0.70625
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 17.6159 eV 70.38 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.65774
1A -> 9A -0.25973
1B -> 8B 0.65906
1B -> 9B 0.25638
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 17.6159 eV 70.38 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.25973
1A -> 9A 0.65774
1B -> 8B 0.25638
1B -> 9B -0.65906
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 18.8782 eV 65.68 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.56508
1A -> 9A -0.42508
1B -> 8B -0.56723
1B -> 9B -0.42220
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:26:24 2021, MaxMem= 33554432 cpu: 10.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 31 3.873939
Leave Link 108 at Tue Jan 19 19:26:24 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 2.050000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.050000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 238.6460917 238.6460917
Leave Link 202 at Tue Jan 19 19:26:24 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 0.2581352237 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:26:24 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= 1.54D-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.
Leave Link 302 at Tue Jan 19 19:26:25 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:26:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:26:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.00018743980747
Leave Link 401 at Tue Jan 19 19:26:25 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=8160732.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.996695753765117
DIIS: error= 1.03D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.996695753765117 IErMin= 1 ErrMin= 1.03D-03
ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 2.63D-05
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.764 Goal= None Shift= 0.000
Gap= 1.764 Goal= None Shift= 0.000
GapD= 1.764 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.06D-05 MaxDP=1.17D-03 OVMax= 3.04D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.996706653645942 Delta-E= -0.000010899881 Rises=F Damp=F
DIIS: error= 7.36D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.996706653645942 IErMin= 2 ErrMin= 7.36D-05
ErrMax= 7.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 2.63D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.558D-01 0.944D+00
Coeff: 0.558D-01 0.944D+00
Gap= 0.135 Goal= None Shift= 0.000
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=6.53D-06 MaxDP=1.16D-04 DE=-1.09D-05 OVMax= 2.84D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.996704207154061 Delta-E= 0.000002446492 Rises=F Damp=F
DIIS: error= 3.97D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.996704207154061 IErMin= 1 ErrMin= 3.97D-06
ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 1.35D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.135 Goal= None Shift= 0.000
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=6.53D-06 MaxDP=1.16D-04 DE= 2.45D-06 OVMax= 9.99D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.996704207379275 Delta-E= -0.000000000225 Rises=F Damp=F
DIIS: error= 2.21D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.996704207379275 IErMin= 2 ErrMin= 2.21D-07
ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 1.35D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.211D-01 0.102D+01
Coeff: -0.211D-01 0.102D+01
Gap= 0.135 Goal= None Shift= 0.000
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=1.36D-08 MaxDP=2.89D-07 DE=-2.25D-10 OVMax= 9.37D-07
Cycle 5 Pass 1 IDiag 1:
E=-0.996704207380260 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.66D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.996704207380260 IErMin= 3 ErrMin= 2.66D-08
ErrMax= 2.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-14 BMatP= 2.69D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.354D-02 0.639D-01 0.940D+00
Coeff: -0.354D-02 0.639D-01 0.940D+00
Gap= 0.135 Goal= None Shift= 0.000
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=1.89D-09 MaxDP=4.72D-08 DE=-9.85D-13 OVMax= 1.18D-07
SCF Done: E(UB3LYP) = -0.996704207380 A.U. after 5 cycles
NFock= 5 Conv=0.19D-08 -V/T= 2.2988
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.673946131312D-01 PE=-2.361254647474D+00 EE= 3.390206032605D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:26:26 2021, MaxMem= 33554432 cpu: 0.8
(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 0.12480854D+02
**** Warning!!: The largest beta MO coefficient is 0.12480854D+02
Leave Link 801 at Tue Jan 19 19:26:26 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 809553 trying DSYEV.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.592100005328111
Root 2 : 5.565229287734953
Root 3 : 10.900176658507030
Root 4 : 11.537876437700020
Root 5 : 12.457634393137790
Root 6 : 12.997697747887420
Root 7 : 13.794013444278860
Root 8 : 13.794013444290120
Root 9 : 14.316876789760870
Root 10 : 15.839893892387190
Root 11 : 15.839893892399640
Root 12 : 16.663533240012650
Root 13 : 17.430306689542960
Root 14 : 17.430307130167410
Root 15 : 18.704726777774710
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001130789402528
Root 4 not converged, maximum delta is 0.002389802058400
Root 5 not converged, maximum delta is 0.001318883110990
Root 6 not converged, maximum delta is 0.001763283767948
Root 7 not converged, maximum delta is 0.002821941127770
Root 8 not converged, maximum delta is 0.002821941127750
Root 9 not converged, maximum delta is 0.001592016967750
Root 10 not converged, maximum delta is 0.002578194735048
Root 11 not converged, maximum delta is 0.002578194735077
Root 12 not converged, maximum delta is 0.001313930585847
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.240111822747907
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.240100729794333
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.592176118946182 Change is -0.000076113618072
Root 2 : 5.565182322533063 Change is -0.000046965201889
Root 3 : 10.899911618186160 Change is -0.000265040320877
Root 4 : 11.537483884824760 Change is -0.000392552875250
Root 5 : 12.457310568127660 Change is -0.000323825010133
Root 6 : 12.997213137994650 Change is -0.000484609892778
Root 7 : 13.793853803265560 Change is -0.000159641013293
Root 8 : 13.793853803276900 Change is -0.000159641013221
Root 9 : 14.316112921410930 Change is -0.000763868349942
Root 10 : 15.839644452649080 Change is -0.000249439738107
Root 11 : 15.839644452661490 Change is -0.000249439738143
Root 12 : 16.663006499291420 Change is -0.000526740721234
Root 13 : 17.430203440465040 Change is -0.000103689702378
Root 14 : 17.430203455835480 Change is -0.000103233707478
Root 15 : 18.704643874206610 Change is -0.000082903568099
Iteration 3 Dimension 84 NMult 60 NNew 24
CISAX will form 24 AO SS matrices at one time.
NMat= 24 NSing= 24 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.138836543611323
Root 8 not converged, maximum delta is 0.138836543611018
Root 9 has converged.
Root 10 not converged, maximum delta is 0.005996489159778
Root 11 not converged, maximum delta is 0.005996489159943
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.106775097578065
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.106787748392636
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.592176087708801 Change is 0.000000031237381
Root 2 : 5.565182315088689 Change is -0.000000007444374
Root 3 : 10.899911495640570 Change is -0.000000122545586
Root 4 : 11.537483725818600 Change is -0.000000159006168
Root 5 : 12.457310454755630 Change is -0.000000113372026
Root 6 : 12.997212922860710 Change is -0.000000215133936
Root 7 : 13.793853707277000 Change is -0.000000095988566
Root 8 : 13.793853707287460 Change is -0.000000095989439
Root 9 : 14.316112755314440 Change is -0.000000166096492
Root 10 : 15.839644286682640 Change is -0.000000165966441
Root 11 : 15.839644286694900 Change is -0.000000165966592
Root 12 : 16.663005939465550 Change is -0.000000559825872
Root 13 : 17.430203100981080 Change is -0.000000354854402
Root 14 : 17.430203134799180 Change is -0.000000305665861
Root 15 : 18.704643724080340 Change is -0.000000150126267
Iteration 4 Dimension 86 NMult 84 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 0.148082377945688
Root 8 not converged, maximum delta is 0.148082377945116
Root 9 has converged.
Root 10 not converged, maximum delta is 0.283568182380043
Root 11 not converged, maximum delta is 0.283568182380496
Root 12 has converged.
Root 13 not converged, maximum delta is 0.001387372923928
Root 14 not converged, maximum delta is 0.001390303553970
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.592176087707992 Change is 0.000000000000809
Root 2 : 5.565182315088468 Change is -0.000000000000221
Root 3 : 10.899911495640540 Change is -0.000000000000030
Root 4 : 11.537483725818610 Change is 0.000000000000014
Root 5 : 12.457310454755690 Change is 0.000000000000053
Root 6 : 12.997212922860680 Change is -0.000000000000026
Root 7 : 13.793853707276640 Change is -0.000000000000356
Root 8 : 13.793853707287970 Change is 0.000000000000511
Root 9 : 14.316112755314500 Change is 0.000000000000057
Root 10 : 15.839644286685920 Change is 0.000000000003281
Root 11 : 15.839644286691800 Change is -0.000000000003103
Root 12 : 16.663005939465490 Change is -0.000000000000057
Root 13 : 17.430203100330680 Change is -0.000000000650403
Root 14 : 17.430203100584190 Change is -0.000000034214986
Root 15 : 18.704643673978700 Change is -0.000000050101638
Iteration 5 Dimension 87 NMult 86 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 not converged, maximum delta is 0.012223777563136
Root 8 not converged, maximum delta is 0.012223777563047
Root 9 has converged.
Root 10 not converged, maximum delta is 0.028473982544288
Root 11 not converged, maximum delta is 0.028473982544045
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.376886316805468
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.376886377264290
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.592176087707438 Change is 0.000000000000555
Root 2 : 5.565182315088793 Change is 0.000000000000325
Root 3 : 10.899911495640650 Change is 0.000000000000113
Root 4 : 11.537483725818660 Change is 0.000000000000050
Root 5 : 12.457310454755700 Change is 0.000000000000014
Root 6 : 12.997212922860680 Change is 0.000000000000000
Root 7 : 13.793853707276340 Change is -0.000000000000299
Root 8 : 13.793853707287780 Change is -0.000000000000196
Root 9 : 14.316112755314540 Change is 0.000000000000045
Root 10 : 15.839644286686390 Change is 0.000000000000465
Root 11 : 15.839644286691360 Change is -0.000000000000438
Root 12 : 16.663005939465460 Change is -0.000000000000030
Root 13 : 17.430203100327240 Change is -0.000000000256942
Root 14 : 17.430203100329950 Change is -0.000000000000725
Root 15 : 18.704643668649180 Change is -0.000000005329516
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.007 Y2= 0.007 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= 1.195 Y2= 0.195 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= 1.001 Y2= 0.001 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= 1.006 Y2= 0.006 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= 1.002 Y2= 0.002 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= 1.024 Y2= 0.024 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= 1.002 Y2= 0.002 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= 8 X2= 1.002 Y2= 0.002 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= 1.003 Y2= 0.003 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.9271 3.7138 0.5064
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 -0.2182 0.0476 0.0152
7 0.0000 0.0000 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 0.9356 1.0403 0.0000 1.9575 0.7596
11 -1.0403 0.9356 0.0000 1.9575 0.7596
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 -0.3897 0.1519 0.4951
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 0.0864 0.0075 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 -0.4354 -0.4841 0.0000 0.4240 0.4855
11 0.4841 -0.4354 0.0000 0.4240 0.4855
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 0.9377 -0.8434 0.0000
11 0.8434 0.9377 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.1683 -1.0014 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 -1.5098 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 -0.9095 -0.9095 -0.7445 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.3348 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 -0.8434 -0.9377
11 0.0000 0.0000 0.0000 0.0000 0.9377 -0.8434
12 0.1329 0.1329 -2.4573 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 -1.4919 -0.2507
<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 -620.4264 620.4264 0.0000 0.0000
11 620.4264 -620.4264 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 -0.7511 0.7511 0.5007
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 -0.0189 0.0189 0.0126
7 0.0000 0.0000 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 -0.4074 -0.5036 0.0000 0.9110 0.6073
11 -0.5036 -0.4074 0.0000 0.9110 0.6073
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 -2.5922 eV -478.30 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70420
1B -> 2B 0.70420
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.09196492991
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 5.5652 eV 222.79 nm f=0.5064 <S**2>=0.000
1A -> 2A 0.76514
1A -> 4A 0.10778
1B -> 2B 0.76514
1B -> 4B 0.10778
1A <- 2A -0.30764
1B <- 2B -0.30764
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.8999 eV 113.75 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70677
1B -> 3B 0.70677
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.5375 eV 107.46 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70266
1B -> 4B -0.70266
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.4573 eV 99.53 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70646
1B -> 3B 0.70646
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.9972 eV 95.39 nm f=0.0152 <S**2>=0.000
1A -> 2A 0.14323
1A -> 4A -0.70100
1B -> 2B 0.14323
1B -> 4B -0.70100
1A <- 2A -0.10715
1B <- 2B -0.10715
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7939 eV 89.88 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.30294
1A -> 6A 0.63936
1B -> 5B -0.63934
1B -> 6B -0.30299
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.7939 eV 89.88 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.63936
1A -> 6A -0.30294
1B -> 5B 0.30299
1B -> 6B -0.63934
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3161 eV 86.60 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70719
1B -> 7B -0.70719
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8396 eV 78.27 nm f=0.7596 <S**2>=0.000
1A -> 5A 0.65608
1A -> 6A 0.26445
1B -> 5B 0.26441
1B -> 6B 0.65610
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8396 eV 78.27 nm f=0.7596 <S**2>=0.000
1A -> 5A 0.26445
1A -> 6A -0.65608
1B -> 5B -0.65610
1B -> 6B 0.26441
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 16.6630 eV 74.41 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70631
1B -> 7B -0.70631
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 17.4302 eV 71.13 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.65446
1A -> 9A -0.26794
1B -> 8B 0.65446
1B -> 9B 0.26794
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 17.4302 eV 71.13 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.26794
1A -> 9A 0.65446
1B -> 8B 0.26794
1B -> 9B -0.65446
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 18.7046 eV 66.29 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.44920
1A -> 9A -0.54610
1B -> 8B -0.44921
1B -> 9B -0.54610
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:26:37 2021, MaxMem= 33554432 cpu: 10.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 32 3.968425
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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 2.100000( 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
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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 0.2519891469 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:26:37 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:26:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:26:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.995916618895788
Leave Link 401 at Tue Jan 19 19:26:38 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=8160676.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.991900077032430
DIIS: error= 9.64D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.991900077032430 IErMin= 1 ErrMin= 9.64D-04
ErrMax= 9.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 2.30D-05
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.64D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.765 Goal= None Shift= 0.000
Gap= 1.765 Goal= None Shift= 0.000
RMSDP=4.96D-05 MaxDP=1.14D-03 OVMax= 2.88D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.991909758969842 Delta-E= -0.000009681937 Rises=F Damp=F
DIIS: error= 7.01D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.991909758969842 IErMin= 2 ErrMin= 7.01D-05
ErrMax= 7.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 2.30D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.556D-01 0.944D+00
Coeff: 0.556D-01 0.944D+00
Gap= 0.128 Goal= None Shift= 0.000
Gap= 0.128 Goal= None Shift= 0.000
RMSDP=6.29D-06 MaxDP=1.09D-04 DE=-9.68D-06 OVMax= 2.62D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.991908087246140 Delta-E= 0.000001671724 Rises=F Damp=F
DIIS: error= 9.67D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.991908087246140 IErMin= 1 ErrMin= 9.67D-06
ErrMax= 9.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 3.53D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.128 Goal= None Shift= 0.000
Gap= 0.128 Goal= None Shift= 0.000
RMSDP=6.29D-06 MaxDP=1.09D-04 DE= 1.67D-06 OVMax= 8.81D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.991908087508081 Delta-E= -0.000000000262 Rises=F Damp=F
DIIS: error= 5.63D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.991908087508081 IErMin= 2 ErrMin= 5.63D-07
ErrMax= 5.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-12 BMatP= 3.53D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.243D-01 0.102D+01
Coeff: -0.243D-01 0.102D+01
Gap= 0.128 Goal= None Shift= 0.000
Gap= 0.128 Goal= None Shift= 0.000
RMSDP=7.34D-08 MaxDP=1.58D-06 DE=-2.62D-10 OVMax= 8.78D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.991908087459776 Delta-E= 0.000000000048 Rises=F Damp=F
DIIS: error= 1.95D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.991908087508081 IErMin= 2 ErrMin= 5.63D-07
ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-11 BMatP= 9.39D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.205D-01 0.783D+00 0.238D+00
Coeff: -0.205D-01 0.783D+00 0.238D+00
Gap= 0.128 Goal= None Shift= 0.000
Gap= 0.128 Goal= None Shift= 0.000
RMSDP=5.55D-08 MaxDP=1.25D-06 DE= 4.83D-11 OVMax= 7.04D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.991908087513102 Delta-E= -0.000000000053 Rises=F Damp=F
DIIS: error= 6.95D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.991908087513102 IErMin= 4 ErrMin= 6.95D-08
ErrMax= 6.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-14 BMatP= 9.39D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.116D-02 0.302D-01 0.418D-01 0.929D+00
Coeff: -0.116D-02 0.302D-01 0.418D-01 0.929D+00
Gap= 0.128 Goal= None Shift= 0.000
Gap= 0.128 Goal= None Shift= 0.000
RMSDP=2.17D-09 MaxDP=5.58D-08 DE=-5.33D-11 OVMax= 2.47D-07
SCF Done: E(UB3LYP) = -0.991908087513 A.U. after 6 cycles
NFock= 6 Conv=0.22D-08 -V/T= 2.2919
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.678094293015D-01 PE=-2.344985258469D+00 EE= 3.332785947064D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:26:39 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 0.12468339D+02
**** Warning!!: The largest beta MO coefficient is 0.12468339D+02
Leave Link 801 at Tue Jan 19 19:26:39 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 809553 trying DSYEV.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.580812450749134
Root 2 : 5.397581906960692
Root 3 : 10.871950495291670
Root 4 : 11.465430927822230
Root 5 : 12.423347155792160
Root 6 : 12.904257901778480
Root 7 : 13.805531043410550
Root 8 : 13.805531043414120
Root 9 : 14.088001310218850
Root 10 : 15.817922396422130
Root 11 : 15.817922396426610
Root 12 : 16.445472647399310
Root 13 : 17.252947606943980
Root 14 : 17.252947774667960
Root 15 : 18.538808780137790
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 404776 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001338977318187
Root 4 not converged, maximum delta is 0.002391859496438
Root 5 not converged, maximum delta is 0.001604722450897
Root 6 not converged, maximum delta is 0.001708453694038
Root 7 not converged, maximum delta is 0.008130367598927
Root 8 not converged, maximum delta is 0.008130367598875
Root 9 not converged, maximum delta is 0.002176905437058
Root 10 not converged, maximum delta is 0.251969088296861
Root 11 not converged, maximum delta is 0.251969088296750
Root 12 not converged, maximum delta is 0.002081368168906
Root 13 not converged, maximum delta is 0.014391486013384
Root 14 not converged, maximum delta is 0.014384652271121
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.580875645080223 Change is -0.000063194331090
Root 2 : 5.397539913755570 Change is -0.000041993205123
Root 3 : 10.871532346699910 Change is -0.000418148591756
Root 4 : 11.465031639576060 Change is -0.000399288246177
Root 5 : 12.422889902377320 Change is -0.000457253414834
Root 6 : 12.903793321692240 Change is -0.000464580086246
Root 7 : 13.805432135810360 Change is -0.000098907600197
Root 8 : 13.805432135813910 Change is -0.000098907600212
Root 9 : 14.086977163337960 Change is -0.001024146880892
Root 10 : 15.817766703639270 Change is -0.000155692782860
Root 11 : 15.817766703641830 Change is -0.000155692784781
Root 12 : 16.444795307715030 Change is -0.000677339684284
Root 13 : 17.252873636292860 Change is -0.000073970651123
Root 14 : 17.252873770263760 Change is -0.000074004404197
Root 15 : 18.538719624056580 Change is -0.000089156081213
Iteration 3 Dimension 84 NMult 60 NNew 24
CISAX will form 24 AO SS matrices at one time.
NMat= 24 NSing= 24 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.124005587601454
Root 8 not converged, maximum delta is 0.124005587601796
Root 9 has converged.
Root 10 not converged, maximum delta is 0.024713703826761
Root 11 not converged, maximum delta is 0.024713703826470
Root 12 has converged.
Root 13 not converged, maximum delta is 0.024246941743801
Root 14 not converged, maximum delta is 0.024218849955688
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.580875611648647 Change is 0.000000033431577
Root 2 : 5.397539909099011 Change is -0.000000004656558
Root 3 : 10.871532167508130 Change is -0.000000179191784
Root 4 : 11.465031487645400 Change is -0.000000151930653
Root 5 : 12.422889799339520 Change is -0.000000103037805
Root 6 : 12.903793116612650 Change is -0.000000205079594
Root 7 : 13.805432010643390 Change is -0.000000125166962
Root 8 : 13.805432010646620 Change is -0.000000125167289
Root 9 : 14.086976682241890 Change is -0.000000481096071
Root 10 : 15.817766251021970 Change is -0.000000452617300
Root 11 : 15.817766251024330 Change is -0.000000452617500
Root 12 : 16.444794437930870 Change is -0.000000869784163
Root 13 : 17.252873269906460 Change is -0.000000366386402
Root 14 : 17.252873325358880 Change is -0.000000444904882
Root 15 : 18.538719567884890 Change is -0.000000056171685
Iteration 4 Dimension 86 NMult 84 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 0.009867124029448
Root 8 not converged, maximum delta is 0.009867124029838
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.058989217074966
Root 14 not converged, maximum delta is 0.058970864132707
Root 15 not converged, maximum delta is 0.001451843527805
Excitation Energies [eV] at current iteration:
Root 1 : -2.580875611648408 Change is 0.000000000000239
Root 2 : 5.397539909100717 Change is 0.000000000001705
Root 3 : 10.871532167508120 Change is -0.000000000000008
Root 4 : 11.465031487645430 Change is 0.000000000000023
Root 5 : 12.422889799339510 Change is -0.000000000000006
Root 6 : 12.903793116612680 Change is 0.000000000000038
Root 7 : 13.805432010643310 Change is -0.000000000000085
Root 8 : 13.805432010646470 Change is -0.000000000000154
Root 9 : 14.086976682241920 Change is 0.000000000000030
Root 10 : 15.817766251021930 Change is -0.000000000000039
Root 11 : 15.817766251024110 Change is -0.000000000000224
Root 12 : 16.444794437930900 Change is 0.000000000000036
Root 13 : 17.252873268903700 Change is -0.000000001002754
Root 14 : 17.252873269209640 Change is -0.000000056149232
Root 15 : 18.538719243793360 Change is -0.000000324091533
Iteration 5 Dimension 88 NMult 86 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.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.409587170612958
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.409587170612803
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001029375859739
Root 11 not converged, maximum delta is 0.001029375859938
Root 12 has converged.
Root 13 not converged, maximum delta is 0.020241376115007
Root 14 not converged, maximum delta is 0.020241359989206
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.580875611648615 Change is -0.000000000000207
Root 2 : 5.397539909099910 Change is -0.000000000000807
Root 3 : 10.871532167508170 Change is 0.000000000000045
Root 4 : 11.465031487645350 Change is -0.000000000000073
Root 5 : 12.422889799339550 Change is 0.000000000000039
Root 6 : 12.903793116612600 Change is -0.000000000000077
Root 7 : 13.805432010644890 Change is -0.000000000001574
Root 8 : 13.805432010645080 Change is 0.000000000001767
Root 9 : 14.086976682241860 Change is -0.000000000000054
Root 10 : 15.817766251021970 Change is 0.000000000000039
Root 11 : 15.817766251024220 Change is 0.000000000000112
Root 12 : 16.444794437930830 Change is -0.000000000000066
Root 13 : 17.252873268888450 Change is -0.000000000015256
Root 14 : 17.252873269153620 Change is -0.000000000056026
Root 15 : 18.538718757578090 Change is -0.000000486215266
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.011 Y2= 0.011 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= 1.212 Y2= 0.212 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= 1.001 Y2= 0.001 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= 1.006 Y2= 0.006 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= 1.002 Y2= 0.002 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= 1.025 Y2= 0.025 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.003 Y2= 0.003 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 14 X2= 1.001 Y2= 0.001 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= 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 1.9345 3.7421 0.4949
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 -0.2445 0.0598 0.0189
7 0.0000 0.0000 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 1.3844 0.2204 0.0000 1.9652 0.7616
11 -0.2204 1.3844 0.0000 1.9652 0.7616
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 -0.3792 0.1438 0.4833
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 0.0972 0.0095 0.0133
7 0.0000 0.0000 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 -0.6410 -0.1020 0.0000 0.4213 0.4831
11 0.1020 -0.6410 0.0000 0.4213 0.4831
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 0.2024 -1.2718 0.0000
11 1.2718 0.2024 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.1767 -1.0371 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 -1.5049 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 -0.9092 -0.9092 -0.7310 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.3858 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 -1.2718 -0.2024
11 0.0000 0.0000 0.0000 0.0000 0.2024 -1.2718
12 0.1133 0.1133 -2.4930 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 -1.5066 -0.2567
<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 -198.1961 198.1961 0.0000 0.0000
11 198.1961 -198.1961 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 -0.7336 0.7336 0.4891
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 -0.0238 0.0238 0.0158
7 0.0000 0.0000 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 -0.8874 -0.0225 0.0000 0.9099 0.6066
11 -0.0225 -0.8874 0.0000 0.9099 0.6066
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 -2.5809 eV -480.40 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70580
1B -> 2B 0.70580
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.08675352518
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 5.3975 eV 229.70 nm f=0.4949 <S**2>=0.000
1A -> 2A 0.77123
1A -> 4A 0.10458
1B -> 2B 0.77123
1B -> 4B 0.10458
1A <- 2A -0.32148
1B <- 2B -0.32148
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.8715 eV 114.04 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70674
1B -> 3B 0.70674
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.4650 eV 108.14 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70289
1B -> 4B -0.70289
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.4229 eV 99.80 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 12.9038 eV 96.08 nm f=0.0189 <S**2>=0.000
1A -> 2A 0.14144
1A -> 4A -0.70146
1B -> 2B 0.14144
1B -> 4B -0.70146
1A <- 2A -0.10787
1B <- 2B -0.10787
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8054 eV 89.81 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.69065
1A -> 6A -0.15346
1B -> 6B -0.70620
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8054 eV 89.81 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.15346
1A -> 6A 0.69065
1B -> 5B -0.70620
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.0870 eV 88.01 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70724
1B -> 7B -0.70724
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8178 eV 78.38 nm f=0.7616 <S**2>=0.000
1A -> 5A 0.39077
1A -> 6A 0.58963
1B -> 5B 0.64379
1B -> 6B 0.29309
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8178 eV 78.38 nm f=0.7616 <S**2>=0.000
1A -> 5A 0.58963
1A -> 6A -0.39077
1B -> 5B -0.29309
1B -> 6B 0.64379
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 16.4448 eV 75.39 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70637
1B -> 7B -0.70637
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 17.2529 eV 71.86 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.47339
1A -> 9A -0.52539
1B -> 8B -0.46052
1B -> 9B 0.53670
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 17.2529 eV 71.86 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.52539
1A -> 9A 0.47339
1B -> 8B -0.53670
1B -> 9B -0.46052
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 18.5387 eV 66.88 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.33242
1A -> 9A -0.62410
1B -> 8B -0.34744
1B -> 9B -0.61587
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 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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= 1.62D-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 Jan 19 19:26:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:26:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.991870290580245
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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=8160676.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.987336062799259
DIIS: error= 8.99D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.987336062799259 IErMin= 1 ErrMin= 8.99D-04
ErrMax= 8.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 2.02D-05
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.99D-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=4.86D-05 MaxDP=1.10D-03 OVMax= 2.73D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.987344666996243 Delta-E= -0.000008604197 Rises=F Damp=F
DIIS: error= 6.71D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.987344666996243 IErMin= 2 ErrMin= 6.71D-05
ErrMax= 6.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 2.02D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.554D-01 0.945D+00
Coeff: 0.554D-01 0.945D+00
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=6.02D-06 MaxDP=1.03D-04 DE=-8.60D-06 OVMax= 2.43D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.987343743582322 Delta-E= 0.000000923414 Rises=F Damp=F
DIIS: error= 1.69D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.987343743582322 IErMin= 1 ErrMin= 1.69D-05
ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-09 BMatP= 7.53D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=6.02D-06 MaxDP=1.03D-04 DE= 9.23D-07 OVMax= 8.99D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.987343744005137 Delta-E= -0.000000000423 Rises=F Damp=F
DIIS: error= 3.72D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.987343744005137 IErMin= 2 ErrMin= 3.72D-07
ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-12 BMatP= 7.53D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.261D-01 0.103D+01
Coeff: -0.261D-01 0.103D+01
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=4.56D-08 MaxDP=5.94D-07 DE=-4.23D-10 OVMax= 5.87D-07
Cycle 5 Pass 1 IDiag 1:
E=-0.987343744005958 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.20D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.987343744005958 IErMin= 3 ErrMin= 2.20D-08
ErrMax= 2.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-14 BMatP= 6.26D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.376D-03-0.220D-01 0.102D+01
Coeff: 0.376D-03-0.220D-01 0.102D+01
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=3.22D-09 MaxDP=6.43D-08 DE=-8.22D-13 OVMax= 3.60D-07
SCF Done: E(UB3LYP) = -0.987343744006 A.U. after 5 cycles
NFock= 5 Conv=0.32D-08 -V/T= 2.2847
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.685485409703D-01 PE=-2.329763053597D+00 EE= 3.277418343933D-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 0.12452031D+02
**** Warning!!: The largest beta MO coefficient is 0.12452031D+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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 7 was old state 8
New state 8 was old state 7
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.561433115706873
Root 2 : 5.235276945496851
Root 3 : 10.841791282062810
Root 4 : 11.398039297514270
Root 5 : 12.389378322281280
Root 6 : 12.818201950863760
Root 7 : 13.821453365629520
Root 8 : 13.821453365640670
Root 9 : 13.877489713444040
Root 10 : 15.801454535782770
Root 11 : 15.801454535794460
Root 12 : 16.240357458453250
Root 13 : 17.083802434768380
Root 14 : 17.083802484613600
Root 15 : 18.380297573338130
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001427789160745
Root 4 not converged, maximum delta is 0.002353144909472
Root 5 not converged, maximum delta is 0.001839660871106
Root 6 not converged, maximum delta is 0.001630487133792
Root 7 not converged, maximum delta is 0.001538156009363
Root 8 not converged, maximum delta is 0.001538156009390
Root 9 not converged, maximum delta is 0.002626883001054
Root 10 not converged, maximum delta is 0.003404354047098
Root 11 not converged, maximum delta is 0.003404354047075
Root 12 not converged, maximum delta is 0.002817987767685
Root 13 not converged, maximum delta is 0.096943252214105
Root 14 not converged, maximum delta is 0.096941037595082
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.561490305216402 Change is -0.000057189509529
Root 2 : 5.235239867756788 Change is -0.000037077740063
Root 3 : 10.841310105520300 Change is -0.000481176542506
Root 4 : 11.397587216674140 Change is -0.000452080840132
Root 5 : 12.388776403457610 Change is -0.000601918823674
Root 6 : 12.817760640397440 Change is -0.000441310466318
Root 7 : 13.821301170550060 Change is -0.000152195079469
Root 8 : 13.821301170561180 Change is -0.000152195079484
Root 9 : 13.876228809160110 Change is -0.001260904283931
Root 10 : 15.801319913463990 Change is -0.000134622318783
Root 11 : 15.801319913475630 Change is -0.000134622318825
Root 12 : 16.239206050119590 Change is -0.001151408333664
Root 13 : 17.083702442703410 Change is -0.000099992064980
Root 14 : 17.083702507872790 Change is -0.000099976740805
Root 15 : 18.380254660539230 Change is -0.000042912798899
Iteration 3 Dimension 84 NMult 60 NNew 24
CISAX will form 24 AO SS matrices at one time.
NMat= 24 NSing= 24 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.036464022860524
Root 8 not converged, maximum delta is 0.036464022860755
Root 9 has converged.
Root 10 not converged, maximum delta is 0.020430656575782
Root 11 not converged, maximum delta is 0.020430656576126
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.157660545992063
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.157659767726691
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.561490208274638 Change is 0.000000096941764
Root 2 : 5.235239865212256 Change is -0.000000002544531
Root 3 : 10.841309963629130 Change is -0.000000141891168
Root 4 : 11.397587057182710 Change is -0.000000159491430
Root 5 : 12.388776227383640 Change is -0.000000176073967
Root 6 : 12.817760430221120 Change is -0.000000210176318
Root 7 : 13.821301082370840 Change is -0.000000088179214
Root 8 : 13.821301082381900 Change is -0.000000088179280
Root 9 : 13.876228565149760 Change is -0.000000244010344
Root 10 : 15.801319742408440 Change is -0.000000171055552
Root 11 : 15.801319742429190 Change is -0.000000171046443
Root 12 : 16.239205048602710 Change is -0.000001001516885
Root 13 : 17.083702219083820 Change is -0.000000288788971
Root 14 : 17.083702219792740 Change is -0.000000222910668
Root 15 : 18.380254645906710 Change is -0.000000014632519
Iteration 4 Dimension 87 NMult 84 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 not converged, maximum delta is 0.032355391525856
Root 8 not converged, maximum delta is 0.032355391505727
Root 9 has converged.
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.002449699808797
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.002449699712609
Root 12 has converged.
Root 13 not converged, maximum delta is 0.318942953044286
Root 14 not converged, maximum delta is 0.318942202142796
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.561490208274381 Change is 0.000000000000257
Root 2 : 5.235239865212288 Change is 0.000000000000031
Root 3 : 10.841309963629070 Change is -0.000000000000060
Root 4 : 11.397587057182680 Change is -0.000000000000029
Root 5 : 12.388776227383700 Change is 0.000000000000053
Root 6 : 12.817760430221140 Change is 0.000000000000020
Root 7 : 13.821301082369590 Change is -0.000000000001254
Root 8 : 13.821301082381890 Change is -0.000000000000018
Root 9 : 13.876228565149680 Change is -0.000000000000082
Root 10 : 15.801319742304150 Change is -0.000000000125033
Root 11 : 15.801319742408370 Change is -0.000000000000073
Root 12 : 16.239205048602720 Change is 0.000000000000015
Root 13 : 17.083702218904010 Change is -0.000000000179811
Root 14 : 17.083702218947550 Change is -0.000000000845187
Root 15 : 18.380254591221640 Change is -0.000000054685077
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.016 Y2= 0.016 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= 1.231 Y2= 0.231 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= 1.001 Y2= 0.001 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= 1.006 Y2= 0.006 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= 1.002 Y2= 0.002 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= 1.025 Y2= 0.025 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.003 Y2= 0.003 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 14 X2= 1.001 Y2= 0.001 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=-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 1.9408 3.7667 0.4831
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 -0.2696 0.0727 0.0228
7 0.0000 0.0000 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 -0.1141 1.3997 0.0000 1.9721 0.7634
11 1.3997 0.1141 0.0000 1.9721 0.7634
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 -0.3688 0.1360 0.4713
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 0.1073 0.0115 0.0163
7 0.0000 0.0000 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 0.0526 -0.6450 0.0000 0.4188 0.4808
11 -0.6450 -0.0526 0.0000 0.4188 0.4808
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 1.3103 0.1069 0.0000
11 0.1069 -1.3103 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.1827 -1.0732 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 -1.4984 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 -0.9082 -0.9082 -0.7148 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.4359 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 0.1069 -1.3103
11 0.0000 0.0000 0.0000 0.0000 -1.3103 -0.1069
12 0.0930 0.0930 -2.5290 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 -1.5223 -0.2591
<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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 105.7662 -105.7662 0.0000 0.0000
11 -105.7662 105.7662 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 -0.7158 0.7158 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 -0.0289 0.0289 0.0193
7 0.0000 0.0000 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 -0.0060 -0.9028 0.0000 0.9088 0.6059
11 -0.9028 -0.0060 0.0000 0.9088 0.6059
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 -2.5615 eV -484.03 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70792
1B -> 2B 0.70792
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.08147678117
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 5.2352 eV 236.83 nm f=0.4831 <S**2>=0.000
1A -> 2A 0.77756
1A -> 4A 0.10149
1B -> 2B 0.77756
1B -> 4B 0.10149
1A <- 2A -0.33544
1B <- 2B -0.33544
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.8413 eV 114.36 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70665
1B -> 3B 0.70665
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.3976 eV 108.78 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70311
1B -> 4B -0.70311
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.3888 eV 100.08 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 12.8178 eV 96.73 nm f=0.0228 <S**2>=0.000
1A -> 2A 0.13976
1A -> 4A -0.70189
1B -> 2B 0.13976
1B -> 4B -0.70189
1A <- 2A -0.10854
1B <- 2B -0.10854
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8213 eV 89.71 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.21398
1A -> 6A 0.67435
1B -> 5B 0.21394
1B -> 6B -0.67436
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8213 eV 89.71 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.67435
1A -> 6A 0.21398
1B -> 5B -0.67436
1B -> 6B -0.21394
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.8762 eV 89.35 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70724
1B -> 7B -0.70724
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8013 eV 78.46 nm f=0.7634 <S**2>=0.000
1A -> 5A 0.68643
1A -> 6A 0.17076
1B -> 5B 0.68644
1B -> 6B 0.17072
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8013 eV 78.46 nm f=0.7634 <S**2>=0.000
1A -> 5A -0.17076
1A -> 6A 0.68643
1B -> 5B -0.17072
1B -> 6B 0.68644
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 16.2392 eV 76.35 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70645
1B -> 7B -0.70645
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 17.0837 eV 72.57 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.67001
1A -> 9A 0.22634
1B -> 8B -0.67001
1B -> 9B -0.22634
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 17.0837 eV 72.57 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.22634
1A -> 9A 0.67001
1B -> 8B 0.22634
1B -> 9B -0.67001
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 18.3803 eV 67.46 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.70055
1B -> 8B -0.70055
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:27:03 2021, MaxMem= 33554432 cpu: 10.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 34 4.157397
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.200000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.200000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 207.2128514 207.2128514
Leave Link 202 at Tue Jan 19 19:27:03 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:27:03 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 Jan 19 19:27:03 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:27:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:27:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.988038848165762
Leave Link 401 at Tue Jan 19 19:27:03 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=8160648.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.982995475537707
DIIS: error= 8.38D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.982995475537707 IErMin= 1 ErrMin= 8.38D-04
ErrMax= 8.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 1.77D-05
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.38D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.738 Goal= None Shift= 0.000
Gap= 1.738 Goal= None Shift= 0.000
RMSDP=4.73D-05 MaxDP=1.07D-03 OVMax= 2.58D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.983003117588523 Delta-E= -0.000007642051 Rises=F Damp=F
DIIS: error= 6.43D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.983003117588523 IErMin= 2 ErrMin= 6.43D-05
ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-08 BMatP= 1.77D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.555D-01 0.945D+00
Coeff: 0.555D-01 0.945D+00
Gap= 0.117 Goal= None Shift= 0.000
Gap= 0.117 Goal= None Shift= 0.000
RMSDP=5.71D-06 MaxDP=9.76D-05 DE=-7.64D-06 OVMax= 2.25D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.983002515464066 Delta-E= 0.000000602124 Rises=F Damp=F
DIIS: error= 1.99D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.983002515464066 IErMin= 1 ErrMin= 1.99D-05
ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-09 BMatP= 8.68D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.117 Goal= None Shift= 0.000
Gap= 0.117 Goal= None Shift= 0.000
RMSDP=5.71D-06 MaxDP=9.76D-05 DE= 6.02D-07 OVMax= 2.12D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.983002515726774 Delta-E= -0.000000000263 Rises=F Damp=F
DIIS: error= 4.26D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.983002515726774 IErMin= 2 ErrMin= 4.26D-06
ErrMax= 4.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-10 BMatP= 8.68D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.229D-01 0.977D+00
Coeff: 0.229D-01 0.977D+00
Gap= 0.117 Goal= None Shift= 0.000
Gap= 0.117 Goal= None Shift= 0.000
RMSDP=5.51D-07 MaxDP=1.25D-05 DE=-2.63D-10 OVMax= 6.97D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.983002512497493 Delta-E= 0.000000003229 Rises=F Damp=F
DIIS: error= 1.58D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.983002515726774 IErMin= 2 ErrMin= 4.26D-06
ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-09 BMatP= 3.38D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.210D-01 0.803D+00 0.218D+00
Coeff: -0.210D-01 0.803D+00 0.218D+00
Gap= 0.117 Goal= None Shift= 0.000
Gap= 0.117 Goal= None Shift= 0.000
RMSDP=4.32D-07 MaxDP=9.58D-06 DE= 3.23D-09 OVMax= 5.49D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.983002515980935 Delta-E= -0.000000003483 Rises=F Damp=F
DIIS: error= 1.61D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.983002515980935 IErMin= 4 ErrMin= 1.61D-08
ErrMax= 1.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-14 BMatP= 3.38D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-02-0.461D-01-0.114D-01 0.106D+01
Coeff: 0.102D-02-0.461D-01-0.114D-01 0.106D+01
Gap= 0.117 Goal= None Shift= 0.000
Gap= 0.117 Goal= None Shift= 0.000
RMSDP=1.70D-09 MaxDP=2.38D-08 DE=-3.48D-09 OVMax= 6.19D-08
SCF Done: E(UB3LYP) = -0.983002515981 A.U. after 6 cycles
NFock= 6 Conv=0.17D-08 -V/T= 2.2773
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.695738161603D-01 PE=-2.315513711708D+00 EE= 3.224022847533D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:27:05 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 0.12432538D+02
**** Warning!!: The largest beta MO coefficient is 0.12432538D+02
Leave Link 801 at Tue Jan 19 19:27:05 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 7 was old state 9
New state 9 was old state 7
New state 10 was old state 11
New state 11 was old state 10
Excitation Energies [eV] at current iteration:
Root 1 : -2.535416322805598
Root 2 : 5.078111330041307
Root 3 : 10.808884057572240
Root 4 : 11.335244578510950
Root 5 : 12.355131886277440
Root 6 : 12.738958525774640
Root 7 : 13.684479155219200
Root 8 : 13.841146033819780
Root 9 : 13.841146033853460
Root 10 : 15.790117800584030
Root 11 : 15.790117804635940
Root 12 : 16.045961546013990
Root 13 : 16.922557324942030
Root 14 : 16.922557364214400
Root 15 : 18.229130960624850
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001475329512764
Root 4 not converged, maximum delta is 0.002329591206191
Root 5 not converged, maximum delta is 0.002061110044876
Root 6 not converged, maximum delta is 0.001473963481300
Root 7 not converged, maximum delta is 0.002977717785911
Root 8 not converged, maximum delta is 0.500318317505022
Root 9 not converged, maximum delta is 0.500318317557027
Root 10 not converged, maximum delta is 0.345366516613835
Root 11 not converged, maximum delta is 0.345366516473949
Root 12 not converged, maximum delta is 0.003237434876169
Root 13 not converged, maximum delta is 0.002905013645589
Root 14 not converged, maximum delta is 0.002909141693431
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.535467476946462 Change is -0.000051154140864
Root 2 : 5.078077729910666 Change is -0.000033600130642
Root 3 : 10.808400027415110 Change is -0.000484030157129
Root 4 : 11.334806826671550 Change is -0.000437751839402
Root 5 : 12.354449815473830 Change is -0.000682070803602
Root 6 : 12.738552975426860 Change is -0.000405550347783
Root 7 : 13.682836656821980 Change is -0.001642498397215
Root 8 : 13.841013242057580 Change is -0.000132791762206
Root 9 : 13.841013242073580 Change is -0.000132791779882
Root 10 : 15.790006431288990 Change is -0.000111369295038
Root 11 : 15.790006431301980 Change is -0.000111373333968
Root 12 : 16.044314168672920 Change is -0.001647377341073
Root 13 : 16.922482649077460 Change is -0.000074675864565
Root 14 : 16.922482659801290 Change is -0.000074704413114
Root 15 : 18.229083366879530 Change is -0.000047593745323
Iteration 3 Dimension 83 NMult 60 NNew 23
CISAX will form 23 AO SS matrices at one time.
NMat= 23 NSing= 23 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
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 0.424419552377007
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.424419552377935
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.357618509465494
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.357618509465597
Root 12 has converged.
Root 13 not converged, maximum delta is 0.159631634040622
Root 14 not converged, maximum delta is 0.159618877506053
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.535467177614301 Change is 0.000000299332161
Root 2 : 5.078077729035148 Change is -0.000000000875518
Root 3 : 10.808399861240460 Change is -0.000000166174656
Root 4 : 11.334806601385880 Change is -0.000000225285669
Root 5 : 12.354449629537860 Change is -0.000000185935977
Root 6 : 12.738552713115860 Change is -0.000000262311001
Root 7 : 13.682836225734410 Change is -0.000000431087572
Root 8 : 13.841013117630100 Change is -0.000000124443482
Root 9 : 13.841013117630330 Change is -0.000000124427244
Root 10 : 15.790006292677130 Change is -0.000000138624843
Root 11 : 15.790006292684860 Change is -0.000000138604137
Root 12 : 16.044313521919890 Change is -0.000000646753033
Root 13 : 16.922482217183640 Change is -0.000000431893823
Root 14 : 16.922482294280650 Change is -0.000000365520642
Root 15 : 18.229083319284360 Change is -0.000000047595171
Iteration 4 Dimension 84 NMult 83 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 0.070233012334061
Root 9 not converged, maximum delta is 0.070233012334031
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.456496506041924
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.456496506041867
Root 12 has converged.
Root 13 not converged, maximum delta is 0.284656978898503
Root 14 not converged, maximum delta is 0.284666972258721
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.535467177615047 Change is -0.000000000000746
Root 2 : 5.078077729035569 Change is 0.000000000000421
Root 3 : 10.808399861240510 Change is 0.000000000000053
Root 4 : 11.334806601385850 Change is -0.000000000000029
Root 5 : 12.354449629537980 Change is 0.000000000000119
Root 6 : 12.738552713115900 Change is 0.000000000000045
Root 7 : 13.682836225734510 Change is 0.000000000000103
Root 8 : 13.841013117628850 Change is -0.000000000001248
Root 9 : 13.841013117631660 Change is 0.000000000001323
Root 10 : 15.790006292676300 Change is -0.000000000008553
Root 11 : 15.790006292685690 Change is 0.000000000008556
Root 12 : 16.044313521919920 Change is 0.000000000000036
Root 13 : 16.922482217160520 Change is -0.000000000023117
Root 14 : 16.922482217307060 Change is -0.000000076973589
Root 15 : 18.229083316720640 Change is -0.000000002563714
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.022 Y2= 0.022 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= 1.250 Y2= 0.250 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= 1.001 Y2= 0.001 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= 1.006 Y2= 0.006 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= 1.002 Y2= 0.002 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= 1.025 Y2= 0.025 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= 1.003 Y2= 0.003 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 13 X2= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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=-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 1.9462 3.7878 0.4712
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 -0.2934 0.0861 0.0269
7 0.0000 0.0000 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 1.2053 0.7249 0.0000 1.9782 0.7653
11 -0.7249 1.2053 0.0000 1.9782 0.7653
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 -0.3585 0.1285 0.4591
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 0.1166 0.0136 0.0194
7 0.0000 0.0000 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 -0.5531 -0.3327 0.0000 0.4166 0.4786
11 0.3327 -0.5531 0.0000 0.4166 0.4786
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 0.6915 -1.1497 0.0000
11 1.1497 0.6915 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.1878 -1.1094 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 -1.4904 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 -0.9063 -0.9063 -0.6964 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.4849 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 -1.1497 -0.6915
11 0.0000 0.0000 0.0000 0.0000 0.6915 -1.1497
12 0.0726 0.0726 -2.5655 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 -1.5385 -0.2604
<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 -589.4000 589.4000 0.0000 0.0000
11 589.4000 -589.4000 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 -0.6977 0.6977 0.4651
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 -0.0342 0.0342 0.0228
7 0.0000 0.0000 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 -0.6666 -0.2412 0.0000 0.9078 0.6052
11 -0.2412 -0.6666 0.0000 0.9078 0.6052
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 -2.5355 eV -489.00 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.71051
1B -> 2B 0.71051
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.07617922433
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 5.0781 eV 244.16 nm f=0.4712 <S**2>=0.000
1A -> 2A 0.78410
1B -> 2B 0.78410
1A <- 2A -0.34952
1B <- 2B -0.34952
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.8084 eV 114.71 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70648
1B -> 3B 0.70648
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.3348 eV 109.38 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70331
1B -> 4B -0.70331
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.3544 eV 100.36 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70659
1B -> 3B 0.70659
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.7386 eV 97.33 nm f=0.0269 <S**2>=0.000
1A -> 2A 0.13819
1A -> 4A -0.70229
1B -> 2B 0.13819
1B -> 4B -0.70229
1A <- 2A -0.10917
1B <- 2B -0.10917
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6828 eV 90.61 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70716
1B -> 7B -0.70716
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8410 eV 89.58 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.67819
1A -> 6A 0.20146
1B -> 5B -0.20700
1B -> 6B -0.67652
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.8410 eV 89.58 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.20146
1A -> 6A -0.67819
1B -> 5B 0.67652
1B -> 6B -0.20700
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7900 eV 78.52 nm f=0.7653 <S**2>=0.000
1A -> 5A 0.60940
1A -> 6A 0.35910
1B -> 5B 0.36407
1B -> 6B 0.60644
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.7900 eV 78.52 nm f=0.7653 <S**2>=0.000
1A -> 5A 0.35910
1A -> 6A -0.60940
1B -> 5B -0.60644
1B -> 6B 0.36407
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 16.0443 eV 77.28 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70654
1B -> 7B -0.70654
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 16.9225 eV 73.27 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70722
1B -> 8B -0.70722
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 16.9225 eV 73.27 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70722
1B -> 9B -0.70722
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 18.2291 eV 68.01 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.63495
1A -> 9A -0.31120
1B -> 8B -0.63193
1B -> 9B -0.31728
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 35 4.251884
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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 2.250000( 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
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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 0.2351898705 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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= 1.69D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:27:17 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:27:17 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.984412938868111
Leave Link 401 at Tue Jan 19 19:27:18 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=8160648.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.978869534933696
DIIS: error= 7.80D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.978869534933696 IErMin= 1 ErrMin= 7.80D-04
ErrMax= 7.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.55D-05
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.80D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.714 Goal= None Shift= 0.000
Gap= 1.714 Goal= None Shift= 0.000
RMSDP=4.58D-05 MaxDP=1.04D-03 OVMax= 2.44D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.978876316439800 Delta-E= -0.000006781506 Rises=F Damp=F
DIIS: error= 6.17D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.978876316439800 IErMin= 2 ErrMin= 6.17D-05
ErrMax= 6.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-08 BMatP= 1.55D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.559D-01 0.944D+00
Coeff: 0.559D-01 0.944D+00
Gap= 0.111 Goal= None Shift= 0.000
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=5.37D-06 MaxDP=9.12D-05 DE=-6.78D-06 OVMax= 2.10D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.978875728221959 Delta-E= 0.000000588218 Rises=F Damp=F
DIIS: error= 1.75D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.978875728221959 IErMin= 1 ErrMin= 1.75D-05
ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-09 BMatP= 6.78D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.111 Goal= None Shift= 0.000
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=5.37D-06 MaxDP=9.12D-05 DE= 5.88D-07 OVMax= 1.17D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.978875728720288 Delta-E= -0.000000000498 Rises=F Damp=F
DIIS: error= 3.51D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.978875728720288 IErMin= 2 ErrMin= 3.51D-07
ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-12 BMatP= 6.78D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.294D-01 0.103D+01
Coeff: -0.294D-01 0.103D+01
Gap= 0.111 Goal= None Shift= 0.000
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=5.87D-08 MaxDP=7.96D-07 DE=-4.98D-10 OVMax= 8.42D-07
Cycle 5 Pass 1 IDiag 1:
E=-0.978875728721911 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.30D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.978875728721911 IErMin= 3 ErrMin= 1.30D-08
ErrMax= 1.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-14 BMatP= 8.25D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.131D-02-0.595D-01 0.106D+01
Coeff: 0.131D-02-0.595D-01 0.106D+01
Gap= 0.111 Goal= None Shift= 0.000
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=2.26D-09 MaxDP=4.10D-08 DE=-1.62D-12 OVMax= 4.25D-08
SCF Done: E(UB3LYP) = -0.978875728722 A.U. after 5 cycles
NFock= 5 Conv=0.23D-08 -V/T= 2.2699
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.708504848384D-01 PE=-2.302168475184D+00 EE= 3.172523911391D-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 0.12410957D+02
**** Warning!!: The largest beta MO coefficient is 0.12410957D+02
Leave Link 801 at Tue Jan 19 19:27:19 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.503953814825394
Root 2 : 4.925882711715212
Root 3 : 10.772679880702820
Root 4 : 11.276809700904180
Root 5 : 12.320282546769400
Root 6 : 12.666060665642250
Root 7 : 13.507737815628510
Root 8 : 13.864158393605700
Root 9 : 13.864158393614180
Root 10 : 15.783579173435580
Root 11 : 15.783579173452610
Root 12 : 15.860347229034910
Root 13 : 16.769051157576270
Root 14 : 16.769051213225790
Root 15 : 18.085057374694680
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001431133056726
Root 4 not converged, maximum delta is 0.002287407543375
Root 5 not converged, maximum delta is 0.001711328216910
Root 6 not converged, maximum delta is 0.001430828548466
Root 7 not converged, maximum delta is 0.003174127584162
Root 8 not converged, maximum delta is 0.053126757978871
Root 9 not converged, maximum delta is 0.053126757978857
Root 10 not converged, maximum delta is 0.008149539784853
Root 11 not converged, maximum delta is 0.008149539784913
Root 12 not converged, maximum delta is 0.003568538073323
Root 13 not converged, maximum delta is 0.109843995483959
Root 14 not converged, maximum delta is 0.109841650435570
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.504001006806577 Change is -0.000047191981183
Root 2 : 4.925853846524337 Change is -0.000028865190875
Root 3 : 10.772239484451880 Change is -0.000440396250942
Root 4 : 11.276392482064540 Change is -0.000417218839634
Root 5 : 12.319701167638440 Change is -0.000581379130958
Root 6 : 12.665676692047010 Change is -0.000383973595247
Root 7 : 13.505829249005640 Change is -0.001908566622870
Root 8 : 13.864096562909400 Change is -0.000061830696299
Root 9 : 13.864096562922700 Change is -0.000061830691474
Root 10 : 15.783483549460480 Change is -0.000095623975091
Root 11 : 15.783483549477120 Change is -0.000095623975493
Root 12 : 15.858506022268010 Change is -0.001841206766895
Root 13 : 16.768970443135060 Change is -0.000080714441210
Root 14 : 16.768970683799420 Change is -0.000080529426361
Root 15 : 18.084994850865600 Change is -0.000062523829081
Iteration 3 Dimension 83 NMult 60 NNew 23
CISAX will form 23 AO SS matrices at one time.
NMat= 23 NSing= 23 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.206759424553455
Root 9 not converged, maximum delta is 0.206759424552484
Root 10 not converged, maximum delta is 0.341255216026156
Root 11 not converged, maximum delta is 0.341255216024465
Root 12 has converged.
Root 13 not converged, maximum delta is 0.353808366416256
Root 14 not converged, maximum delta is 0.353791532436976
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.504000463210258 Change is 0.000000543596319
Root 2 : 4.925853846055292 Change is -0.000000000469045
Root 3 : 10.772239347295990 Change is -0.000000137155890
Root 4 : 11.276392163014820 Change is -0.000000319049721
Root 5 : 12.319701003983780 Change is -0.000000163654666
Root 6 : 12.665676408766970 Change is -0.000000283280037
Root 7 : 13.505828850776960 Change is -0.000000398228689
Root 8 : 13.864096400452870 Change is -0.000000162456531
Root 9 : 13.864096400463610 Change is -0.000000162459093
Root 10 : 15.783483430946740 Change is -0.000000118513746
Root 11 : 15.783483430950640 Change is -0.000000118526477
Root 12 : 15.858505714240150 Change is -0.000000308027858
Root 13 : 16.768970272677920 Change is -0.000000170457138
Root 14 : 16.768970291461730 Change is -0.000000392337700
Root 15 : 18.084994803187200 Change is -0.000000047678402
Iteration 4 Dimension 85 NMult 83 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 0.034320272573721
Root 9 not converged, maximum delta is 0.034320272574810
Root 10 not converged, maximum delta is 0.331204034270302
Root 11 not converged, maximum delta is 0.331204034268205
Root 12 has converged.
Root 13 not converged, maximum delta is 0.120819308120453
Root 14 not converged, maximum delta is 0.120831197806140
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.504000463211030 Change is -0.000000000000772
Root 2 : 4.925853846055226 Change is -0.000000000000066
Root 3 : 10.772239347295980 Change is -0.000000000000015
Root 4 : 11.276392163014780 Change is -0.000000000000044
Root 5 : 12.319701003983830 Change is 0.000000000000054
Root 6 : 12.665676408766940 Change is -0.000000000000027
Root 7 : 13.505828850776970 Change is 0.000000000000012
Root 8 : 13.864096400453270 Change is 0.000000000000402
Root 9 : 13.864096400463980 Change is 0.000000000000375
Root 10 : 15.783483430940470 Change is -0.000000000006266
Root 11 : 15.783483430957200 Change is 0.000000000006556
Root 12 : 15.858505714240230 Change is 0.000000000000073
Root 13 : 16.768970271596920 Change is -0.000000001080999
Root 14 : 16.768970271639130 Change is -0.000000019822600
Root 15 : 18.084994796635670 Change is -0.000000006551527
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.030 Y2= 0.030 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= 1.270 Y2= 0.270 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= 1.001 Y2= 0.001 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= 1.006 Y2= 0.006 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= 1.002 Y2= 0.002 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= 1.025 Y2= 0.025 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= 7 X2= 1.003 Y2= 0.003 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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=-1.11D-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 1.9508 3.8055 0.4593
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 -0.3161 0.0999 0.0310
7 0.0000 0.0000 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 1.3735 0.3116 0.0000 1.9836 0.7670
11 -0.3116 1.3735 0.0000 1.9836 0.7670
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 -0.3483 0.1213 0.4467
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 0.1253 0.0157 0.0225
7 0.0000 0.0000 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 -0.6279 -0.1424 0.0000 0.4146 0.4765
11 0.1424 -0.6279 0.0000 0.4146 0.4765
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 0.3028 -1.3350 0.0000
11 1.3350 0.3028 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.1934 -1.1455 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 -1.4809 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 -0.9035 -0.9035 -0.6762 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.5329 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 -1.3350 -0.3028
11 0.0000 0.0000 0.0000 0.0000 0.3028 -1.3350
12 0.0522 0.0522 -2.6028 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 -1.5550 -0.2625
<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 -294.1316 294.1315 0.0000 0.0000
11 294.1315 -294.1316 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 -0.6794 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 -0.0396 0.0396 0.0264
7 0.0000 0.0000 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 -0.8625 -0.0444 0.0000 0.9068 0.6046
11 -0.0444 -0.8625 0.0000 0.9068 0.6046
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 -2.5040 eV -495.14 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.71349
1B -> 2B 0.71349
1A <- 2A 0.11476
1B <- 2B -0.11476
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.07089605654
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 4.9259 eV 251.70 nm f=0.4593 <S**2>=0.000
1A -> 2A 0.79088
1B -> 2B 0.79088
1A <- 2A -0.36373
1B <- 2B -0.36373
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.7722 eV 115.10 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70621
1B -> 3B 0.70621
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.2764 eV 109.95 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70349
1B -> 4B -0.70349
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.3197 eV 100.64 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70666
1B -> 3B 0.70666
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6657 eV 97.89 nm f=0.0310 <S**2>=0.000
1A -> 2A 0.13671
1A -> 4A -0.70266
1B -> 2B 0.13671
1B -> 4B -0.70266
1A <- 2A -0.10977
1B <- 2B -0.10977
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.5058 eV 91.80 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70697
1B -> 7B -0.70697
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8641 eV 89.43 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70741
1B -> 6B 0.70741
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.8641 eV 89.43 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70741
1B -> 5B -0.70741
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7835 eV 78.55 nm f=0.7670 <S**2>=0.000
1A -> 5A 0.27685
1A -> 6A 0.65089
1B -> 5B 0.27691
1B -> 6B 0.65086
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.7835 eV 78.55 nm f=0.7670 <S**2>=0.000
1A -> 5A 0.65089
1A -> 6A -0.27685
1B -> 5B 0.65086
1B -> 6B -0.27691
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.8585 eV 78.18 nm f=0.0000 <S**2>=0.000
1A -> 7A -0.70663
1B -> 7B -0.70663
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 16.7690 eV 73.94 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.69474
1A -> 9A -0.13238
1B -> 8B 0.13230
1B -> 9B -0.69475
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 16.7690 eV 73.94 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.13238
1A -> 9A 0.69474
1B -> 8B -0.69475
1B -> 9B -0.13230
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 18.0850 eV 68.56 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.37556
1A -> 9A -0.59913
1B -> 8B -0.59918
1B -> 9B -0.37549
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:27:30 2021, MaxMem= 33554432 cpu: 10.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 36 4.346370
Leave Link 108 at Tue Jan 19 19:27:30 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 2.300000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.300000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 189.5860493 189.5860493
Leave Link 202 at Tue Jan 19 19:27:30 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 0.2300770472 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:27:30 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= 1.71D-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.
Leave Link 302 at Tue Jan 19 19:27:31 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:27:31 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:27:31 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.980983661195178
Leave Link 401 at Tue Jan 19 19:27:31 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=8160620.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.974949159130274
DIIS: error= 7.25D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.974949159130274 IErMin= 1 ErrMin= 7.25D-04
ErrMax= 7.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.35D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.25D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.686 Goal= None Shift= 0.000
Gap= 1.686 Goal= None Shift= 0.000
RMSDP=4.43D-05 MaxDP=1.02D-03 OVMax= 2.32D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.974955175279065 Delta-E= -0.000006016149 Rises=F Damp=F
DIIS: error= 5.94D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.974955175279065 IErMin= 2 ErrMin= 5.94D-05
ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-08 BMatP= 1.35D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.566D-01 0.943D+00
Coeff: 0.566D-01 0.943D+00
Gap= 0.106 Goal= None Shift= 0.000
Gap= 0.106 Goal= None Shift= 0.000
RMSDP=5.03D-06 MaxDP=8.58D-05 DE=-6.02D-06 OVMax= 1.96D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.974954830483879 Delta-E= 0.000000344795 Rises=F Damp=F
DIIS: error= 1.46D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.974954830483879 IErMin= 1 ErrMin= 1.46D-05
ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-09 BMatP= 5.60D-09
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=5.03D-06 MaxDP=8.58D-05 DE= 3.45D-07 OVMax= 1.49D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.974954831075672 Delta-E= -0.000000000592 Rises=F Damp=F
DIIS: error= 4.16D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.974954831075672 IErMin= 2 ErrMin= 4.16D-07
ErrMax= 4.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 5.60D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.343D-01 0.103D+01
Coeff: -0.343D-01 0.103D+01
Gap= 0.106 Goal= None Shift= 0.000
Gap= 0.106 Goal= None Shift= 0.000
RMSDP=9.15D-08 MaxDP=2.74D-06 DE=-5.92D-10 OVMax= 7.98D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.974954831031746 Delta-E= 0.000000000044 Rises=F Damp=F
DIIS: error= 1.87D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.974954831075672 IErMin= 2 ErrMin= 4.16D-07
ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-11 BMatP= 1.26D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.279D-01 0.816D+00 0.212D+00
Coeff: -0.279D-01 0.816D+00 0.212D+00
Gap= 0.106 Goal= None Shift= 0.000
Gap= 0.106 Goal= None Shift= 0.000
RMSDP=5.73D-08 MaxDP=1.26D-06 DE= 4.39D-11 OVMax= 7.29D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.974954831079560 Delta-E= -0.000000000048 Rises=F Damp=F
DIIS: error= 2.38D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.974954831079560 IErMin= 4 ErrMin= 2.38D-07
ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 1.26D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.106D-02-0.442D-01 0.109D+00 0.934D+00
Coeff: 0.106D-02-0.442D-01 0.109D+00 0.934D+00
Gap= 0.106 Goal= None Shift= 0.000
Gap= 0.106 Goal= None Shift= 0.000
RMSDP=6.71D-09 MaxDP=1.83D-07 DE=-4.78D-11 OVMax= 8.22D-07
SCF Done: E(UB3LYP) = -0.974954831080 A.U. after 6 cycles
NFock= 6 Conv=0.67D-08 -V/T= 2.2623
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.723469426626D-01 PE=-2.289663821078D+00 EE= 3.122850001228D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:27:33 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 0.12388651D+02
**** Warning!!: The largest beta MO coefficient is 0.12388651D+02
Leave Link 801 at Tue Jan 19 19:27:33 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 10 was old state 12
New state 11 was old state 10
New state 12 was old state 11
Excitation Energies [eV] at current iteration:
Root 1 : -2.468046277980668
Root 2 : 4.778398768831136
Root 3 : 10.732921217878720
Root 4 : 11.222473026379200
Root 5 : 12.285121017283770
Root 6 : 12.599046521638450
Root 7 : 13.346563062536950
Root 8 : 13.890099696432160
Root 9 : 13.890099696443650
Root 10 : 15.683052236522750
Root 11 : 15.781420348762710
Root 12 : 15.781420348774420
Root 13 : 16.622946600701060
Root 14 : 16.622946624126420
Root 15 : 17.947815324924260
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001284663785015
Root 4 not converged, maximum delta is 0.002219405210429
Root 5 not converged, maximum delta is 0.001741187378656
Root 6 not converged, maximum delta is 0.001326545429343
Root 7 not converged, maximum delta is 0.003231277014945
Root 8 not converged, maximum delta is 0.147820739445809
Root 9 not converged, maximum delta is 0.147820739445733
Root 10 not converged, maximum delta is 0.003592801891394
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.416107802313746
Root 14 not converged, maximum delta is 0.416107304287739
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.468090660777699 Change is -0.000044382797032
Root 2 : 4.778372998676200 Change is -0.000025770154936
Root 3 : 10.732534942031040 Change is -0.000386275847676
Root 4 : 11.222084067469160 Change is -0.000388958910037
Root 5 : 12.284573633693380 Change is -0.000547383590399
Root 6 : 12.598696110566520 Change is -0.000350411071928
Root 7 : 13.344594944940870 Change is -0.001968117596079
Root 8 : 13.890061405780010 Change is -0.000038290652151
Root 9 : 13.890061405790180 Change is -0.000038290653471
Root 10 : 15.680891500024330 Change is -0.002160736498425
Root 11 : 15.781366412208200 Change is -0.000053936554514
Root 12 : 15.781366412219820 Change is -0.000053936554602
Root 13 : 16.622885571284230 Change is -0.000061029416837
Root 14 : 16.622885581075450 Change is -0.000061043050964
Root 15 : 17.947735713946980 Change is -0.000079610977274
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
DSYEVD-2 returned Info= 161 IAlg= 4 N= 80 NDim= 80 NE2= 303582 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 not converged, maximum delta is 0.158882859637122
Root 9 not converged, maximum delta is 0.158882859637074
Root 10 has converged.
Root 11 not converged, maximum delta is 0.497467431301159
Root 12 not converged, maximum delta is 0.497467431300950
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.125000833060406
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.125001519478820
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.468089880699210 Change is 0.000000780078489
Root 2 : 4.778372998495901 Change is -0.000000000180299
Root 3 : 10.732534815005930 Change is -0.000000127025113
Root 4 : 11.222083632717830 Change is -0.000000434751330
Root 5 : 12.284573464729030 Change is -0.000000168964346
Root 6 : 12.598695832487060 Change is -0.000000278079459
Root 7 : 13.344594533025030 Change is -0.000000411915835
Root 8 : 13.890061234161300 Change is -0.000000171618716
Root 9 : 13.890061234168090 Change is -0.000000171622090
Root 10 : 15.680890929531400 Change is -0.000000570492933
Root 11 : 15.781366342245440 Change is -0.000000069962757
Root 12 : 15.781366342245480 Change is -0.000000069974343
Root 13 : 16.622885167907720 Change is -0.000000413167733
Root 14 : 16.622885168016730 Change is -0.000000403267495
Root 15 : 17.947735706576650 Change is -0.000000007370330
Iteration 4 Dimension 86 NMult 80 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
DSYEVD-2 returned Info= 173 IAlg= 4 N= 86 NDim= 86 NE2= 282402 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 not converged, maximum delta is 0.317082952658014
Root 9 not converged, maximum delta is 0.317082952657928
Root 10 has converged.
Root 11 not converged, maximum delta is 0.489163274357506
Root 12 not converged, maximum delta is 0.489163274357275
Root 13 not converged, maximum delta is 0.038905218078882
Root 14 not converged, maximum delta is 0.038905934769036
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.468089880702326 Change is -0.000000000003116
Root 2 : 4.778372998496141 Change is 0.000000000000239
Root 3 : 10.732534815006040 Change is 0.000000000000113
Root 4 : 11.222083632717850 Change is 0.000000000000015
Root 5 : 12.284573464729000 Change is -0.000000000000035
Root 6 : 12.598695832487120 Change is 0.000000000000057
Root 7 : 13.344594533025020 Change is -0.000000000000014
Root 8 : 13.890061234081520 Change is -0.000000000079774
Root 9 : 13.890061234092910 Change is -0.000000000075179
Root 10 : 15.680890929531400 Change is 0.000000000000000
Root 11 : 15.781366179472900 Change is -0.000000162772541
Root 12 : 15.781366179484290 Change is -0.000000162761191
Root 13 : 16.622885167891760 Change is -0.000000000015960
Root 14 : 16.622885167930460 Change is -0.000000000086276
Root 15 : 17.947735685686440 Change is -0.000000020890216
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.039 Y2= 0.039 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= 1.291 Y2= 0.291 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= 1.001 Y2= 0.001 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= 1.007 Y2= 0.007 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= 1.002 Y2= 0.002 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= 1.026 Y2= 0.026 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= 1.003 Y2= 0.003 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 13 X2= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.9545 3.8200 0.4472
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 -0.3376 0.1140 0.0352
7 0.0000 0.0000 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 1.4004 0.1647 0.0000 1.9882 0.7687
12 -0.1647 1.4004 0.0000 1.9882 0.7687
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 -0.3382 0.1144 0.4342
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 0.1334 0.0178 0.0256
7 0.0000 0.0000 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 -0.6381 -0.0751 0.0000 0.4128 0.4745
12 0.0751 -0.6381 0.0000 0.4128 0.4745
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 0.1631 -1.3867 0.0000
12 1.3867 0.1631 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.1994 -1.1816 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 -1.4699 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 -0.8998 -0.8998 -0.6541 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.5799 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 0.0320 0.0320 -2.6414 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 -1.3867 -0.1631
12 0.0000 0.0000 0.0000 0.0000 0.1631 -1.3867
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 -1.5717 -0.2653
<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 -161.5506 161.5506 0.0000 0.0000
12 161.5506 -161.5506 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 -0.6610 0.6610 0.4407
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 -0.0450 0.0450 0.0300
7 0.0000 0.0000 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 -0.8936 -0.0124 0.0000 0.9060 0.6040
12 -0.0124 -0.8936 0.0000 0.9060 0.6040
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 -2.4681 eV -502.35 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.71684
1B -> 2B 0.71684
1A <- 2A 0.13314
1B <- 2B -0.13314
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.06565546922
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 4.7784 eV 259.47 nm f=0.4472 <S**2>=0.000
1A -> 2A 0.79788
1B -> 2B 0.79788
1A <- 2A -0.37806
1B <- 2B -0.37806
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.7325 eV 115.52 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70582
1B -> 3B 0.70582
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.2221 eV 110.48 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70366
1B -> 4B 0.70366
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.2846 eV 100.93 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70673
1B -> 3B 0.70673
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5987 eV 98.41 nm f=0.0352 <S**2>=0.000
1A -> 2A 0.13534
1A -> 4A 0.70301
1B -> 2B 0.13534
1B -> 4B 0.70301
1A <- 2A -0.11033
1B <- 2B -0.11033
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.3446 eV 92.91 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 8: 3.000-?Sym 13.8901 eV 89.26 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.50790
1A -> 7A -0.49249
1B -> 6B 0.45666
1B -> 7B 0.54034
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.8901 eV 89.26 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.49249
1A -> 7A -0.50790
1B -> 6B -0.54034
1B -> 7B 0.45666
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.6809 eV 79.07 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 11: 1.000-?Sym 15.7814 eV 78.56 nm f=0.7687 <S**2>=0.000
1A -> 6A 0.51155
1A -> 7A 0.48847
1B -> 6B 0.46069
1B -> 7B 0.53671
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.7814 eV 78.56 nm f=0.7687 <S**2>=0.000
1A -> 6A 0.48847
1A -> 7A -0.51155
1B -> 6B 0.53671
1B -> 7B -0.46069
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 16.6229 eV 74.59 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70199
1B -> 9B -0.70182
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 16.6229 eV 74.59 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70199
1B -> 8B -0.70182
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.9477 eV 69.08 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.55173
1A -> 9A -0.44227
1B -> 8B -0.55263
1B -> 9B -0.44114
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:27:43 2021, MaxMem= 33554432 cpu: 9.5
(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
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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 0.2251817909 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:27:44 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= 1.72D-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 Jan 19 19:27:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:27:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.977742401549251
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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=8160620.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.971225357925288
DIIS: error= 6.75D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.971225357925288 IErMin= 1 ErrMin= 6.75D-04
ErrMax= 6.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.18D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.75D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.655 Goal= None Shift= 0.000
Gap= 1.655 Goal= None Shift= 0.000
RMSDP=4.29D-05 MaxDP=9.90D-04 OVMax= 2.19D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.971230698570434 Delta-E= -0.000005340645 Rises=F Damp=F
DIIS: error= 5.72D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.971230698570434 IErMin= 2 ErrMin= 5.72D-05
ErrMax= 5.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-08 BMatP= 1.18D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.574D-01 0.943D+00
Coeff: 0.574D-01 0.943D+00
Gap= 0.102 Goal= None Shift= 0.000
Gap= 0.102 Goal= None Shift= 0.000
RMSDP=4.69D-06 MaxDP=8.07D-05 DE=-5.34D-06 OVMax= 1.83D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.971231357228072 Delta-E= -0.000000658658 Rises=F Damp=F
DIIS: error= 1.65D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.971231357228072 IErMin= 1 ErrMin= 1.65D-05
ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-09 BMatP= 7.12D-09
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=4.69D-06 MaxDP=8.07D-05 DE=-6.59D-07 OVMax= 1.90D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.971231358113850 Delta-E= -0.000000000886 Rises=F Damp=F
DIIS: error= 4.37D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.971231358113850 IErMin= 2 ErrMin= 4.37D-07
ErrMax= 4.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 7.12D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.360D-01 0.104D+01
Coeff: -0.360D-01 0.104D+01
Gap= 0.102 Goal= None Shift= 0.000
Gap= 0.102 Goal= None Shift= 0.000
RMSDP=8.63D-08 MaxDP=2.03D-06 DE=-8.86D-10 OVMax= 1.31D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.971231358117230 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.38D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.971231358117230 IErMin= 3 ErrMin= 1.38D-08
ErrMax= 1.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-14 BMatP= 1.26D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.137D-02-0.543D-01 0.105D+01
Coeff: 0.137D-02-0.543D-01 0.105D+01
Gap= 0.102 Goal= None Shift= 0.000
Gap= 0.102 Goal= None Shift= 0.000
RMSDP=2.78D-09 MaxDP=8.32D-08 DE=-3.38D-12 OVMax= 8.61D-08
SCF Done: E(UB3LYP) = -0.971231358117 A.U. after 5 cycles
NFock= 5 Conv=0.28D-08 -V/T= 2.2548
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.740341469072D-01 PE=-2.277940694349D+00 EE= 3.074933984355D-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 0.12367056D+02
**** Warning!!: The largest beta MO coefficient is 0.12367056D+02
Leave Link 801 at Tue Jan 19 19:27:45 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.428535378944430
Root 2 : 4.635468915975432
Root 3 : 10.689525213481270
Root 4 : 11.172004939090480
Root 5 : 12.249688606462000
Root 6 : 12.537453828105760
Root 7 : 13.200894334192800
Root 8 : 13.918457210065110
Root 9 : 13.918457210078180
Root 10 : 15.513745805232540
Root 11 : 15.783250583268950
Root 12 : 15.783250583283640
Root 13 : 16.483977242251830
Root 14 : 16.483977485646810
Root 15 : 17.817084545949300
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001061363255802
Root 4 not converged, maximum delta is 0.002120563286710
Root 5 not converged, maximum delta is 0.001504093645613
Root 6 not converged, maximum delta is 0.001480174015185
Root 7 not converged, maximum delta is 0.003145361557029
Root 8 not converged, maximum delta is 0.006204209664736
Root 9 not converged, maximum delta is 0.006204209664717
Root 10 not converged, maximum delta is 0.003470757955552
Root 11 not converged, maximum delta is 0.002442203700129
Root 12 not converged, maximum delta is 0.002442203700155
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.490692500694892
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.490691559315562
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.428577622485176 Change is -0.000042243540746
Root 2 : 4.635445869901280 Change is -0.000023046074152
Root 3 : 10.689185591775150 Change is -0.000339621706117
Root 4 : 11.171652057889800 Change is -0.000352881200678
Root 5 : 12.249239840986710 Change is -0.000448765475293
Root 6 : 12.537222733945290 Change is -0.000231094160473
Root 7 : 13.199008525739870 Change is -0.001885808452932
Root 8 : 13.918408265886880 Change is -0.000048944178230
Root 9 : 13.918408265900160 Change is -0.000048944178021
Root 10 : 15.511442971247180 Change is -0.002302833985361
Root 11 : 15.783232808778410 Change is -0.000017774490535
Root 12 : 15.783232808793300 Change is -0.000017774490342
Root 13 : 16.483912328613190 Change is -0.000065157033620
Root 14 : 16.483912522858610 Change is -0.000064719393225
Root 15 : 17.817012567768020 Change is -0.000071978181277
Iteration 3 Dimension 82 NMult 60 NNew 22
CISAX will form 22 AO SS matrices at one time.
NMat= 22 NSing= 22 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.011084929176959
Root 9 not converged, maximum delta is 0.011084929177190
Root 10 has converged.
Root 11 not converged, maximum delta is 0.357116437544461
Root 12 not converged, maximum delta is 0.357116437544510
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.030282944338857
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.030294966474244
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.428576641927908 Change is 0.000000980557268
Root 2 : 4.635445869128905 Change is -0.000000000772375
Root 3 : 10.689185476277120 Change is -0.000000115498031
Root 4 : 11.171651497011520 Change is -0.000000560878277
Root 5 : 12.249239705150370 Change is -0.000000135836340
Root 6 : 12.537222623019450 Change is -0.000000110925834
Root 7 : 13.199008193113340 Change is -0.000000332626528
Root 8 : 13.918408066453720 Change is -0.000000199433165
Root 9 : 13.918408066467010 Change is -0.000000199433153
Root 10 : 15.511442447582020 Change is -0.000000523665159
Root 11 : 15.783232607417810 Change is -0.000000201360608
Root 12 : 15.783232607424750 Change is -0.000000201368550
Root 13 : 16.483912116686910 Change is -0.000000406171698
Root 14 : 16.483912201249020 Change is -0.000000127364166
Root 15 : 17.817012016732330 Change is -0.000000551035696
Iteration 4 Dimension 86 NMult 82 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 not converged, maximum delta is 0.268755586951207
Root 9 not converged, maximum delta is 0.268755586951421
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.507612488640073
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.507612488639934
Root 13 not converged, maximum delta is 0.056980495775093
Root 14 not converged, maximum delta is 0.056990200169094
Root 15 not converged, maximum delta is 0.001591229367561
Excitation Energies [eV] at current iteration:
Root 1 : -2.428576641928145 Change is -0.000000000000237
Root 2 : 4.635445869128852 Change is -0.000000000000053
Root 3 : 10.689185476277450 Change is 0.000000000000323
Root 4 : 11.171651497011520 Change is 0.000000000000000
Root 5 : 12.249239705150110 Change is -0.000000000000255
Root 6 : 12.537222623019520 Change is 0.000000000000065
Root 7 : 13.199008193113310 Change is -0.000000000000026
Root 8 : 13.918408066299850 Change is -0.000000000153866
Root 9 : 13.918408066310920 Change is -0.000000000156093
Root 10 : 15.511442447582030 Change is 0.000000000000012
Root 11 : 15.783232606987170 Change is -0.000000000437581
Root 12 : 15.783232606999050 Change is -0.000000000418760
Root 13 : 16.483912115983130 Change is -0.000000000703783
Root 14 : 16.483912116583630 Change is -0.000000084665392
Root 15 : 17.817011860313650 Change is -0.000000156418680
Iteration 5 Dimension 89 NMult 86 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 0.183653881291199
Root 9 not converged, maximum delta is 0.183653881291082
Root 10 has converged.
Root 11 not converged, maximum delta is 0.335568124821391
Root 12 not converged, maximum delta is 0.335568124821225
Root 13 not converged, maximum delta is 0.169035152499796
Root 14 not converged, maximum delta is 0.169035365168933
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.428576641926977 Change is 0.000000000001168
Root 2 : 4.635445869128799 Change is -0.000000000000053
Root 3 : 10.689185476277210 Change is -0.000000000000239
Root 4 : 11.171651497011580 Change is 0.000000000000059
Root 5 : 12.249239705150420 Change is 0.000000000000310
Root 6 : 12.537222623019640 Change is 0.000000000000118
Root 7 : 13.199008193113300 Change is -0.000000000000012
Root 8 : 13.918408066303760 Change is 0.000000000003909
Root 9 : 13.918408066306820 Change is -0.000000000004094
Root 10 : 15.511442447582070 Change is 0.000000000000036
Root 11 : 15.783232606985940 Change is -0.000000000001230
Root 12 : 15.783232606999490 Change is 0.000000000000438
Root 13 : 16.483912115976620 Change is -0.000000000006504
Root 14 : 16.483912115999600 Change is -0.000000000584024
Root 15 : 17.817011783166230 Change is -0.000000077147422
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.049 Y2= 0.049 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= 1.313 Y2= 0.313 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= 1.002 Y2= 0.002 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= 1.007 Y2= 0.007 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= 5 X2= 1.002 Y2= 0.002 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= 1.026 Y2= 0.026 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= 7 X2= 1.003 Y2= 0.003 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 15 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
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 1.9574 3.8314 0.4351
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 -0.3580 0.1282 0.0394
7 0.0000 0.0000 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 1.4113 -0.0199 0.0000 1.9922 0.7703
12 0.0199 1.4113 0.0000 1.9922 0.7703
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 -0.3283 0.1077 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 0.1409 0.0199 0.0287
7 0.0000 0.0000 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 -0.6412 0.0091 0.0000 0.4113 0.4727
12 -0.0091 -0.6412 0.0000 0.4113 0.4727
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 -0.0201 -1.4238 0.0000
12 1.4238 -0.0201 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.2039 -1.2178 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 -1.4577 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 -0.8952 -0.8952 -0.6297 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.6258 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 0.0120 0.0120 -2.6817 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 -1.4238 0.0201
12 0.0000 0.0000 0.0000 0.0000 -0.0201 -1.4238
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 -1.5891 -0.2660
<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 20.0573 -20.0574 0.0000 0.0000
12 -20.0574 20.0573 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 -0.6425 0.6425 0.4283
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 -0.0505 0.0505 0.0336
7 0.0000 0.0000 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 -0.9050 -0.0002 0.0000 0.9051 0.6034
12 -0.0002 -0.9050 0.0000 0.9051 0.6034
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 -2.4286 eV -510.52 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.72052
1B -> 2B 0.72052
1A <- 2A 0.15100
1B <- 2B -0.15100
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.06047991138
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 4.6354 eV 267.47 nm f=0.4351 <S**2>=0.000
1A -> 2A 0.80511
1B -> 2B 0.80511
1A <- 2A -0.39251
1B <- 2B -0.39251
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.6892 eV 115.99 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 11.1717 eV 110.98 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70382
1B -> 4B 0.70382
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.2492 eV 101.22 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70680
1B -> 3B 0.70680
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5372 eV 98.89 nm f=0.0394 <S**2>=0.000
1A -> 2A 0.13407
1A -> 4A 0.70333
1B -> 2B 0.13407
1B -> 4B 0.70333
1A <- 2A -0.11088
1B <- 2B -0.11088
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.1990 eV 93.93 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 13.9184 eV 89.08 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.57891
1A -> 7A 0.40663
1B -> 6B 0.70149
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.9184 eV 89.08 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.40663
1A -> 7A 0.57891
1B -> 7B -0.70149
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.5114 eV 79.93 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70681
1B -> 5B -0.70681
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.7832 eV 78.55 nm f=0.7703 <S**2>=0.000
1A -> 6A 0.69980
1A -> 7A -0.10276
1B -> 6B 0.58518
1B -> 7B 0.39729
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.7832 eV 78.55 nm f=0.7703 <S**2>=0.000
1A -> 6A 0.10276
1A -> 7A 0.69980
1B -> 6B -0.39729
1B -> 7B 0.58518
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 16.4839 eV 75.22 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70553
1B -> 8B -0.51247
1B -> 9B 0.48744
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 16.4839 eV 75.22 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70553
1B -> 8B -0.48744
1B -> 9B -0.51247
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.8170 eV 69.59 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.60945
1A -> 9A -0.35859
1B -> 8B -0.69825
1B -> 9B 0.11164
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 38 4.535343
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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 2.400000( 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
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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 0.2204905036 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:27:57 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= 1.72D-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 Jan 19 19:27:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:27:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.974680541456458
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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=8160620.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.967689560159944
DIIS: error= 6.29D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.967689560159944 IErMin= 1 ErrMin= 6.29D-04
ErrMax= 6.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.03D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.29D-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=4.17D-05 MaxDP=9.64D-04 OVMax= 2.08D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.967694306521755 Delta-E= -0.000004746362 Rises=F Damp=F
DIIS: error= 5.51D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.967694306521755 IErMin= 2 ErrMin= 5.51D-05
ErrMax= 5.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-08 BMatP= 1.03D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.581D-01 0.942D+00
Coeff: 0.581D-01 0.942D+00
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=4.38D-06 MaxDP=7.63D-05 DE=-4.75D-06 OVMax= 1.72D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.967696856836277 Delta-E= -0.000002550315 Rises=F Damp=F
DIIS: error= 2.27D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.967696856836277 IErMin= 1 ErrMin= 2.27D-05
ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.31D-08
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=4.38D-06 MaxDP=7.63D-05 DE=-2.55D-06 OVMax= 2.52D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.967696858254147 Delta-E= -0.000000001418 Rises=F Damp=F
DIIS: error= 1.89D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.967696858254147 IErMin= 2 ErrMin= 1.89D-06
ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-11 BMatP= 1.31D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.245D-01 0.102D+01
Coeff: -0.245D-01 0.102D+01
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=3.25D-07 MaxDP=9.21D-06 DE=-1.42D-09 OVMax= 3.92D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.967696857066602 Delta-E= 0.000000001188 Rises=F Damp=F
DIIS: error= 9.49D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.967696858254147 IErMin= 2 ErrMin= 1.89D-06
ErrMax= 9.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 8.29D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.258D-01 0.852D+00 0.174D+00
Coeff: -0.258D-01 0.852D+00 0.174D+00
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=2.59D-07 MaxDP=5.59D-06 DE= 1.19D-09 OVMax= 3.30D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.967696858308347 Delta-E= -0.000000001242 Rises=F Damp=F
DIIS: error= 1.12D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.967696858308347 IErMin= 4 ErrMin= 1.12D-07
ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-13 BMatP= 8.29D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.115D-02-0.489D-01 0.257D-02 0.105D+01
Coeff: 0.115D-02-0.489D-01 0.257D-02 0.105D+01
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=4.38D-09 MaxDP=1.49D-07 DE=-1.24D-09 OVMax= 3.91D-07
SCF Done: E(UB3LYP) = -0.967696858308 A.U. after 6 cycles
NFock= 6 Conv=0.44D-08 -V/T= 2.2472
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.758852009620D-01 PE=-2.266943903328D+00 EE= 3.028713404789D-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 0.12386817D+02
**** Warning!!: The smallest alpha delta epsilon is 0.97262564D-01
**** Warning!!: The largest beta MO coefficient is 0.12386817D+02
**** Warning!!: The smallest beta delta epsilon is 0.97262564D-01
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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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.386125793739446
Root 2 : 4.496913762058328
Root 3 : 10.642515329431770
Root 4 : 11.125203089581000
Root 5 : 12.214174139967170
Root 6 : 12.481190673274840
Root 7 : 13.071057431857090
Root 8 : 13.948722554037980
Root 9 : 13.948722554050050
Root 10 : 15.353009995019920
Root 11 : 15.788671995280740
Root 12 : 15.788671995294320
Root 13 : 16.351814169474680
Root 14 : 16.351814178367750
Root 15 : 17.692617990135870
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001990734661947
Root 5 not converged, maximum delta is 0.001301240153532
Root 6 not converged, maximum delta is 0.001679864562887
Root 7 not converged, maximum delta is 0.002943451895160
Root 8 not converged, maximum delta is 0.246838763044828
Root 9 not converged, maximum delta is 0.246838763044798
Root 10 not converged, maximum delta is 0.003382846006003
Root 11 not converged, maximum delta is 0.186955618664701
Root 12 not converged, maximum delta is 0.186955618664695
Root 13 not converged, maximum delta is 0.013488322211493
Root 14 not converged, maximum delta is 0.013481605687189
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.386166229540331 Change is -0.000040435800886
Root 2 : 4.496891726751691 Change is -0.000022035306637
Root 3 : 10.642198549537340 Change is -0.000316779894431
Root 4 : 11.124892237870730 Change is -0.000310851710272
Root 5 : 12.213871601984740 Change is -0.000302537982425
Root 6 : 12.480907081847890 Change is -0.000283591426953
Root 7 : 13.069381658947350 Change is -0.001675772909738
Root 8 : 13.948638802681520 Change is -0.000083751356455
Root 9 : 13.948638802690970 Change is -0.000083751359072
Root 10 : 15.350898630065410 Change is -0.002111364954513
Root 11 : 15.788634099422050 Change is -0.000037895858690
Root 12 : 15.788634099433720 Change is -0.000037895860599
Root 13 : 16.351714661039320 Change is -0.000099508435352
Root 14 : 16.351714665255860 Change is -0.000099513111896
Root 15 : 17.692505904681070 Change is -0.000112085454794
Iteration 3 Dimension 82 NMult 60 NNew 22
CISAX will form 22 AO SS matrices at one time.
NMat= 22 NSing= 22 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.460832806660029
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.460832806660130
Root 10 has converged.
Root 11 not converged, maximum delta is 0.304883532925708
Root 12 not converged, maximum delta is 0.304883532925620
Root 13 not converged, maximum delta is 0.117390950853804
Root 14 not converged, maximum delta is 0.117396713585103
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.386165110354058 Change is 0.000001119186273
Root 2 : 4.496891724303943 Change is -0.000000002447748
Root 3 : 10.642198467077680 Change is -0.000000082459661
Root 4 : 11.124891554586300 Change is -0.000000683284425
Root 5 : 12.213871537012390 Change is -0.000000064972352
Root 6 : 12.480906846892940 Change is -0.000000234954940
Root 7 : 13.069380998463330 Change is -0.000000660484018
Root 8 : 13.948638323295790 Change is -0.000000479395187
Root 9 : 13.948638323301800 Change is -0.000000479379716
Root 10 : 15.350898108922820 Change is -0.000000521142590
Root 11 : 15.788633742549800 Change is -0.000000356872247
Root 12 : 15.788633742551350 Change is -0.000000356882374
Root 13 : 16.351714598342170 Change is -0.000000062697155
Root 14 : 16.351714602355570 Change is -0.000000062900289
Root 15 : 17.692505766889940 Change is -0.000000137791137
Iteration 4 Dimension 85 NMult 82 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 0.382075808284349
Root 9 not converged, maximum delta is 0.382075808284168
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.183563937764184
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.183563937764265
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.184918772433155
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.184916053257581
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.386165110354799 Change is -0.000000000000741
Root 2 : 4.496891724303705 Change is -0.000000000000238
Root 3 : 10.642198467077720 Change is 0.000000000000038
Root 4 : 11.124891554586240 Change is -0.000000000000059
Root 5 : 12.213871537012430 Change is 0.000000000000039
Root 6 : 12.480906846892970 Change is 0.000000000000026
Root 7 : 13.069380998463420 Change is 0.000000000000082
Root 8 : 13.948638323222730 Change is -0.000000000073059
Root 9 : 13.948638323234780 Change is -0.000000000067022
Root 10 : 15.350898108922800 Change is -0.000000000000021
Root 11 : 15.788633741245200 Change is -0.000000001306145
Root 12 : 15.788633741250840 Change is -0.000000001298964
Root 13 : 16.351714598321210 Change is -0.000000004034362
Root 14 : 16.351714598343830 Change is 0.000000000001656
Root 15 : 17.692505766325670 Change is -0.000000000564263
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.060 Y2= 0.060 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= 1.337 Y2= 0.337 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= 1.002 Y2= 0.002 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= 1.007 Y2= 0.007 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= 1.002 Y2= 0.002 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= 1.026 Y2= 0.026 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= 1.003 Y2= 0.003 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= 1.002 Y2= 0.002 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= 9 X2= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 14 X2= 1.001 Y2= 0.001 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=-5.55D-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 1.9596 3.8399 0.4230
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 -0.3774 0.1424 0.0435
7 0.0000 0.0000 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 0.7587 1.1915 0.0000 1.9954 0.7719
12 1.1915 -0.7587 0.0000 1.9954 0.7719
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 -0.3184 0.1014 0.4091
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 0.1479 0.0219 0.0318
7 0.0000 0.0000 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 -0.3439 -0.5400 0.0000 0.4099 0.4710
12 -0.5400 0.3439 0.0000 0.4099 0.4710
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 1.2246 -0.7798 0.0000
12 -0.7798 -1.2246 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.2099 -1.2536 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 -1.4443 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 -0.8897 -0.8897 -0.6025 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.6706 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 -0.0080 -0.0080 -2.7242 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 -0.7798 -1.2246
12 0.0000 0.0000 0.0000 0.0000 -1.2246 0.7798
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 -1.6065 -0.2689
<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 -657.0655 657.0656 0.0000 0.0000
12 657.0656 -657.0655 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 -0.6240 0.6240 0.4160
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 -0.0558 0.0558 0.0372
7 0.0000 0.0000 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 -0.2609 -0.6435 0.0000 0.9044 0.6029
12 -0.6435 -0.2609 0.0000 0.9044 0.6029
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 -2.3862 eV -519.60 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.72451
1B -> 2B 0.72451
1A <- 2A 0.16842
1B <- 2B -0.16842
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.05538681640
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 4.4969 eV 275.71 nm f=0.4230 <S**2>=0.000
1A -> 2A 0.81258
1B -> 2B 0.81258
1A <- 2A -0.40709
1B <- 2B -0.40709
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.6422 eV 116.50 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: 3.000-?Sym 11.1249 eV 111.45 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70396
1B -> 4B 0.70396
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.2139 eV 101.51 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70687
1B -> 3B 0.70687
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.4809 eV 99.34 nm f=0.0435 <S**2>=0.000
1A -> 2A 0.13290
1A -> 4A 0.70363
1B -> 2B 0.13290
1B -> 4B 0.70363
1A <- 2A -0.11140
1B <- 2B -0.11140
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.0694 eV 94.87 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70560
1B -> 5B -0.70560
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.9486 eV 88.89 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70100
1B -> 6B 0.62927
1B -> 7B 0.32327
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.9486 eV 88.89 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70100
1B -> 6B 0.32327
1B -> 7B -0.62927
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.3509 eV 80.77 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70689
1B -> 5B -0.70689
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.7886 eV 78.53 nm f=0.7719 <S**2>=0.000
1A -> 6A 0.47562
1A -> 7A 0.52350
1B -> 6B 0.15687
1B -> 7B 0.68967
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.7886 eV 78.53 nm f=0.7719 <S**2>=0.000
1A -> 6A -0.52350
1A -> 7A 0.47562
1B -> 6B 0.68967
1B -> 7B -0.15687
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 16.3517 eV 75.82 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.37716
1A -> 9A 0.59832
1B -> 8B -0.52664
1B -> 9B -0.47211
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 16.3517 eV 75.82 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.59832
1A -> 9A 0.37716
1B -> 8B -0.47211
1B -> 9B 0.52664
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.6925 eV 70.08 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.38362
1A -> 9A -0.59401
1B -> 8B -0.52131
1B -> 9B -0.47775
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:28:08 2021, MaxMem= 33554432 cpu: 9.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 39 4.629829
Leave Link 108 at Tue Jan 19 19:28:09 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 2.450000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.450000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 167.0820826 167.0820826
Leave Link 202 at Tue Jan 19 19:28:09 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 0.2159906974 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:28:09 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 Jan 19 19:28:09 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:28:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:28:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.971789400755066
Leave Link 401 at Tue Jan 19 19:28:09 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=8160592.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.964333788237558
DIIS: error= 5.86D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.964333788237558 IErMin= 1 ErrMin= 5.86D-04
ErrMax= 5.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-06 BMatP= 9.01D-06
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.86D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.592 Goal= None Shift= 0.000
Gap= 1.592 Goal= None Shift= 0.000
RMSDP=4.06D-05 MaxDP=9.39D-04 OVMax= 1.97D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.964338009380487 Delta-E= -0.000004221143 Rises=F Damp=F
DIIS: error= 5.30D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.964338009380487 IErMin= 2 ErrMin= 5.30D-05
ErrMax= 5.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 9.01D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.588D-01 0.941D+00
Coeff: 0.588D-01 0.941D+00
Gap= 0.093 Goal= None Shift= 0.000
Gap= 0.093 Goal= None Shift= 0.000
RMSDP=4.09D-06 MaxDP=7.17D-05 DE=-4.22D-06 OVMax= 1.61D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.964342924464157 Delta-E= -0.000004915084 Rises=F Damp=F
DIIS: error= 2.77D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.964342924464157 IErMin= 1 ErrMin= 2.77D-05
ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 2.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.093 Goal= None Shift= 0.000
Gap= 0.093 Goal= None Shift= 0.000
RMSDP=4.09D-06 MaxDP=7.17D-05 DE=-4.92D-06 OVMax= 2.87D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.964342926640462 Delta-E= -0.000000002176 Rises=F Damp=F
DIIS: error= 5.74D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.964342926640462 IErMin= 2 ErrMin= 5.74D-07
ErrMax= 5.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 2.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.271D-01 0.103D+01
Coeff: -0.271D-01 0.103D+01
Gap= 0.093 Goal= None Shift= 0.000
Gap= 0.093 Goal= None Shift= 0.000
RMSDP=1.28D-07 MaxDP=3.22D-06 DE=-2.18D-09 OVMax= 1.76D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.964342926646812 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 2.16D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.964342926646812 IErMin= 3 ErrMin= 2.16D-08
ErrMax= 2.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-14 BMatP= 2.24D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.130D-02-0.596D-01 0.106D+01
Coeff: 0.130D-02-0.596D-01 0.106D+01
Gap= 0.093 Goal= None Shift= 0.000
Gap= 0.093 Goal= None Shift= 0.000
RMSDP=4.83D-09 MaxDP=1.34D-07 DE=-6.35D-12 OVMax= 9.00D-08
SCF Done: E(UB3LYP) = -0.964342926647 A.U. after 5 cycles
NFock= 5 Conv=0.48D-08 -V/T= 2.2397
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.778753578831D-01 PE=-2.256621962391D+00 EE= 2.984129804770D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:28:10 2021, MaxMem= 33554432 cpu: 0.8
(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 0.12405815D+02
**** Warning!!: The smallest alpha delta epsilon is 0.93062103D-01
**** Warning!!: The largest beta MO coefficient is 0.12405815D+02
**** Warning!!: The smallest beta delta epsilon is 0.93062103D-01
Leave Link 801 at Tue Jan 19 19:28:10 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.341408115661178
Root 2 : 4.362582689590058
Root 3 : 10.591874404241010
Root 4 : 11.081874389800330
Root 5 : 12.178772519520070
Root 6 : 12.429658406557850
Root 7 : 12.957782230791590
Root 8 : 13.980365889755650
Root 9 : 13.980365889769680
Root 10 : 15.202279305485180
Root 11 : 15.797151623840200
Root 12 : 15.797151623852610
Root 13 : 16.226063421790750
Root 14 : 16.226065122420770
Root 15 : 17.574021210172820
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001837541783845
Root 5 not converged, maximum delta is 0.001032828625154
Root 6 not converged, maximum delta is 0.001489164232121
Root 7 not converged, maximum delta is 0.002728603597730
Root 8 not converged, maximum delta is 0.001621950232861
Root 9 not converged, maximum delta is 0.001621950232666
Root 10 not converged, maximum delta is 0.003086721352175
Root 11 not converged, maximum delta is 0.195932723745042
Root 12 not converged, maximum delta is 0.195932723744999
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.054587339200964
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.054611096906236
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.341446750126070 Change is -0.000038634464892
Root 2 : 4.362539390188866 Change is -0.000043299401192
Root 3 : 10.591634095068960 Change is -0.000240309172048
Root 4 : 11.081613597445530 Change is -0.000260792354794
Root 5 : 12.178538599490250 Change is -0.000233920029822
Root 6 : 12.429422540350880 Change is -0.000235866206976
Root 7 : 12.956305017516460 Change is -0.001477213275128
Root 8 : 13.980266365065840 Change is -0.000099524689811
Root 9 : 13.980266365079880 Change is -0.000099524689792
Root 10 : 15.200544900575940 Change is -0.001734404909236
Root 11 : 15.797106325254260 Change is -0.000045298585940
Root 12 : 15.797106325264080 Change is -0.000045298588535
Root 13 : 16.225951492746650 Change is -0.000113629674123
Root 14 : 16.225951583155150 Change is -0.000111838635601
Root 15 : 17.573894029506530 Change is -0.000127180666290
Iteration 3 Dimension 82 NMult 60 NNew 22
CISAX will form 22 AO SS matrices at one time.
NMat= 22 NSing= 22 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.434953158709294
Root 9 not converged, maximum delta is 0.434953158709081
Root 10 has converged.
Root 11 not converged, maximum delta is 0.194328192577690
Root 12 not converged, maximum delta is 0.194328192576602
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.009698158930979
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.009731614211595
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.341445611853038 Change is 0.000001138273032
Root 2 : 4.362539380436722 Change is -0.000000009752144
Root 3 : 10.591634001101380 Change is -0.000000093967586
Root 4 : 11.081612922098180 Change is -0.000000675347357
Root 5 : 12.178538541400490 Change is -0.000000058089761
Root 6 : 12.429422429991010 Change is -0.000000110359865
Root 7 : 12.956304388642840 Change is -0.000000628873622
Root 8 : 13.980266144923990 Change is -0.000000220141851
Root 9 : 13.980266144928340 Change is -0.000000220151548
Root 10 : 15.200544469213530 Change is -0.000000431362414
Root 11 : 15.797106025389900 Change is -0.000000299864360
Root 12 : 15.797106025402220 Change is -0.000000299861859
Root 13 : 16.225951328033860 Change is -0.000000255121291
Root 14 : 16.225951382204610 Change is -0.000000110542045
Root 15 : 17.573893903622930 Change is -0.000000125883597
Iteration 4 Dimension 83 NMult 82 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 0.045748243302779
Root 9 not converged, maximum delta is 0.045748243302891
Root 10 has converged.
Root 11 not converged, maximum delta is 0.002586648153758
Root 12 not converged, maximum delta is 0.002586648153942
Root 13 not converged, maximum delta is 0.106084527538096
Root 14 not converged, maximum delta is 0.106086304954678
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.341445611853319 Change is -0.000000000000281
Root 2 : 4.362539380436909 Change is 0.000000000000188
Root 3 : 10.591634001101380 Change is 0.000000000000000
Root 4 : 11.081612922098250 Change is 0.000000000000076
Root 5 : 12.178538541400430 Change is -0.000000000000060
Root 6 : 12.429422429990980 Change is -0.000000000000027
Root 7 : 12.956304388642840 Change is 0.000000000000000
Root 8 : 13.980266144923180 Change is -0.000000000000801
Root 9 : 13.980266144929130 Change is 0.000000000000788
Root 10 : 15.200544469213450 Change is -0.000000000000079
Root 11 : 15.797106025389900 Change is 0.000000000000000
Root 12 : 15.797106025402120 Change is -0.000000000000094
Root 13 : 16.225951328029390 Change is -0.000000000004471
Root 14 : 16.225951328215390 Change is -0.000000053989212
Root 15 : 17.573893900383870 Change is -0.000000003239065
Iteration 5 Dimension 84 NMult 83 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.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.448588901882983
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.448588901882782
Root 10 has converged.
Root 11 not converged, maximum delta is 0.170024507386521
Root 12 not converged, maximum delta is 0.170024507385416
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.064731025474597
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.064731397623679
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.341445611851054 Change is 0.000000000002265
Root 2 : 4.362539380437023 Change is 0.000000000000113
Root 3 : 10.591634001101350 Change is -0.000000000000023
Root 4 : 11.081612922098150 Change is -0.000000000000104
Root 5 : 12.178538541400450 Change is 0.000000000000020
Root 6 : 12.429422429991010 Change is 0.000000000000027
Root 7 : 12.956304388642720 Change is -0.000000000000115
Root 8 : 13.980266144921020 Change is -0.000000000008099
Root 9 : 13.980266144931380 Change is 0.000000000008196
Root 10 : 15.200544469213460 Change is 0.000000000000015
Root 11 : 15.797106025390820 Change is 0.000000000000921
Root 12 : 15.797106025401200 Change is -0.000000000000927
Root 13 : 16.225951327668100 Change is -0.000000000547300
Root 14 : 16.225951328030150 Change is 0.000000000000758
Root 15 : 17.573893899220460 Change is -0.000000001163402
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.072 Y2= 0.072 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= 1.361 Y2= 0.361 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= 1.002 Y2= 0.002 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= 1.007 Y2= 0.007 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= 1.002 Y2= 0.002 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= 1.026 Y2= 0.026 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= 1.003 Y2= 0.003 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.9610 3.8456 0.4110
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 -0.3956 0.1565 0.0477
7 0.0000 0.0000 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 1.2182 0.7170 0.0000 1.9981 0.7733
12 0.7170 -1.2182 0.0000 1.9981 0.7733
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 -0.3088 0.0954 0.3965
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 0.1542 0.0238 0.0347
7 0.0000 0.0000 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 -0.5509 -0.3243 0.0000 0.4087 0.4693
12 -0.3243 0.5509 0.0000 0.4087 0.4693
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 0.7507 -1.2754 0.0000
12 -1.2754 -0.7507 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.2152 -1.2895 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 -1.4296 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 -0.8833 -0.8833 -0.5714 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.7141 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 -0.0280 -0.0280 -2.7694 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 -1.2754 -0.7507
12 0.0000 0.0000 0.0000 0.0000 -0.7507 1.2754
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 -1.6245 -0.2710
<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 -646.7051 646.7051 0.0000 0.0000
12 646.7051 -646.7051 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 -0.6055 0.6055 0.4037
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 -0.0610 0.0610 0.0407
7 0.0000 0.0000 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 -0.6711 -0.2325 0.0000 0.9037 0.6025
12 -0.2325 -0.6711 0.0000 0.9037 0.6025
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 -2.3414 eV -529.52 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.72879
1B -> 2B 0.72879
1A <- 2A 0.18546
1B <- 2B -0.18546
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.05038947334
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 4.3625 eV 284.20 nm f=0.4110 <S**2>=0.000
1A -> 2A 0.82029
1B -> 2B 0.82029
1A <- 2A -0.42179
1B <- 2B -0.42179
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.5916 eV 117.06 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70391
1B -> 3B 0.70391
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.0816 eV 111.88 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70410
1B -> 4B 0.70410
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.1785 eV 101.81 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70694
1B -> 3B 0.70694
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.4294 eV 99.75 nm f=0.0477 <S**2>=0.000
1A -> 2A 0.13182
1A -> 4A 0.70390
1B -> 2B 0.13182
1B -> 4B 0.70390
1A <- 2A -0.11191
1B <- 2B -0.11191
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.9563 eV 95.69 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70489
1B -> 5B -0.70489
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.9803 eV 88.69 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.37747
1A -> 7A -0.59831
1B -> 6B 0.14964
1B -> 7B 0.69143
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.9803 eV 88.69 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.59831
1A -> 7A -0.37747
1B -> 6B -0.69143
1B -> 7B 0.14964
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.2005 eV 81.57 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70696
1B -> 5B -0.70696
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.7971 eV 78.49 nm f=0.7733 <S**2>=0.000
1A -> 6A 0.67541
1A -> 7A 0.20992
1B -> 6B 0.56261
1B -> 7B 0.42862
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.7971 eV 78.49 nm f=0.7733 <S**2>=0.000
1A -> 6A -0.20992
1A -> 7A 0.67541
1B -> 6B -0.42862
1B -> 7B 0.56261
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 16.2260 eV 76.41 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.65298
1A -> 9A 0.27179
1B -> 8B -0.68086
1B -> 9B -0.19153
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 16.2260 eV 76.41 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.27179
1A -> 9A 0.65298
1B -> 8B 0.19153
1B -> 9B -0.68086
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.5739 eV 70.55 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.65929
1A -> 9A -0.25564
1B -> 8B -0.68518
1B -> 9B -0.17475
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 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
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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 0.2116708834 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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 Jan 19 19:28:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:28:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.969060467112377
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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=8160592.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.961150609712067
DIIS: error= 5.45D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.961150609712067 IErMin= 1 ErrMin= 5.45D-04
ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-06 BMatP= 7.86D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.561 Goal= None Shift= 0.000
Gap= 1.561 Goal= None Shift= 0.000
RMSDP=3.95D-05 MaxDP=9.13D-04 OVMax= 1.87D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.961154361858674 Delta-E= -0.000003752147 Rises=F Damp=F
DIIS: error= 5.11D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.961154361858674 IErMin= 2 ErrMin= 5.11D-05
ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-08 BMatP= 7.86D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.597D-01 0.940D+00
Coeff: 0.597D-01 0.940D+00
Gap= 0.089 Goal= None Shift= 0.000
Gap= 0.089 Goal= None Shift= 0.000
RMSDP=3.81D-06 MaxDP=6.77D-05 DE=-3.75D-06 OVMax= 1.52D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.961161321866681 Delta-E= -0.000006960008 Rises=F Damp=F
DIIS: error= 2.60D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.961161321866681 IErMin= 1 ErrMin= 2.60D-05
ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 2.17D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.089 Goal= None Shift= 0.000
Gap= 0.089 Goal= None Shift= 0.000
RMSDP=3.81D-06 MaxDP=6.77D-05 DE=-6.96D-06 OVMax= 3.35D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.961161324535661 Delta-E= -0.000000002669 Rises=F Damp=F
DIIS: error= 1.43D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.961161324535661 IErMin= 2 ErrMin= 1.43D-06
ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-11 BMatP= 2.17D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.232D-01 0.102D+01
Coeff: -0.232D-01 0.102D+01
Gap= 0.089 Goal= None Shift= 0.000
Gap= 0.089 Goal= None Shift= 0.000
RMSDP=2.93D-07 MaxDP=9.21D-06 DE=-2.67D-09 OVMax= 3.25D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.961161323684088 Delta-E= 0.000000000852 Rises=F Damp=F
DIIS: error= 8.03D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.961161324535661 IErMin= 2 ErrMin= 1.43D-06
ErrMax= 8.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 5.91D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.214D-01 0.862D+00 0.159D+00
Coeff: -0.214D-01 0.862D+00 0.159D+00
Gap= 0.089 Goal= None Shift= 0.000
Gap= 0.089 Goal= None Shift= 0.000
RMSDP=2.21D-07 MaxDP=4.72D-06 DE= 8.52D-10 OVMax= 2.83D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.961161324570697 Delta-E= -0.000000000887 Rises=F Damp=F
DIIS: error= 2.18D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.961161324570697 IErMin= 4 ErrMin= 2.18D-07
ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-13 BMatP= 5.91D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.968D-03-0.470D-01 0.194D-01 0.103D+01
Coeff: 0.968D-03-0.470D-01 0.194D-01 0.103D+01
Gap= 0.089 Goal= None Shift= 0.000
Gap= 0.089 Goal= None Shift= 0.000
RMSDP=7.56D-09 MaxDP=2.50D-07 DE=-8.87D-10 OVMax= 7.51D-07
SCF Done: E(UB3LYP) = -0.961161324571 A.U. after 6 cycles
NFock= 6 Conv=0.76D-08 -V/T= 2.2323
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.799821820054D-01 PE=-2.246927148348D+00 EE= 2.941127583360D-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 0.12417651D+02
**** Warning!!: The smallest alpha delta epsilon is 0.89100327D-01
**** Warning!!: The largest beta MO coefficient is 0.12417651D+02
**** Warning!!: The smallest beta delta epsilon is 0.89100327D-01
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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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -2.294883645042530
Root 2 : 4.232265122805868
Root 3 : 10.537772509127400
Root 4 : 11.041841565653220
Root 5 : 12.143326276785530
Root 6 : 12.382699493253960
Root 7 : 12.861681100248330
Root 8 : 14.012921628927660
Root 9 : 14.012921628940670
Root 10 : 15.063362403815060
Root 11 : 15.808241572861740
Root 12 : 15.808241572876160
Root 13 : 16.106399078671360
Root 14 : 16.106399359974450
Root 15 : 17.461011040641290
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 404776 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001671791521442
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001678309681525
Root 7 not converged, maximum delta is 0.002396988996117
Root 8 not converged, maximum delta is 0.009957535647752
Root 9 not converged, maximum delta is 0.009957535647755
Root 10 not converged, maximum delta is 0.002773435330837
Root 11 has converged.
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.102588221350210
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.102602124086410
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.294920140622324 Change is -0.000036495579794
Root 2 : 4.232226609860708 Change is -0.000038512945159
Root 3 : 10.537593694738070 Change is -0.000178814389329
Root 4 : 11.041620958085820 Change is -0.000220607567399
Root 5 : 12.143149842966950 Change is -0.000176433818583
Root 6 : 12.382447808755770 Change is -0.000251684498191
Root 7 : 12.860468720648860 Change is -0.001212379599472
Root 8 : 14.012829292856310 Change is -0.000092336071345
Root 9 : 14.012829292869420 Change is -0.000092336071248
Root 10 : 15.061994881023570 Change is -0.001367522791492
Root 11 : 15.808184402941140 Change is -0.000057169920600
Root 12 : 15.808184402955360 Change is -0.000057169920802
Root 13 : 16.106294744186260 Change is -0.000104615788192
Root 14 : 16.106294747852200 Change is -0.000104330819160
Root 15 : 17.460869712300820 Change is -0.000141328340470
Iteration 3 Dimension 76 NMult 60 NNew 16
CISAX will form 16 AO SS matrices at one time.
NMat= 16 NSing= 16 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 0.189864364432677
Root 9 not converged, maximum delta is 0.189864364432559
Root 10 has converged.
Root 11 not converged, maximum delta is 0.024620189768845
Root 12 not converged, maximum delta is 0.024620189768839
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.090520762170906
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.090505139774859
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.294919114810973 Change is 0.000001025811350
Root 2 : 4.232226607465047 Change is -0.000000002395661
Root 3 : 10.537593670164110 Change is -0.000000024573957
Root 4 : 11.041620182995410 Change is -0.000000775090410
Root 5 : 12.143149795800470 Change is -0.000000047166481
Root 6 : 12.382447675466300 Change is -0.000000133289470
Root 7 : 12.860468324431100 Change is -0.000000396217760
Root 8 : 14.012829125260940 Change is -0.000000167595375
Root 9 : 14.012829125271370 Change is -0.000000167598045
Root 10 : 15.061994697636940 Change is -0.000000183386628
Root 11 : 15.808184400975000 Change is -0.000000001966137
Root 12 : 15.808184400989200 Change is -0.000000001966158
Root 13 : 16.106294532650410 Change is -0.000000215201790
Root 14 : 16.106294552718160 Change is -0.000000191468097
Root 15 : 17.460869690183910 Change is -0.000000022116916
Iteration 4 Dimension 81 NMult 76 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 has converged.
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.472034299206581
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.472034299206702
Root 10 has converged.
Root 11 not converged, maximum delta is 0.022072333472983
Root 12 not converged, maximum delta is 0.022072333472966
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.372555988740949
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.372557915977420
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.294919114808896 Change is 0.000000000002077
Root 2 : 4.232226607465281 Change is 0.000000000000233
Root 3 : 10.537593670164080 Change is -0.000000000000030
Root 4 : 11.041620182995430 Change is 0.000000000000015
Root 5 : 12.143149795800450 Change is -0.000000000000021
Root 6 : 12.382447675466320 Change is 0.000000000000014
Root 7 : 12.860468324431050 Change is -0.000000000000045
Root 8 : 14.012829125240920 Change is -0.000000000030452
Root 9 : 14.012829125246100 Change is -0.000000000014836
Root 10 : 15.061994697636930 Change is -0.000000000000006
Root 11 : 15.808184300664660 Change is -0.000000100310341
Root 12 : 15.808184300678810 Change is -0.000000100310392
Root 13 : 16.106294532589950 Change is -0.000000020128214
Root 14 : 16.106294532687270 Change is 0.000000000036857
Root 15 : 17.460869652109230 Change is -0.000000038074672
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.085 Y2= 0.085 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= 1.386 Y2= 0.386 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= 1.002 Y2= 0.002 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= 1.007 Y2= 0.007 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= 1.002 Y2= 0.002 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= 6 X2= 1.026 Y2= 0.026 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 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=-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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.9618 3.8486 0.3991
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 -0.4127 0.1703 0.0517
7 0.0000 0.0000 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 1.4040 0.1696 0.0000 2.0001 0.7746
12 0.1696 -1.4040 0.0000 2.0001 0.7746
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 -0.2993 0.0896 0.3840
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 0.1601 0.0256 0.0376
7 0.0000 0.0000 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 -0.6339 -0.0766 0.0000 0.4077 0.4679
12 -0.0766 0.6339 0.0000 0.4077 0.4679
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 0.1809 -1.4974 0.0000
12 -1.4974 -0.1809 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.2231 -1.3249 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 -1.4140 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 -0.5355 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.7564 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 -0.0484 -0.0484 -2.8176 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 -1.4974 -0.1809
12 0.0000 0.0000 0.0000 0.0000 -0.1809 1.4974
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 -1.6423 -0.2764
<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 -179.5977 179.5977 0.0000 0.0000
12 179.5977 -179.5977 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 -0.5872 0.5872 0.3914
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 -0.0661 0.0661 0.0441
7 0.0000 0.0000 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 -0.8900 -0.0130 0.0000 0.9030 0.6020
12 -0.0130 -0.8900 0.0000 0.9030 0.6020
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 -2.2949 eV -540.26 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.73334
1B -> 2B 0.73334
1A <- 2A 0.20217
1B <- 2B -0.20217
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.04549805388
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 4.2322 eV 292.95 nm f=0.3991 <S**2>=0.000
1A -> 2A 0.82823
1B -> 2B 0.82823
1A <- 2A -0.43662
1B <- 2B -0.43662
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.5376 eV 117.66 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70311
1B -> 3B 0.70311
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.0416 eV 112.29 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70423
1B -> 4B 0.70423
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.1431 eV 102.10 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70699
1B -> 3B 0.70699
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.3824 eV 100.13 nm f=0.0517 <S**2>=0.000
1A -> 2A 0.13084
1A -> 4A 0.70416
1B -> 2B 0.13084
1B -> 4B 0.70416
1A <- 2A -0.11241
1B <- 2B -0.11241
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.8605 eV 96.41 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70410
1B -> 5B -0.70410
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.0128 eV 88.48 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70150
1B -> 6B 0.69689
1B -> 7B 0.12162
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.0128 eV 88.48 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70150
1B -> 6B 0.12162
1B -> 7B -0.69689
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.0620 eV 82.32 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70702
1B -> 5B -0.70702
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8082 eV 78.43 nm f=0.7746 <S**2>=0.000
1A -> 6A 0.48171
1A -> 7A 0.51787
1B -> 6B 0.49658
1B -> 7B 0.50363
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.8082 eV 78.43 nm f=0.7746 <S**2>=0.000
1A -> 6A -0.51787
1A -> 7A 0.48171
1B -> 6B 0.50363
1B -> 7B -0.49658
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 16.1063 eV 76.98 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.31921
1A -> 9A -0.63116
1B -> 8B -0.33382
1B -> 9B 0.62356
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 16.1063 eV 76.98 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.63116
1A -> 9A 0.31921
1B -> 8B -0.62356
1B -> 9B -0.33382
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.4609 eV 71.01 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.62379
1A -> 9A 0.33301
1B -> 8B -0.63138
1B -> 9B 0.31839
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:28:31 2021, MaxMem= 33554432 cpu: 8.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 41 4.818802
Leave Link 108 at Tue Jan 19 19:28:31 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 Jan 19 19:28:31 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:28:31 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 Jan 19 19:28:32 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:28:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:28:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.966485804916618
Leave Link 401 at Tue Jan 19 19:28:32 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=8160592.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.958132892792767
DIIS: error= 5.05D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.958132892792767 IErMin= 1 ErrMin= 5.05D-04
ErrMax= 5.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-06 BMatP= 6.84D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.532 Goal= None Shift= 0.000
Gap= 1.532 Goal= None Shift= 0.000
RMSDP=3.84D-05 MaxDP=8.86D-04 OVMax= 1.77D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.958136222133767 Delta-E= -0.000003329341 Rises=F Damp=F
DIIS: error= 4.91D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.958136222133767 IErMin= 2 ErrMin= 4.91D-05
ErrMax= 4.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 6.84D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.607D-01 0.939D+00
Coeff: 0.607D-01 0.939D+00
Gap= 0.085 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=3.53D-06 MaxDP=6.36D-05 DE=-3.33D-06 OVMax= 1.44D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.958144082558930 Delta-E= -0.000007860425 Rises=F Damp=F
DIIS: error= 2.50D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.958144082558930 IErMin= 1 ErrMin= 2.50D-05
ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 1.76D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.085 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=3.53D-06 MaxDP=6.36D-05 DE=-7.86D-06 OVMax= 3.83D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.958144085921783 Delta-E= -0.000000003363 Rises=F Damp=F
DIIS: error= 9.27D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.958144085921783 IErMin= 2 ErrMin= 9.27D-07
ErrMax= 9.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 1.76D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.279D-01 0.103D+01
Coeff: -0.279D-01 0.103D+01
Gap= 0.085 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=1.77D-07 MaxDP=4.60D-06 DE=-3.36D-09 OVMax= 2.24D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.958144085931150 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 2.51D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.958144085931150 IErMin= 3 ErrMin= 2.51D-08
ErrMax= 2.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-14 BMatP= 2.41D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.879D-03-0.453D-01 0.104D+01
Coeff: 0.879D-03-0.453D-01 0.104D+01
Gap= 0.085 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=6.93D-09 MaxDP=2.30D-07 DE=-9.37D-12 OVMax= 4.99D-07
SCF Done: E(UB3LYP) = -0.958144085931 A.U. after 5 cycles
NFock= 5 Conv=0.69D-08 -V/T= 2.2250
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.821855378319D-01 PE=-2.237815356066D+00 EE= 2.899652583462D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:28:33 2021, MaxMem= 33554432 cpu: 0.8
(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 0.12422086D+02
**** Warning!!: The smallest alpha delta epsilon is 0.85362888D-01
**** Warning!!: The largest beta MO coefficient is 0.12422085D+02
**** Warning!!: The smallest beta delta epsilon is 0.85362888D-01
Leave Link 801 at Tue Jan 19 19:28:33 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.246965973000214
Root 2 : 4.105834145850024
Root 3 : 10.480390418575780
Root 4 : 11.004863109864750
Root 5 : 12.107562208613860
Root 6 : 12.339862961292040
Root 7 : 12.783460232210730
Root 8 : 14.045996824407560
Root 9 : 14.045996824419190
Root 10 : 14.938072305410830
Root 11 : 15.821466151165230
Root 12 : 15.821466151174870
Root 13 : 15.992579305368540
Root 14 : 15.992579349142810
Root 15 : 17.353289177360820
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001457954097643
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001505072776827
Root 7 not converged, maximum delta is 0.002023905582136
Root 8 not converged, maximum delta is 0.263429458560771
Root 9 not converged, maximum delta is 0.263429458560771
Root 10 not converged, maximum delta is 0.002530908334735
Root 11 not converged, maximum delta is 0.170596240011983
Root 12 not converged, maximum delta is 0.170596240011911
Root 13 not converged, maximum delta is 0.170222599164947
Root 14 not converged, maximum delta is 0.170217926714101
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.247015695745796 Change is -0.000049722745583
Root 2 : 4.105798916679928 Change is -0.000035229170097
Root 3 : 10.480242905754240 Change is -0.000147512821546
Root 4 : 11.004694529239140 Change is -0.000168580625605
Root 5 : 12.107437908871820 Change is -0.000124299742042
Root 6 : 12.339645192500980 Change is -0.000217768791055
Root 7 : 12.782498262556600 Change is -0.000961969654125
Root 8 : 14.045896263558070 Change is -0.000100560849492
Root 9 : 14.045896263566810 Change is -0.000100560852380
Root 10 : 14.937007740671400 Change is -0.001064564739428
Root 11 : 15.821413230241140 Change is -0.000052920924086
Root 12 : 15.821413230250620 Change is -0.000052920924252
Root 13 : 15.992445583219250 Change is -0.000133722149291
Root 14 : 15.992445626560740 Change is -0.000133722582066
Root 15 : 17.353157578118880 Change is -0.000131599241944
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 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 0.486528139669527
Root 9 not converged, maximum delta is 0.486528139668838
Root 10 has converged.
Root 11 not converged, maximum delta is 0.267694877925701
Root 12 not converged, maximum delta is 0.267694877930562
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.109175610979053
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.109175257137187
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.247015463348244 Change is 0.000000232397552
Root 2 : 4.105798915517333 Change is -0.000000001162594
Root 3 : 10.480242892806510 Change is -0.000000012947728
Root 4 : 11.004694311189350 Change is -0.000000218049793
Root 5 : 12.107437863249190 Change is -0.000000045622628
Root 6 : 12.339645084853860 Change is -0.000000107647125
Root 7 : 12.782498007172020 Change is -0.000000255384582
Root 8 : 14.045896180950950 Change is -0.000000082607124
Root 9 : 14.045896180960370 Change is -0.000000082606445
Root 10 : 14.937007323029130 Change is -0.000000417642271
Root 11 : 15.821413055317840 Change is -0.000000174923305
Root 12 : 15.821413055415870 Change is -0.000000174834751
Root 13 : 15.992445476939380 Change is -0.000000149621362
Root 14 : 15.992445477561030 Change is -0.000000105658215
Root 15 : 17.353157552171040 Change is -0.000000025947838
Iteration 4 Dimension 83 NMult 80 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.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.267712641776865
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.267712641579161
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.007940461979673
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.007940462426135
Root 13 not converged, maximum delta is 0.101459746105632
Root 14 not converged, maximum delta is 0.101460916685307
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.247015463347914 Change is 0.000000000000329
Root 2 : 4.105798915518075 Change is 0.000000000000741
Root 3 : 10.480242892806510 Change is 0.000000000000000
Root 4 : 11.004694311189330 Change is -0.000000000000015
Root 5 : 12.107437863249170 Change is -0.000000000000027
Root 6 : 12.339645084853910 Change is 0.000000000000059
Root 7 : 12.782498007172030 Change is 0.000000000000014
Root 8 : 14.045896180939970 Change is -0.000000000020392
Root 9 : 14.045896180947460 Change is -0.000000000003492
Root 10 : 14.937007323029120 Change is -0.000000000000018
Root 11 : 15.821413055016030 Change is -0.000000000399845
Root 12 : 15.821413055318220 Change is 0.000000000000390
Root 13 : 15.992445476047010 Change is -0.000000000892367
Root 14 : 15.992445476140710 Change is -0.000000001420317
Root 15 : 17.353157456904760 Change is -0.000000095266286
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.098 Y2= 0.098 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= 1.413 Y2= 0.413 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= 3 X2= 1.002 Y2= 0.002 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= 1.007 Y2= 0.007 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= 1.002 Y2= 0.002 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= 1.027 Y2= 0.027 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 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= 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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=-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 1.9619 3.8491 0.3872
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 -0.4288 0.1839 0.0556
7 0.0000 0.0000 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 0.1729 -1.4042 0.0000 2.0016 0.7758
12 1.4042 0.1729 0.0000 2.0016 0.7758
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 -0.2900 0.0841 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 0.1655 0.0274 0.0403
7 0.0000 0.0000 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 -0.0780 0.6331 0.0000 0.4068 0.4665
12 -0.6331 -0.0780 0.0000 0.4068 0.4665
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 -1.5253 -0.1878 0.0000
12 0.1878 -1.5253 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.2284 -1.3605 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 -1.3973 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 -0.8681 -0.8681 -0.4941 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.7974 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 -0.0691 -0.0691 -2.8687 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 -0.1878 1.5253
12 0.0000 0.0000 0.0000 0.0000 -1.5253 -0.1878
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 -1.6611 -0.2789
<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 -0.0001 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
11 186.5231 -186.5231 0.0000 0.0000
12 -186.5231 186.5232 0.0000 0.0001
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 -0.5689 0.5689 0.3792
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 -0.0710 0.0710 0.0473
7 0.0000 0.0000 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 -0.0135 -0.8889 0.0000 0.9024 0.6016
12 -0.8889 -0.0135 0.0000 0.9024 0.6016
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 -2.2470 eV -551.77 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.73815
1B -> 2B 0.73815
1A <- 2A 0.21862
1B <- 2B -0.21862
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.04072038837
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 4.1058 eV 301.97 nm f=0.3872 <S**2>=0.000
1A -> 2A 0.83641
1B -> 2B 0.83641
1A <- 2A -0.45158
1B <- 2B -0.45158
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.4802 eV 118.30 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70233
1B -> 3B 0.70233
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.0047 eV 112.66 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70435
1B -> 4B 0.70435
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.1074 eV 102.40 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70704
1B -> 3B 0.70704
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.3396 eV 100.48 nm f=0.0556 <S**2>=0.000
1A -> 2A 0.12994
1A -> 4A 0.70439
1B -> 2B 0.12994
1B -> 4B 0.70439
1A <- 2A -0.11289
1B <- 2B -0.11289
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.7825 eV 97.00 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70332
1B -> 5B -0.70332
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.0459 eV 88.27 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.47574
1A -> 7A -0.52356
1B -> 6B 0.33872
1B -> 7B -0.62106
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.0459 eV 88.27 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.52356
1A -> 7A 0.47574
1B -> 6B -0.62106
1B -> 7B -0.33872
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.9370 eV 83.00 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70706
1B -> 5B -0.70706
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8214 eV 78.36 nm f=0.7758 <S**2>=0.000
1A -> 6A -0.69761
1A -> 7A 0.11647
1B -> 6B -0.11859
1B -> 7B -0.69725
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.8214 eV 78.36 nm f=0.7758 <S**2>=0.000
1A -> 6A 0.11647
1A -> 7A 0.69761
1B -> 6B 0.69725
1B -> 7B -0.11859
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 15.9924 eV 77.53 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70567
1B -> 8B -0.63197
1B -> 9B -0.31762
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 15.9924 eV 77.53 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70567
1B -> 8B 0.31762
1B -> 9B -0.63197
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.3532 eV 71.45 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.70666
1B -> 8B -0.62129
1B -> 9B -0.33765
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:28:42 2021, MaxMem= 33554432 cpu: 8.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 42 4.913288
Leave Link 108 at Tue Jan 19 19:28:42 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 2.600000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.600000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 148.3594971 148.3594971
Leave Link 202 at Tue Jan 19 19:28:42 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 0.2035296956 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:28:43 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= 1.73D-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 Jan 19 19:28:43 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:28:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:28:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.964058148981165
Leave Link 401 at Tue Jan 19 19:28:43 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=8160592.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.955273514129168
DIIS: error= 4.67D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.955273514129168 IErMin= 1 ErrMin= 4.67D-04
ErrMax= 4.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 5.94D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.505 Goal= None Shift= 0.000
Gap= 1.505 Goal= None Shift= 0.000
RMSDP=3.75D-05 MaxDP=8.60D-04 OVMax= 1.67D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.955276460738606 Delta-E= -0.000002946609 Rises=F Damp=F
DIIS: error= 4.71D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.955276460738606 IErMin= 2 ErrMin= 4.71D-05
ErrMax= 4.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-08 BMatP= 5.94D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.617D-01 0.938D+00
Coeff: 0.617D-01 0.938D+00
Gap= 0.082 Goal= None Shift= 0.000
Gap= 0.082 Goal= None Shift= 0.000
RMSDP=3.26D-06 MaxDP=6.22D-05 DE=-2.95D-06 OVMax= 1.36D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.955283545046607 Delta-E= -0.000007084308 Rises=F Damp=F
DIIS: error= 2.79D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.955283545046607 IErMin= 1 ErrMin= 2.79D-05
ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 1.99D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.082 Goal= None Shift= 0.000
Gap= 0.082 Goal= None Shift= 0.000
RMSDP=3.26D-06 MaxDP=6.22D-05 DE=-7.08D-06 OVMax= 1.08D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.955283542141340 Delta-E= 0.000000002905 Rises=F Damp=F
DIIS: error= 2.44D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.955283545046607 IErMin= 2 ErrMin= 2.44D-05
ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.99D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.362D+00 0.638D+00
Coeff: 0.362D+00 0.638D+00
Gap= 0.082 Goal= None Shift= 0.000
Gap= 0.082 Goal= None Shift= 0.000
RMSDP=2.94D-06 MaxDP=6.50D-05 DE= 2.91D-09 OVMax= 3.77D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.955283449394125 Delta-E= 0.000000092747 Rises=F Damp=F
DIIS: error= 8.60D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin=-0.955283545046607 IErMin= 2 ErrMin= 2.44D-05
ErrMax= 8.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.08D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.325D-01 0.803D+00 0.229D+00
Coeff: -0.325D-01 0.803D+00 0.229D+00
Gap= 0.082 Goal= None Shift= 0.000
Gap= 0.082 Goal= None Shift= 0.000
RMSDP=2.29D-06 MaxDP=5.02D-05 DE= 9.27D-08 OVMax= 2.94D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.955283550285295 Delta-E= -0.000000100891 Rises=F Damp=F
DIIS: error= 3.11D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.955283550285295 IErMin= 4 ErrMin= 3.11D-07
ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 1.08D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.184D-02 0.351D-01 0.104D-01 0.956D+00
Coeff: -0.184D-02 0.351D-01 0.104D-01 0.956D+00
Gap= 0.082 Goal= None Shift= 0.000
Gap= 0.082 Goal= None Shift= 0.000
RMSDP=5.07D-08 MaxDP=1.17D-06 DE=-1.01D-07 OVMax= 6.56D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.955283550312204 Delta-E= -0.000000000027 Rises=F Damp=F
DIIS: error= 7.55D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.955283550312204 IErMin= 4 ErrMin= 3.11D-07
ErrMax= 7.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 1.57D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.669D-03-0.351D-01-0.944D-02 0.165D+01-0.607D+00
Coeff: 0.669D-03-0.351D-01-0.944D-02 0.165D+01-0.607D+00
Gap= 0.082 Goal= None Shift= 0.000
Gap= 0.082 Goal= None Shift= 0.000
RMSDP=7.98D-08 MaxDP=1.70D-06 DE=-2.69D-11 OVMax= 1.02D-05
Cycle 8 Pass 1 IDiag 1:
E=-0.955283550280955 Delta-E= 0.000000000031 Rises=F Damp=F
DIIS: error= 9.81D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.955283550312204 IErMin= 6 ErrMin= 9.81D-09
ErrMax= 9.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-15 BMatP= 1.57D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.104D-03-0.307D-02-0.857D-03 0.615D-01-0.351D-01 0.977D+00
Coeff: 0.104D-03-0.307D-02-0.857D-03 0.615D-01-0.351D-01 0.977D+00
Gap= 0.082 Goal= None Shift= 0.000
Gap= 0.082 Goal= None Shift= 0.000
RMSDP=1.08D-09 MaxDP=2.73D-08 DE= 3.12D-11 OVMax= 1.34D-07
SCF Done: E(UB3LYP) = -0.955283550281 A.U. after 8 cycles
NFock= 8 Conv=0.11D-08 -V/T= 2.2177
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.844673448424D-01 PE=-2.229245760028D+00 EE= 2.859651692934D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:28:45 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 0.12419731D+02
**** Warning!!: The smallest alpha delta epsilon is 0.81836276D-01
**** Warning!!: The largest beta MO coefficient is 0.12419731D+02
**** Warning!!: The smallest beta delta epsilon is 0.81836276D-01
Leave Link 801 at Tue Jan 19 19:28:45 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 : -2.198063812679315
Root 2 : 3.983141707239217
Root 3 : 10.419979829418960
Root 4 : 10.970729726767080
Root 5 : 12.071036924826680
Root 6 : 12.300890032197580
Root 7 : 12.723679228135920
Root 8 : 14.079171576369690
Root 9 : 14.079171577926890
Root 10 : 14.828137871519390
Root 11 : 15.836412336924820
Root 12 : 15.836412338324350
Root 13 : 15.884281986681100
Root 14 : 15.884283402070990
Root 15 : 17.250671683403990
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001280093736468
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001405626853577
Root 7 not converged, maximum delta is 0.001718029316498
Root 8 not converged, maximum delta is 0.459787780490906
Root 9 not converged, maximum delta is 0.459787782076764
Root 10 not converged, maximum delta is 0.002184022814521
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.513504636298371
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.513504637557630
Root 13 not converged, maximum delta is 0.047324051931391
Root 14 not converged, maximum delta is 0.047319372094720
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.198105922630726 Change is -0.000042109951411
Root 2 : 3.983109437277261 Change is -0.000032269961956
Root 3 : 10.419847219730290 Change is -0.000132609688670
Root 4 : 10.970584155299180 Change is -0.000145571467904
Root 5 : 12.070980104834470 Change is -0.000056819992215
Root 6 : 12.300652713188660 Change is -0.000237319008920
Root 7 : 12.722821034076200 Change is -0.000858194059719
Root 8 : 14.079072124437680 Change is -0.000099451932007
Root 9 : 14.079072124474830 Change is -0.000099453452053
Root 10 : 14.827338252252900 Change is -0.000799619266484
Root 11 : 15.836354743282730 Change is -0.000057595041612
Root 12 : 15.836354743292980 Change is -0.000057593631844
Root 13 : 15.884144538528120 Change is -0.000137448152982
Root 14 : 15.884144807017750 Change is -0.000138595053243
Root 15 : 17.250532707731270 Change is -0.000138975672718
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 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 0.363006910728344
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.363006910727792
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.268891234056260
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.268891234064293
Root 13 not converged, maximum delta is 0.192507232009341
Root 14 not converged, maximum delta is 0.192474824109023
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.198105313751491 Change is 0.000000608879235
Root 2 : 3.983109435720418 Change is -0.000000001556843
Root 3 : 10.419847147766700 Change is -0.000000071963591
Root 4 : 10.970583977468310 Change is -0.000000177830867
Root 5 : 12.070980065656000 Change is -0.000000039178470
Root 6 : 12.300652035437810 Change is -0.000000677750854
Root 7 : 12.722820669105110 Change is -0.000000364971089
Root 8 : 14.079072032854860 Change is -0.000000091619971
Root 9 : 14.079072032864500 Change is -0.000000091573184
Root 10 : 14.827338160724910 Change is -0.000000091527998
Root 11 : 15.836354638220970 Change is -0.000000105072007
Root 12 : 15.836354638232870 Change is -0.000000105049868
Root 13 : 15.884144344488080 Change is -0.000000194040037
Root 14 : 15.884144448440630 Change is -0.000000358577116
Root 15 : 17.250532516760130 Change is -0.000000190971140
Iteration 4 Dimension 82 NMult 80 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 0.014952910023522
Root 9 not converged, maximum delta is 0.014952910023514
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 not converged, maximum delta is 0.019050234230813
Root 14 not converged, maximum delta is 0.019027517980453
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.198105313751566 Change is -0.000000000000075
Root 2 : 3.983109435720129 Change is -0.000000000000289
Root 3 : 10.419847147766670 Change is -0.000000000000032
Root 4 : 10.970583977468370 Change is 0.000000000000053
Root 5 : 12.070980065656030 Change is 0.000000000000027
Root 6 : 12.300652035437820 Change is 0.000000000000014
Root 7 : 12.722820669105050 Change is -0.000000000000057
Root 8 : 14.079072032855040 Change is 0.000000000000175
Root 9 : 14.079072032864380 Change is -0.000000000000112
Root 10 : 14.827338160724900 Change is -0.000000000000006
Root 11 : 15.836354638221000 Change is 0.000000000000030
Root 12 : 15.836354638232910 Change is 0.000000000000042
Root 13 : 15.884144344096150 Change is -0.000000000391926
Root 14 : 15.884144346030240 Change is -0.000000102410392
Root 15 : 17.250532147792020 Change is -0.000000368968115
Iteration 5 Dimension 83 NMult 82 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 0.205253361678765
Root 9 not converged, maximum delta is 0.205253361678681
Root 10 has converged.
Root 11 not converged, maximum delta is 0.016820847598233
Root 12 not converged, maximum delta is 0.016820847598210
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.041027800353776
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.041027448387602
Root 15 not converged, maximum delta is 0.005656338890489
Excitation Energies [eV] at current iteration:
Root 1 : -2.198105313750220 Change is 0.000000000001347
Root 2 : 3.983109435720027 Change is -0.000000000000103
Root 3 : 10.419847147766710 Change is 0.000000000000039
Root 4 : 10.970583977468480 Change is 0.000000000000112
Root 5 : 12.070980065656090 Change is 0.000000000000060
Root 6 : 12.300652035437780 Change is -0.000000000000041
Root 7 : 12.722820669105110 Change is 0.000000000000057
Root 8 : 14.079072032854170 Change is -0.000000000000864
Root 9 : 14.079072032865250 Change is 0.000000000000864
Root 10 : 14.827338160724990 Change is 0.000000000000091
Root 11 : 15.836354638221080 Change is 0.000000000000079
Root 12 : 15.836354638232920 Change is 0.000000000000015
Root 13 : 15.884144344085840 Change is -0.000000001944400
Root 14 : 15.884144344095320 Change is -0.000000000000834
Root 15 : 17.250532104940230 Change is -0.000000042851788
Iteration 6 Dimension 85 NMult 83 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 0.001636999909430
Root 9 not converged, maximum delta is 0.001636999909431
Root 10 has converged.
Root 11 not converged, maximum delta is 0.122779785935274
Root 12 not converged, maximum delta is 0.122779785935208
Root 13 not converged, maximum delta is 0.106305843110149
Root 14 not converged, maximum delta is 0.106305824694309
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.198105313751154 Change is -0.000000000000935
Root 2 : 3.983109435720418 Change is 0.000000000000392
Root 3 : 10.419847147766650 Change is -0.000000000000056
Root 4 : 10.970583977468120 Change is -0.000000000000352
Root 5 : 12.070980065655910 Change is -0.000000000000177
Root 6 : 12.300652035437790 Change is 0.000000000000008
Root 7 : 12.722820669105100 Change is -0.000000000000012
Root 8 : 14.079072032854120 Change is -0.000000000000057
Root 9 : 14.079072032865180 Change is -0.000000000000063
Root 10 : 14.827338160724950 Change is -0.000000000000045
Root 11 : 15.836354638221480 Change is 0.000000000000399
Root 12 : 15.836354638232410 Change is -0.000000000000514
Root 13 : 15.884144344075640 Change is -0.000000000010205
Root 14 : 15.884144344087980 Change is -0.000000000007344
Root 15 : 17.250531954163010 Change is -0.000000150777226
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.113 Y2= 0.113 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= 2 X2= 1.441 Y2= 0.441 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= 1.002 Y2= 0.002 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= 1.007 Y2= 0.007 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= 1.002 Y2= 0.002 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= 1.027 Y2= 0.027 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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=-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=-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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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=-1.11D-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 1.9614 3.8472 0.3754
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 -0.4438 0.1970 0.0594
7 0.0000 0.0000 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 1.3229 0.5024 0.0000 2.0025 0.7769
12 0.5024 -1.3229 0.0000 2.0025 0.7769
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 -0.2808 0.0788 0.3591
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 0.1704 0.0290 0.0428
7 0.0000 0.0000 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 -0.5958 -0.2262 0.0000 0.4061 0.4652
12 -0.2262 0.5958 0.0000 0.4061 0.4652
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 0.5558 -1.4636 0.0000
12 -1.4636 -0.5558 0.0000
13 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000
15 0.2473 -1.3936 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 -1.3796 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 -0.8592 -0.8592 -0.4466 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.8371 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 -0.0902 -0.0902 -2.9228 0.0000 0.0000 0.0000
11 0.0000 0.0000 0.0000 0.0000 -1.4636 -0.5558
12 0.0000 0.0000 0.0000 0.0000 -0.5558 1.4636
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 -1.6775 -0.2976
<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 -519.9521 519.9521 0.0000 0.0000
12 519.9521 -519.9521 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 -0.5508 0.5508 0.3672
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 -0.0756 0.0756 0.0504
7 0.0000 0.0000 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 -0.7882 -0.1137 0.0000 0.9018 0.6012
12 -0.1137 -0.7882 0.0000 0.9018 0.6012
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 -2.1981 eV -564.05 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.74322
1B -> 2B 0.74322
1A <- 2A 0.23483
1B <- 2B -0.23483
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.03606243771
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 3.9831 eV 311.27 nm f=0.3754 <S**2>=0.000
1A -> 2A 0.84483
1B -> 2B 0.84483
1A <- 2A -0.46666
1B <- 2B -0.46666
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.4198 eV 118.99 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70165
1B -> 3B 0.70165
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.9706 eV 113.02 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70446
1B -> 4B 0.70446
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.0710 eV 102.71 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70708
1B -> 3B 0.70708
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.3007 eV 100.79 nm f=0.0594 <S**2>=0.000
1A -> 2A 0.12914
1A -> 4A 0.70461
1B -> 2B 0.12914
1B -> 4B 0.70461
1A <- 2A -0.11338
1B <- 2B -0.11338
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.7228 eV 97.45 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70261
1B -> 5B -0.70261
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.0791 eV 88.06 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70346
1B -> 6B -0.70567
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.0791 eV 88.06 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70346
1B -> 7B -0.70567
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.8273 eV 83.62 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70709
1B -> 5B -0.70709
Excited state symmetry could not be determined.
Excited State 11: 1.000-?Sym 15.8364 eV 78.29 nm f=0.7769 <S**2>=0.000
1A -> 6A 0.29343
1A -> 7A 0.64351
1B -> 6B 0.68494
1B -> 7B 0.17626
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.8364 eV 78.29 nm f=0.7769 <S**2>=0.000
1A -> 6A -0.64351
1A -> 7A 0.29343
1B -> 6B 0.17626
1B -> 7B -0.68494
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 15.8841 eV 78.06 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.65836
1A -> 9A 0.25855
1B -> 8B -0.70723
Excited state symmetry could not be determined.
Excited State 14: 3.000-?Sym 15.8841 eV 78.06 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.25855
1A -> 9A 0.65836
1B -> 9B -0.70723
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.2505 eV 71.87 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.66203
1A -> 9A -0.24847
1B -> 8B -0.70679
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:28:56 2021, MaxMem= 33554432 cpu: 9.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 43 5.007774
Leave Link 108 at Tue Jan 19 19:28:56 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 2.650000( 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 Jan 19 19:28:56 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:28:56 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.
Leave Link 302 at Tue Jan 19 19:28:56 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:28:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:28:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.961770461720283
Leave Link 401 at Tue Jan 19 19:28:57 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=8160564.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.952565155838500
DIIS: error= 4.33D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.952565155838500 IErMin= 1 ErrMin= 4.33D-04
ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-06 BMatP= 5.17D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.480 Goal= None Shift= 0.000
Gap= 1.480 Goal= None Shift= 0.000
RMSDP=3.66D-05 MaxDP=8.31D-04 OVMax= 1.58D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.952567756293981 Delta-E= -0.000002600455 Rises=F Damp=F
DIIS: error= 4.51D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.952567756293981 IErMin= 2 ErrMin= 4.51D-05
ErrMax= 4.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 5.17D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.624D-01 0.938D+00
Coeff: 0.624D-01 0.938D+00
Gap= 0.079 Goal= None Shift= 0.000
Gap= 0.079 Goal= None Shift= 0.000
RMSDP=3.01D-06 MaxDP=5.61D-05 DE=-2.60D-06 OVMax= 1.28D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.952572344457032 Delta-E= -0.000004588163 Rises=F Damp=F
DIIS: error= 3.16D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.952572344457032 IErMin= 1 ErrMin= 3.16D-05
ErrMax= 3.16D-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= 0.079 Goal= None Shift= 0.000
Gap= 0.079 Goal= None Shift= 0.000
RMSDP=3.01D-06 MaxDP=5.61D-05 DE=-4.59D-06 OVMax= 5.40D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.952572352149861 Delta-E= -0.000000007693 Rises=F Damp=F
DIIS: error= 1.28D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.952572352149861 IErMin= 2 ErrMin= 1.28D-06
ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-11 BMatP= 3.08D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.438D-01 0.104D+01
Coeff: -0.438D-01 0.104D+01
Gap= 0.079 Goal= None Shift= 0.000
Gap= 0.079 Goal= None Shift= 0.000
RMSDP=2.97D-07 MaxDP=6.34D-06 DE=-7.69D-09 OVMax= 3.27D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.952572352173212 Delta-E= -0.000000000023 Rises=F Damp=F
DIIS: error= 5.92D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.952572352173212 IErMin= 3 ErrMin= 5.92D-08
ErrMax= 5.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-14 BMatP= 8.31D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.151D-04-0.126D-01 0.101D+01
Coeff: -0.151D-04-0.126D-01 0.101D+01
Gap= 0.079 Goal= None Shift= 0.000
Gap= 0.079 Goal= None Shift= 0.000
RMSDP=3.96D-09 MaxDP=5.02D-08 DE=-2.34D-11 OVMax= 1.53D-07
SCF Done: E(UB3LYP) = -0.952572352173 A.U. after 5 cycles
NFock= 5 Conv=0.40D-08 -V/T= 2.2107
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.868112120496D-01 PE=-2.221180318049D+00 EE= 2.821072411507D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:28:58 2021, MaxMem= 33554432 cpu: 0.8
(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 0.12411805D+02
**** Warning!!: The smallest alpha delta epsilon is 0.78507778D-01
**** Warning!!: The largest beta MO coefficient is 0.12411805D+02
**** Warning!!: The smallest beta delta epsilon is 0.78507778D-01
Leave Link 801 at Tue Jan 19 19:28:58 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 11 was old state 14
New state 12 was old state 13
New state 13 was old state 11
New state 14 was old state 12
Excitation Energies [eV] at current iteration:
Root 1 : -2.148470010113881
Root 2 : 3.864051373085573
Root 3 : 10.356889779642910
Root 4 : 10.939148646185580
Root 5 : 12.033314995220230
Root 6 : 12.265393410197760
Root 7 : 12.682263471310330
Root 8 : 14.112100863067750
Root 9 : 14.112100863079990
Root 10 : 14.735249612852900
Root 11 : 15.781284498397550
Root 12 : 15.781284509454300
Root 13 : 15.852653255682500
Root 14 : 15.852653255696640
Root 15 : 17.152953132424310
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001127079379545
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001738630786942
Root 7 not converged, maximum delta is 0.001372922381305
Root 8 not converged, maximum delta is 0.032608171940819
Root 9 not converged, maximum delta is 0.032608171940645
Root 10 not converged, maximum delta is 0.001770104014521
Root 11 not converged, maximum delta is 0.255197218478652
Root 12 not converged, maximum delta is 0.255191345707110
Root 13 not converged, maximum delta is 0.053986229316499
Root 14 not converged, maximum delta is 0.053986229316849
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.148504901537760 Change is -0.000034891423878
Root 2 : 3.864020288568407 Change is -0.000031084517166
Root 3 : 10.356798869343350 Change is -0.000090910299563
Root 4 : 10.939015127679970 Change is -0.000133518505614
Root 5 : 12.033249189906770 Change is -0.000065805313468
Root 6 : 12.265091317402150 Change is -0.000302092795615
Root 7 : 12.681572477728320 Change is -0.000690993582007
Root 8 : 14.111999156693190 Change is -0.000101706374559
Root 9 : 14.111999156705880 Change is -0.000101706374106
Root 10 : 14.734608682027240 Change is -0.000640930825651
Root 11 : 15.781173529599960 Change is -0.000110968797587
Root 12 : 15.781173538975610 Change is -0.000110970478683
Root 13 : 15.852594554915460 Change is -0.000058700767039
Root 14 : 15.852594554930790 Change is -0.000058700765855
Root 15 : 17.152814455127240 Change is -0.000138677297069
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 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 0.029851265126989
Root 9 not converged, maximum delta is 0.029851265126997
Root 10 has converged.
Root 11 not converged, maximum delta is 0.004855570972922
Root 12 not converged, maximum delta is 0.004846669117392
Root 13 not converged, maximum delta is 0.408750353380961
Root 14 not converged, maximum delta is 0.408750353380848
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.148503527439057 Change is 0.000001374098702
Root 2 : 3.864020286631413 Change is -0.000000001936994
Root 3 : 10.356798795996310 Change is -0.000000073347040
Root 4 : 10.939014991815610 Change is -0.000000135864363
Root 5 : 12.033249185420420 Change is -0.000000004486347
Root 6 : 12.265090916569500 Change is -0.000000400832643
Root 7 : 12.681572138619540 Change is -0.000000339108782
Root 8 : 14.111999048254910 Change is -0.000000108438280
Root 9 : 14.111999048268320 Change is -0.000000108437564
Root 10 : 14.734608547006800 Change is -0.000000135020447
Root 11 : 15.781173381072530 Change is -0.000000148527426
Root 12 : 15.781173388306790 Change is -0.000000150668824
Root 13 : 15.852594488102250 Change is -0.000000066813216
Root 14 : 15.852594488106470 Change is -0.000000066824321
Root 15 : 17.152814362664460 Change is -0.000000092462781
Iteration 4 Dimension 82 NMult 80 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 0.284474841432100
Root 9 not converged, maximum delta is 0.284474841432017
Root 10 has converged.
Root 11 not converged, maximum delta is 0.057958461573052
Root 12 not converged, maximum delta is 0.057952872063193
Root 13 not converged, maximum delta is 0.358116492691656
Root 14 not converged, maximum delta is 0.358116492691571
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.148503527438675 Change is 0.000000000000383
Root 2 : 3.864020286631371 Change is -0.000000000000042
Root 3 : 10.356798795996250 Change is -0.000000000000056
Root 4 : 10.939014991815600 Change is -0.000000000000008
Root 5 : 12.033249185420440 Change is 0.000000000000027
Root 6 : 12.265090916569520 Change is 0.000000000000020
Root 7 : 12.681572138619540 Change is 0.000000000000000
Root 8 : 14.111999048258130 Change is 0.000000000003214
Root 9 : 14.111999048265680 Change is -0.000000000002640
Root 10 : 14.734608547006810 Change is 0.000000000000012
Root 11 : 15.781173380971970 Change is -0.000000000100568
Root 12 : 15.781173381203780 Change is -0.000000007103008
Root 13 : 15.852594488096680 Change is -0.000000000005562
Root 14 : 15.852594488111680 Change is 0.000000000005211
Root 15 : 17.152814291940150 Change is -0.000000070724308
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.129 Y2= 0.129 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= 1.469 Y2= 0.469 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= 1.002 Y2= 0.002 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= 1.007 Y2= 0.007 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= 1.002 Y2= 0.002 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= 1.027 Y2= 0.027 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 11 X2= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.9603 3.8429 0.3638
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 -0.4579 0.2096 0.0630
7 0.0000 0.0000 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 1.3740 0.3393 0.0000 2.0029 0.7779
14 0.3393 -1.3740 0.0000 2.0029 0.7779
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 -0.2718 0.0739 0.3468
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 0.1748 0.0306 0.0452
7 0.0000 0.0000 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 -0.6182 -0.1527 0.0000 0.4055 0.4641
14 -0.1527 0.6182 0.0000 0.4055 0.4641
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 0.3823 -1.5480 0.0000
14 -1.5480 -0.3823 0.0000
15 0.2529 -1.4289 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 -1.3611 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 -0.8495 -0.8495 -0.3928 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.8754 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 -0.1116 -0.1116 -2.9795 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 -1.5480 -0.3823
14 0.0000 0.0000 0.0000 0.0000 -0.3823 1.5480
15 0.0000 0.0000 0.0000 0.0000 -1.6972 -0.3003
<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 -371.4510 371.4510 0.0000 0.0000
14 371.4510 -371.4510 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 -0.5328 0.5328 0.3552
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 -0.0800 0.0800 0.0534
7 0.0000 0.0000 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 -0.8494 -0.0518 0.0000 0.9013 0.6008
14 -0.0518 -0.8494 0.0000 0.9013 0.6008
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 -2.1485 eV -577.07 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.74853
1B -> 2B 0.74853
1A <- 2A 0.25085
1B <- 2B -0.25085
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.03152840742
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 3.8640 eV 320.87 nm f=0.3638 <S**2>=0.000
1A -> 2A 0.85350
1B -> 2B 0.85350
1A <- 2A -0.48188
1B <- 2B -0.48188
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.3568 eV 119.71 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70115
1B -> 3B 0.70115
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.9390 eV 113.34 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70457
1B -> 4B 0.70457
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.0332 eV 103.03 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70712
1B -> 3B 0.70712
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.2651 eV 101.09 nm f=0.0630 <S**2>=0.000
1A -> 2A 0.12842
1A -> 4A 0.70481
1B -> 2B 0.12842
1B -> 4B 0.70481
1A <- 2A -0.11385
1B <- 2B -0.11385
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.6816 eV 97.77 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70207
1B -> 5B -0.70207
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.1120 eV 87.86 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.60029
1A -> 7A -0.37426
1B -> 6B 0.37607
1B -> 7B -0.59916
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.1120 eV 87.86 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.37426
1A -> 7A 0.60029
1B -> 6B -0.59916
1B -> 7B -0.37607
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.7346 eV 84.14 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70711
1B -> 5B -0.70711
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.7812 eV 78.56 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.67004
1A -> 9A -0.22658
1B -> 8B 0.37757
1B -> 9B -0.59811
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.7812 eV 78.56 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.22658
1A -> 9A 0.67004
1B -> 8B -0.59811
1B -> 9B -0.37757
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.8526 eV 78.21 nm f=0.7779 <S**2>=0.000
1A -> 6A 0.70717
1B -> 7B 0.70714
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 15.8526 eV 78.21 nm f=0.7779 <S**2>=0.000
1A -> 7A -0.70717
1B -> 6B -0.70714
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.1528 eV 72.28 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.41574
1A -> 9A -0.57200
1B -> 8B -0.45839
1B -> 9B -0.53842
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:29:08 2021, MaxMem= 33554432 cpu: 8.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 44 5.102261
Leave Link 108 at Tue Jan 19 19:29:08 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 2.700000( 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
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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 0.1959915587 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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 Jan 19 19:29:08 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:29:08 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:29:08 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.959615547970965
Leave Link 401 at Tue Jan 19 19:29:09 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=8160537.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.950000249706272
DIIS: error= 4.02D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.950000249706272 IErMin= 1 ErrMin= 4.02D-04
ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-06 BMatP= 4.51D-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= 1.457 Goal= None Shift= 0.000
Gap= 1.457 Goal= None Shift= 0.000
RMSDP=3.57D-05 MaxDP=8.00D-04 OVMax= 1.49D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.950002538530841 Delta-E= -0.000002288825 Rises=F Damp=F
DIIS: error= 4.30D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.950002538530841 IErMin= 2 ErrMin= 4.30D-05
ErrMax= 4.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 4.51D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.630D-01 0.937D+00
Coeff: 0.630D-01 0.937D+00
Gap= 0.075 Goal= None Shift= 0.000
Gap= 0.075 Goal= None Shift= 0.000
RMSDP=2.77D-06 MaxDP=5.30D-05 DE=-2.29D-06 OVMax= 1.21D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.950003399752431 Delta-E= -0.000000861222 Rises=F Damp=F
DIIS: error= 3.70D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.950003399752431 IErMin= 1 ErrMin= 3.70D-05
ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-08 BMatP= 4.57D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.075 Goal= None Shift= 0.000
Gap= 0.075 Goal= None Shift= 0.000
RMSDP=2.77D-06 MaxDP=5.30D-05 DE=-8.61D-07 OVMax= 6.13D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.950003410444199 Delta-E= -0.000000010692 Rises=F Damp=F
DIIS: error= 2.13D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.950003410444199 IErMin= 2 ErrMin= 2.13D-06
ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 4.57D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.432D-01 0.104D+01
Coeff: -0.432D-01 0.104D+01
Gap= 0.075 Goal= None Shift= 0.000
Gap= 0.075 Goal= None Shift= 0.000
RMSDP=5.79D-07 MaxDP=1.64D-05 DE=-1.07D-08 OVMax= 5.85D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.950003407440369 Delta-E= 0.000000003004 Rises=F Damp=F
DIIS: error= 1.51D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.950003410444199 IErMin= 2 ErrMin= 2.13D-06
ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 2.09D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.396D-01 0.904D+00 0.135D+00
Coeff: -0.396D-01 0.904D+00 0.135D+00
Gap= 0.075 Goal= None Shift= 0.000
Gap= 0.075 Goal= None Shift= 0.000
RMSDP=4.19D-07 MaxDP=8.68D-06 DE= 3.00D-09 OVMax= 5.36D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.950003410531563 Delta-E= -0.000000003091 Rises=F Damp=F
DIIS: error= 7.63D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.950003410531563 IErMin= 4 ErrMin= 7.63D-07
ErrMax= 7.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 2.09D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.331D-03-0.156D-02 0.465D-01 0.955D+00
Coeff: -0.331D-03-0.156D-02 0.465D-01 0.955D+00
Gap= 0.075 Goal= None Shift= 0.000
Gap= 0.075 Goal= None Shift= 0.000
RMSDP=2.07D-08 MaxDP=5.46D-07 DE=-3.09D-09 OVMax= 3.19D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.950003410539301 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 7.98D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.950003410539301 IErMin= 5 ErrMin= 7.98D-08
ErrMax= 7.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 1.00D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.119D-03-0.208D-02 0.241D-01 0.499D+00 0.480D+00
Coeff: -0.119D-03-0.208D-02 0.241D-01 0.499D+00 0.480D+00
Gap= 0.075 Goal= None Shift= 0.000
Gap= 0.075 Goal= None Shift= 0.000
RMSDP=7.78D-09 MaxDP=1.66D-07 DE=-7.74D-12 OVMax= 9.95D-07
SCF Done: E(UB3LYP) = -0.950003410539 A.U. after 7 cycles
NFock= 7 Conv=0.78D-08 -V/T= 2.2038
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.892023926556D-01 PE=-2.213583659527D+00 EE= 2.783862975953D-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 0.12399757D+02
**** Warning!!: The smallest alpha delta epsilon is 0.75365431D-01
**** Warning!!: The largest beta MO coefficient is 0.12399757D+02
**** Warning!!: The smallest beta delta epsilon is 0.75365431D-01
Leave Link 801 at Tue Jan 19 19:29:11 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.098447326453384
Root 2 : 3.748432113573816
Root 3 : 10.291714628631520
Root 4 : 10.909845879319780
Root 5 : 11.993756113703910
Root 6 : 12.232907532945060
Root 7 : 12.659063258248710
Root 8 : 14.144454920426680
Root 9 : 14.144454920440590
Root 10 : 14.660696934176040
Root 11 : 15.683505503287300
Root 12 : 15.683507474836660
Root 13 : 15.869822376230440
Root 14 : 15.869822376251670
Root 15 : 17.060014471538480
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001061794877116
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001662771472069
Root 7 not converged, maximum delta is 0.001091215236033
Root 8 not converged, maximum delta is 0.185199155924868
Root 9 not converged, maximum delta is 0.185199155924649
Root 10 not converged, maximum delta is 0.001409443140301
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.117161996362969
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.117187945137876
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.098477060882136 Change is -0.000029734428751
Root 2 : 3.748402650951042 Change is -0.000029462622774
Root 3 : 10.291623908422760 Change is -0.000090720208762
Root 4 : 10.909710841706580 Change is -0.000135037613193
Root 5 : 11.993692817974010 Change is -0.000063295729899
Root 6 : 12.232591972288740 Change is -0.000315560656324
Root 7 : 12.658560908120080 Change is -0.000502350128638
Root 8 : 14.144359807117510 Change is -0.000095113309175
Root 9 : 14.144359807130820 Change is -0.000095113309773
Root 10 : 14.660192098391160 Change is -0.000504835784883
Root 11 : 15.683357313427970 Change is -0.000150161408683
Root 12 : 15.683357346016240 Change is -0.000148157271063
Root 13 : 15.869746797278700 Change is -0.000075578951735
Root 14 : 15.869746797299790 Change is -0.000075578951880
Root 15 : 17.059874487530560 Change is -0.000139984007914
Iteration 3 Dimension 76 NMult 60 NNew 16
CISAX will form 16 AO SS matrices at one time.
NMat= 16 NSing= 16 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 0.174714496597992
Root 9 not converged, maximum delta is 0.174714496597985
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.078863325790654
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.078830813406818
Root 13 not converged, maximum delta is 0.115284388740924
Root 14 not converged, maximum delta is 0.115284388740487
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.098475169285396 Change is 0.000001891596739
Root 2 : 3.748402649356721 Change is -0.000000001594321
Root 3 : 10.291623850089380 Change is -0.000000058333376
Root 4 : 10.909710732197280 Change is -0.000000109509304
Root 5 : 11.993692813316270 Change is -0.000000004657749
Root 6 : 12.232591255783470 Change is -0.000000716505261
Root 7 : 12.658560727522540 Change is -0.000000180597538
Root 8 : 14.144359717267860 Change is -0.000000089849648
Root 9 : 14.144359717283530 Change is -0.000000089847286
Root 10 : 14.660191891293610 Change is -0.000000207097545
Root 11 : 15.683357117570860 Change is -0.000000228445378
Root 12 : 15.683357178584010 Change is -0.000000134843959
Root 13 : 15.869746775525150 Change is -0.000000021753556
Root 14 : 15.869746775544660 Change is -0.000000021755136
Root 15 : 17.059874332106690 Change is -0.000000155423875
Iteration 4 Dimension 82 NMult 76 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 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.378563263459446
Root 9 not converged, maximum delta is 0.378563263459543
Root 10 has converged.
Root 11 not converged, maximum delta is 0.079134550701433
Root 12 not converged, maximum delta is 0.079130932830318
Root 13 not converged, maximum delta is 0.113936920716434
Root 14 not converged, maximum delta is 0.113936920716081
Root 15 not converged, maximum delta is 0.001240618016838
Excitation Energies [eV] at current iteration:
Root 1 : -2.098475169286395 Change is -0.000000000000999
Root 2 : 3.748402649356656 Change is -0.000000000000066
Root 3 : 10.291623850089410 Change is 0.000000000000032
Root 4 : 10.909710732197230 Change is -0.000000000000051
Root 5 : 11.993692813316340 Change is 0.000000000000076
Root 6 : 12.232591255783450 Change is -0.000000000000027
Root 7 : 12.658560727522580 Change is 0.000000000000039
Root 8 : 14.144359717246050 Change is -0.000000000021803
Root 9 : 14.144359717252810 Change is -0.000000000030721
Root 10 : 14.660191891293720 Change is 0.000000000000106
Root 11 : 15.683357115633520 Change is -0.000000001937340
Root 12 : 15.683357115763940 Change is -0.000000062820076
Root 13 : 15.869746678970530 Change is -0.000000096554612
Root 14 : 15.869746678991550 Change is -0.000000096553105
Root 15 : 17.059873760671890 Change is -0.000000571434794
Iteration 5 Dimension 84 NMult 82 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 0.449694943078909
Root 9 not converged, maximum delta is 0.449694943079206
Root 10 has converged.
Root 11 not converged, maximum delta is 0.020008564071659
Root 12 not converged, maximum delta is 0.020008572022347
Root 13 not converged, maximum delta is 0.268298292232804
Root 14 not converged, maximum delta is 0.268298292232527
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.098475169284495 Change is 0.000000000001900
Root 2 : 3.748402649357182 Change is 0.000000000000526
Root 3 : 10.291623850089380 Change is -0.000000000000032
Root 4 : 10.909710732197240 Change is 0.000000000000008
Root 5 : 11.993692813316300 Change is -0.000000000000042
Root 6 : 12.232591255783470 Change is 0.000000000000021
Root 7 : 12.658560727522510 Change is -0.000000000000071
Root 8 : 14.144359717242580 Change is -0.000000000003474
Root 9 : 14.144359717255880 Change is 0.000000000003069
Root 10 : 14.660191891293670 Change is -0.000000000000048
Root 11 : 15.683357115626130 Change is -0.000000000007387
Root 12 : 15.683357115755830 Change is -0.000000000008109
Root 13 : 15.869746678973700 Change is 0.000000000003169
Root 14 : 15.869746678988320 Change is -0.000000000003233
Root 15 : 17.059873520862380 Change is -0.000000239809512
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.145 Y2= 0.145 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= 1.499 Y2= 0.499 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= 1.002 Y2= 0.002 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= 1.007 Y2= 0.007 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= 5 X2= 1.002 Y2= 0.002 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= 1.027 Y2= 0.027 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 11 X2= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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=-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= 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 1.9587 3.8364 0.3523
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 -0.4709 0.2217 0.0665
7 0.0000 0.0000 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 1.3354 -0.4687 0.0000 2.0029 0.7787
14 -0.4687 -1.3354 0.0000 2.0029 0.7787
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 -0.2630 0.0692 0.3347
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 0.1788 0.0320 0.0474
7 0.0000 0.0000 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 -0.6005 0.2108 0.0000 0.4051 0.4630
14 0.2108 0.6005 0.0000 0.4051 0.4630
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 -0.5377 -1.5320 0.0000
14 -1.5320 0.5377 0.0000
15 0.2561 -1.4645 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 -1.3419 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 -0.8390 -0.8390 -0.3334 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.9124 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 -0.1329 -0.1329 -3.0386 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 -1.5320 0.5377
14 0.0000 0.0000 0.0000 0.0000 0.5377 1.5320
15 0.0000 0.0000 0.0000 0.0000 -1.7178 -0.3004
<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
13 507.7808 -507.7808 0.0000 0.0000
14 -507.7808 507.7808 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 -0.5151 0.5151 0.3434
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 -0.0842 0.0842 0.0561
7 0.0000 0.0000 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 -0.8019 -0.0988 0.0000 0.9007 0.6005
14 -0.0988 -0.8019 0.0000 0.9007 0.6005
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 -2.0985 eV -590.83 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.75408
1B -> 2B -0.75408
1A <- 2A 0.26670
1B <- 2B 0.26670
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.02712095737
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 3.7484 eV 330.77 nm f=0.3523 <S**2>=0.000
1A -> 2A 0.86241
1B -> 2B -0.86241
1A <- 2A -0.49723
1B <- 2B 0.49723
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.2916 eV 120.47 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70090
1B -> 3B 0.70090
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.9097 eV 113.65 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70467
1B -> 4B -0.70467
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.9937 eV 103.37 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70714
1B -> 3B 0.70714
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.2326 eV 101.36 nm f=0.0665 <S**2>=0.000
1A -> 2A 0.12779
1A -> 4A 0.70499
1B -> 2B -0.12779
1B -> 4B -0.70499
1A <- 2A -0.11433
1B <- 2B 0.11433
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.6586 eV 97.94 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70176
1B -> 5B -0.70176
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.1444 eV 87.66 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.60350
1A -> 7A -0.36905
1B -> 6B -0.67475
1B -> 7B -0.21243
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.1444 eV 87.66 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.36905
1A -> 7A 0.60350
1B -> 6B 0.21243
1B -> 7B -0.67475
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.6602 eV 84.57 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70711
1B -> 5B -0.70711
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.6834 eV 79.05 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.31800
1A -> 9A -0.63181
1B -> 8B 0.10084
1B -> 9B 0.70010
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.6834 eV 79.05 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.63181
1A -> 9A 0.31800
1B -> 8B 0.70010
1B -> 9B -0.10084
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.8697 eV 78.13 nm f=0.7787 <S**2>=0.000
1A -> 6A 0.44664
1A -> 7A -0.54837
1B -> 6B 0.70685
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 15.8697 eV 78.13 nm f=0.7787 <S**2>=0.000
1A -> 6A -0.54837
1A -> 7A -0.44664
1B -> 7B -0.70685
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 17.0599 eV 72.68 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.52001
1A -> 9A -0.47917
1B -> 8B 0.64529
1B -> 9B -0.28917
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:29:20 2021, MaxMem= 33554432 cpu: 8.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 45 5.196747
Leave Link 108 at Tue Jan 19 19:29:20 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 2.750000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.750000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 132.6162249 132.6162249
Leave Link 202 at Tue Jan 19 19:29:21 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 0.1924280759 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:29:21 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 Jan 19 19:29:21 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:29:21 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:29:21 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.957586066168726
Leave Link 401 at Tue Jan 19 19:29:21 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=8160537.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.947571064418985
DIIS: error= 3.75D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.947571064418985 IErMin= 1 ErrMin= 3.75D-04
ErrMax= 3.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-06 BMatP= 3.93D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.436 Goal= None Shift= 0.000
Gap= 1.436 Goal= None Shift= 0.000
RMSDP=3.46D-05 MaxDP=7.69D-04 OVMax= 1.40D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.947573075753644 Delta-E= -0.000002011335 Rises=F Damp=F
DIIS: error= 4.09D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.947573075753644 IErMin= 2 ErrMin= 4.09D-05
ErrMax= 4.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 3.93D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.636D-01 0.936D+00
Coeff: 0.636D-01 0.936D+00
Gap= 0.072 Goal= None Shift= 0.000
Gap= 0.072 Goal= None Shift= 0.000
RMSDP=2.56D-06 MaxDP=5.17D-05 DE=-2.01D-06 OVMax= 1.15D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.947569905774651 Delta-E= 0.000003169979 Rises=F Damp=F
DIIS: error= 4.34D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.947569905774651 IErMin= 1 ErrMin= 4.34D-05
ErrMax= 4.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-08 BMatP= 6.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.072 Goal= None Shift= 0.000
Gap= 0.072 Goal= None Shift= 0.000
RMSDP=2.56D-06 MaxDP=5.17D-05 DE= 3.17D-06 OVMax= 7.58D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.947569920494960 Delta-E= -0.000000014720 Rises=F Damp=F
DIIS: error= 4.50D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.947569920494960 IErMin= 2 ErrMin= 4.50D-06
ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-10 BMatP= 6.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.400D-01 0.104D+01
Coeff: -0.400D-01 0.104D+01
Gap= 0.072 Goal= None Shift= 0.000
Gap= 0.072 Goal= None Shift= 0.000
RMSDP=1.07D-06 MaxDP=2.77D-05 DE=-1.47D-08 OVMax= 1.27D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.947569930034758 Delta-E= -0.000000009540 Rises=F Damp=F
DIIS: error= 1.44D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.947569930034758 IErMin= 2 ErrMin= 4.50D-06
ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-09 BMatP= 5.50D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.635D-01 0.150D+01-0.440D+00
Coeff: -0.635D-01 0.150D+01-0.440D+00
Gap= 0.072 Goal= None Shift= 0.000
Gap= 0.072 Goal= None Shift= 0.000
RMSDP=1.33D-06 MaxDP=2.79D-05 DE=-9.54D-09 OVMax= 1.71D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.947569919554192 Delta-E= 0.000000010481 Rises=F Damp=F
DIIS: error= 1.94D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.947569930034758 IErMin= 4 ErrMin= 1.94D-06
ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-11 BMatP= 5.50D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.815D-02 0.182D+00-0.134D+00 0.960D+00
Coeff: -0.815D-02 0.182D+00-0.134D+00 0.960D+00
Gap= 0.072 Goal= None Shift= 0.000
Gap= 0.072 Goal= None Shift= 0.000
RMSDP=1.89D-07 MaxDP=5.46D-06 DE= 1.05D-08 OVMax= 3.36D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.947569919146539 Delta-E= 0.000000000408 Rises=F Damp=F
DIIS: error= 5.13D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 3 EnMin=-0.947569930034758 IErMin= 4 ErrMin= 1.94D-06
ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-10 BMatP= 3.75D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.683D-03 0.557D-02-0.798D-01 0.935D+00 0.140D+00
Coeff: -0.683D-03 0.557D-02-0.798D-01 0.935D+00 0.140D+00
Gap= 0.072 Goal= None Shift= 0.000
Gap= 0.072 Goal= None Shift= 0.000
RMSDP=1.34D-07 MaxDP=2.94D-06 DE= 4.08D-10 OVMax= 1.83D-05
Cycle 8 Pass 1 IDiag 1:
E=-0.947569919490400 Delta-E= -0.000000000344 Rises=F Damp=F
DIIS: error= 2.22D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 3 EnMin=-0.947569930034758 IErMin= 6 ErrMin= 2.22D-08
ErrMax= 2.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 3.75D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.214D-03-0.574D-02-0.138D-02 0.368D-01 0.963D-02 0.960D+00
Coeff: 0.214D-03-0.574D-02-0.138D-02 0.368D-01 0.963D-02 0.960D+00
Gap= 0.072 Goal= None Shift= 0.000
Gap= 0.072 Goal= None Shift= 0.000
RMSDP=1.00D-09 MaxDP=2.74D-08 DE=-3.44D-10 OVMax= 8.86D-08
SCF Done: E(UB3LYP) = -0.947569919490 A.U. after 8 cycles
NFock= 8 Conv=0.10D-08 -V/T= 2.1970
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.916274318655D-01 PE=-2.206422732797D+00 EE= 2.747973055903D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:29:23 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 0.12385024D+02
**** Warning!!: The smallest alpha delta epsilon is 0.72398005D-01
**** Warning!!: The largest beta MO coefficient is 0.12385024D+02
**** Warning!!: The smallest beta delta epsilon is 0.72398005D-01
Leave Link 801 at Tue Jan 19 19:29:23 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.048222582246613
Root 2 : 3.636163284684500
Root 3 : 10.225055525455540
Root 4 : 10.882544960897110
Root 5 : 11.951893201622040
Root 6 : 12.203116312449560
Root 7 : 12.653695957093500
Root 8 : 14.175975681161230
Root 9 : 14.175975681175980
Root 10 : 14.605549234606700
Root 11 : 15.590661775507560
Root 12 : 15.590661785633820
Root 13 : 15.887514156186730
Root 14 : 15.887514156205800
Root 15 : 16.971742903839980
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.001517505794681
Root 7 not converged, maximum delta is 0.001006553522766
Root 8 not converged, maximum delta is 0.242077609914307
Root 9 not converged, maximum delta is 0.242077609914172
Root 10 not converged, maximum delta is 0.001151941648146
Root 11 not converged, maximum delta is 0.219378526477916
Root 12 not converged, maximum delta is 0.219378230379522
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.048245624277930 Change is -0.000023042031317
Root 2 : 3.636136195104787 Change is -0.000027089579713
Root 3 : 10.224957622858680 Change is -0.000097902596861
Root 4 : 10.882406581848340 Change is -0.000138379048776
Root 5 : 11.951818060135150 Change is -0.000075141486891
Root 6 : 12.202807128758920 Change is -0.000309183690638
Root 7 : 12.653276901156370 Change is -0.000419055937127
Root 8 : 14.175874397733020 Change is -0.000101283428207
Root 9 : 14.175874397744090 Change is -0.000101283431887
Root 10 : 14.605112765591760 Change is -0.000436469014936
Root 11 : 15.590555689514880 Change is -0.000106085992678
Root 12 : 15.590555692816390 Change is -0.000106092817436
Root 13 : 15.887454428233340 Change is -0.000059727953391
Root 14 : 15.887454428252300 Change is -0.000059727953500
Root 15 : 16.971619696334500 Change is -0.000123207505490
Iteration 3 Dimension 74 NMult 60 NNew 14
CISAX will form 14 AO SS matrices at one time.
NMat= 14 NSing= 14 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 0.497675497339483
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.497675497339444
Root 10 has converged.
Root 11 not converged, maximum delta is 0.134455262371082
Root 12 not converged, maximum delta is 0.134457527492707
Root 13 not converged, maximum delta is 0.251455639933166
Root 14 not converged, maximum delta is 0.251455639933048
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.048245624277810 Change is 0.000000000000120
Root 2 : 3.636136193021597 Change is -0.000000002083190
Root 3 : 10.224957597508520 Change is -0.000000025350159
Root 4 : 10.882406581850270 Change is 0.000000000001933
Root 5 : 11.951818054029960 Change is -0.000000006105191
Root 6 : 12.202806905476660 Change is -0.000000223282258
Root 7 : 12.653276814859060 Change is -0.000000086297317
Root 8 : 14.175874308402090 Change is -0.000000089342000
Root 9 : 14.175874308409810 Change is -0.000000089323212
Root 10 : 14.605112672948470 Change is -0.000000092643296
Root 11 : 15.590555512173350 Change is -0.000000177341535
Root 12 : 15.590555513150200 Change is -0.000000179666183
Root 13 : 15.887454428135640 Change is -0.000000000097695
Root 14 : 15.887454428148800 Change is -0.000000000103493
Root 15 : 16.971619692023130 Change is -0.000000004311364
Iteration 4 Dimension 80 NMult 74 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 has converged.
Root 6 has converged.
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.457380100562222
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.457380100562317
Root 10 has converged.
Root 11 not converged, maximum delta is 0.132313340818963
Root 12 not converged, maximum delta is 0.132311036444027
Root 13 not converged, maximum delta is 0.325278538792436
Root 14 not converged, maximum delta is 0.325278538792261
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.048245624278171 Change is -0.000000000000361
Root 2 : 3.636136193021799 Change is 0.000000000000203
Root 3 : 10.224957597508380 Change is -0.000000000000145
Root 4 : 10.882406581848380 Change is -0.000000000001888
Root 5 : 11.951818054030030 Change is 0.000000000000069
Root 6 : 12.202806905476630 Change is -0.000000000000033
Root 7 : 12.653276814859030 Change is -0.000000000000032
Root 8 : 14.175874308395050 Change is -0.000000000014764
Root 9 : 14.175874308404910 Change is 0.000000000002819
Root 10 : 14.605112672948500 Change is 0.000000000000033
Root 11 : 15.590555512074940 Change is -0.000000000098408
Root 12 : 15.590555512248040 Change is -0.000000000902161
Root 13 : 15.887454385855230 Change is -0.000000042280410
Root 14 : 15.887454385873510 Change is -0.000000042275296
Root 15 : 16.971619631554960 Change is -0.000000060468170
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.162 Y2= 0.162 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= 1.531 Y2= 0.531 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= 1.002 Y2= 0.002 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= 1.008 Y2= 0.008 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= 1.002 Y2= 0.002 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= 1.027 Y2= 0.027 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 11 X2= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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= 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 1.9565 3.8278 0.3410
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 -0.4830 0.2333 0.0698
7 0.0000 0.0000 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 1.4140 -0.0567 0.0000 2.0025 0.7795
14 -0.0567 -1.4140 0.0000 2.0025 0.7795
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 -0.2544 0.0647 0.3228
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 0.1825 0.0333 0.0495
7 0.0000 0.0000 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 -0.6357 0.0255 0.0000 0.4047 0.4621
14 0.0255 0.6357 0.0000 0.4047 0.4621
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 -0.0663 -1.6517 0.0000
14 -1.6517 0.0663 0.0000
15 0.2620 -1.4994 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 -1.3219 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 -0.8280 -0.8280 -0.2694 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.9482 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 -0.1536 -0.1536 -3.0996 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 -1.6517 0.0663
14 0.0000 0.0000 0.0000 0.0000 0.0663 1.6517
15 0.0000 0.0000 0.0000 0.0000 -1.7383 -0.3038
<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 66.2754 -66.2754 0.0000 0.0000
14 -66.2754 66.2754 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 -0.4977 0.4977 0.3318
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 -0.0881 0.0881 0.0588
7 0.0000 0.0000 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 -0.8988 -0.0014 0.0000 0.9002 0.6002
14 -0.0014 -0.8988 0.0000 0.9002 0.6002
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 -2.0482 eV -605.32 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.75986
1B -> 2B 0.75986
1A <- 2A 0.28243
1B <- 2B -0.28243
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.02284156443
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 3.6361 eV 340.98 nm f=0.3410 <S**2>=0.000
1A -> 2A 0.87157
1B -> 2B 0.87157
1A <- 2A -0.51272
1B <- 2B -0.51272
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.2250 eV 121.26 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70091
1B -> 3B 0.70091
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.8824 eV 113.93 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70476
1B -> 4B 0.70476
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.9518 eV 103.74 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70716
1B -> 3B 0.70716
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.2028 eV 101.60 nm f=0.0698 <S**2>=0.000
1A -> 2A 0.12723
1A -> 4A 0.70516
1B -> 2B 0.12723
1B -> 4B 0.70516
1A <- 2A -0.11481
1B <- 2B -0.11481
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.6533 eV 97.99 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70170
1B -> 5B -0.70170
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.1759 eV 87.46 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.69553
1A -> 7A 0.12900
1B -> 6B 0.61683
1B -> 7B -0.34630
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.1759 eV 87.46 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.12900
1A -> 7A 0.69553
1B -> 6B -0.34630
1B -> 7B -0.61683
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.6051 eV 84.89 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70710
1B -> 5B -0.70710
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.5906 eV 79.53 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.49027
1A -> 9A 0.50985
1B -> 8B 0.10321
1B -> 9B -0.69976
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.5906 eV 79.53 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.50985
1A -> 9A 0.49027
1B -> 8B -0.69976
1B -> 9B -0.10321
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.8875 eV 78.04 nm f=0.7795 <S**2>=0.000
1A -> 6A 0.61871
1A -> 7A 0.34262
1B -> 6B -0.47525
1B -> 7B 0.52376
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 15.8875 eV 78.04 nm f=0.7795 <S**2>=0.000
1A -> 6A 0.34262
1A -> 7A -0.61871
1B -> 6B -0.52376
1B -> 7B -0.47525
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.9716 eV 73.05 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.65732
1A -> 9A -0.26067
1B -> 8B 0.38390
1B -> 9B -0.59384
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:29:32 2021, MaxMem= 33554432 cpu: 7.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 46 5.291233
Leave Link 108 at Tue Jan 19 19:29:32 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 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 Jan 19 19:29:32 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 0.1889918602 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:29:32 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= 1.74D-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 Jan 19 19:29:32 2021, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:29:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:29:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.955675013942695
Leave Link 401 at Tue Jan 19 19:29:33 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=8160537.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.945269903817546
DIIS: error= 3.53D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.945269903817546 IErMin= 1 ErrMin= 3.53D-04
ErrMax= 3.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 3.43D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.417 Goal= None Shift= 0.000
Gap= 1.417 Goal= None Shift= 0.000
RMSDP=3.34D-05 MaxDP=7.36D-04 OVMax= 1.31D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.945271671976095 Delta-E= -0.000001768159 Rises=F Damp=F
DIIS: error= 3.89D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.945271671976095 IErMin= 2 ErrMin= 3.89D-05
ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 3.43D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.647D-01 0.935D+00
Coeff: 0.647D-01 0.935D+00
Gap= 0.070 Goal= None Shift= 0.000
Gap= 0.070 Goal= None Shift= 0.000
RMSDP=2.37D-06 MaxDP=4.73D-05 DE=-1.77D-06 OVMax= 1.09D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.945265308243548 Delta-E= 0.000006363733 Rises=F Damp=F
DIIS: error= 4.88D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.945265308243548 IErMin= 1 ErrMin= 4.88D-05
ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-08 BMatP= 9.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.070 Goal= None Shift= 0.000
Gap= 0.070 Goal= None Shift= 0.000
RMSDP=2.37D-06 MaxDP=4.73D-05 DE= 6.36D-06 OVMax= 6.66D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.945265325355511 Delta-E= -0.000000017112 Rises=F Damp=F
DIIS: error= 1.77D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.945265325355511 IErMin= 2 ErrMin= 1.77D-06
ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 9.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.414D-01 0.104D+01
Coeff: -0.414D-01 0.104D+01
Gap= 0.070 Goal= None Shift= 0.000
Gap= 0.070 Goal= None Shift= 0.000
RMSDP=4.39D-07 MaxDP=6.57D-06 DE=-1.71D-08 OVMax= 3.90D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.945265325401519 Delta-E= -0.000000000046 Rises=F Damp=F
DIIS: error= 8.14D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.945265325401519 IErMin= 3 ErrMin= 8.14D-08
ErrMax= 8.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-13 BMatP= 2.02D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.998D-05-0.570D-02 0.101D+01
Coeff: -0.998D-05-0.570D-02 0.101D+01
Gap= 0.070 Goal= None Shift= 0.000
Gap= 0.070 Goal= None Shift= 0.000
RMSDP=7.00D-09 MaxDP=1.47D-07 DE=-4.60D-11 OVMax= 3.64D-07
SCF Done: E(UB3LYP) = -0.945265325402 A.U. after 5 cycles
NFock= 5 Conv=0.70D-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= 7.940740813820D-01 PE=-2.199666592053D+00 EE= 2.713353250591D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:29:34 2021, MaxMem= 33554432 cpu: 0.8
(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 0.12369010D+02
**** Warning!!: The smallest alpha delta epsilon is 0.69594965D-01
**** Warning!!: The largest beta MO coefficient is 0.12369010D+02
**** Warning!!: The smallest beta delta epsilon is 0.69594965D-01
Leave Link 801 at Tue Jan 19 19:29:34 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.997983313583341
Root 2 : 3.527133345934582
Root 3 : 10.157593225404240
Root 4 : 10.857012745087280
Root 5 : 11.907367601907250
Root 6 : 12.175733774814680
Root 7 : 12.665283831814630
Root 8 : 14.206432451125280
Root 9 : 14.206432451137010
Root 10 : 14.570383262774710
Root 11 : 15.502764307140220
Root 12 : 15.502764419775730
Root 13 : 15.905464214842620
Root 14 : 15.905464214854600
Root 15 : 16.888120831590580
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.001473495270217
Root 7 not converged, maximum delta is 0.001135428454527
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001047721175604
Root 11 not converged, maximum delta is 0.118660481747566
Root 12 not converged, maximum delta is 0.118645419407715
Root 13 not converged, maximum delta is 0.403606277402958
Root 14 not converged, maximum delta is 0.403606277402707
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.998001157683041 Change is -0.000017844099700
Root 2 : 3.527107819027969 Change is -0.000025526906612
Root 3 : 10.157505581047820 Change is -0.000087644356419
Root 4 : 10.856860635773880 Change is -0.000152109313402
Root 5 : 11.907278345586600 Change is -0.000089256320649
Root 6 : 12.175428431113330 Change is -0.000305343701344
Root 7 : 12.664933920624660 Change is -0.000349911189971
Root 8 : 14.206302085878550 Change is -0.000130365246727
Root 9 : 14.206302085890240 Change is -0.000130365246773
Root 10 : 14.569965699842200 Change is -0.000417562932508
Root 11 : 15.502657788781850 Change is -0.000106518358371
Root 12 : 15.502658020084720 Change is -0.000106399691009
Root 13 : 15.905393483510050 Change is -0.000070731332575
Root 14 : 15.905393483514790 Change is -0.000070731339810
Root 15 : 16.887993357070190 Change is -0.000127474520397
Iteration 3 Dimension 74 NMult 60 NNew 14
CISAX will form 14 AO SS matrices at one time.
NMat= 14 NSing= 14 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 0.208637165670003
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.208637165674540
Root 10 has converged.
Root 11 not converged, maximum delta is 0.509625623306906
Root 12 not converged, maximum delta is 0.509643755972143
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.340607244276558
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.340607244278321
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.998001157683412 Change is -0.000000000000370
Root 2 : 3.527107817060294 Change is -0.000000001967675
Root 3 : 10.157505555930960 Change is -0.000000025116855
Root 4 : 10.856860635773890 Change is 0.000000000000015
Root 5 : 11.907278340451720 Change is -0.000000005134883
Root 6 : 12.175428219413510 Change is -0.000000211699824
Root 7 : 12.664933868225870 Change is -0.000000052398788
Root 8 : 14.206301980965460 Change is -0.000000104924781
Root 9 : 14.206301980968700 Change is -0.000000104909851
Root 10 : 14.569965630841170 Change is -0.000000069001032
Root 11 : 15.502657654142930 Change is -0.000000134638919
Root 12 : 15.502657687726340 Change is -0.000000332358375
Root 13 : 15.905393341047740 Change is -0.000000142467050
Root 14 : 15.905393341064450 Change is -0.000000142445594
Root 15 : 16.887993294894010 Change is -0.000000062176180
Iteration 4 Dimension 80 NMult 74 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 has converged.
Root 6 has converged.
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.097850198432455
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.097850198427668
Root 10 has converged.
Root 11 not converged, maximum delta is 0.104210763583397
Root 12 not converged, maximum delta is 0.104205507869369
Root 13 not converged, maximum delta is 0.189243890183559
Root 14 not converged, maximum delta is 0.189243890183077
Root 15 not converged, maximum delta is 0.001313984377161
Excitation Energies [eV] at current iteration:
Root 1 : -1.998001157683185 Change is 0.000000000000226
Root 2 : 3.527107817059991 Change is -0.000000000000303
Root 3 : 10.157505555930860 Change is -0.000000000000097
Root 4 : 10.856860635773860 Change is -0.000000000000030
Root 5 : 11.907278340451720 Change is 0.000000000000000
Root 6 : 12.175428219413510 Change is 0.000000000000000
Root 7 : 12.664933868225860 Change is -0.000000000000006
Root 8 : 14.206301927714870 Change is -0.000000053253835
Root 9 : 14.206301927725640 Change is -0.000000053239821
Root 10 : 14.569965630841130 Change is -0.000000000000039
Root 11 : 15.502657653456560 Change is -0.000000000686372
Root 12 : 15.502657654127190 Change is -0.000000033599156
Root 13 : 15.905393340652800 Change is -0.000000000394939
Root 14 : 15.905393340662960 Change is -0.000000000401491
Root 15 : 16.887993166883660 Change is -0.000000128010346
Iteration 5 Dimension 83 NMult 80 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 0.004817316606562
Root 9 not converged, maximum delta is 0.004817316606401
Root 10 has converged.
Root 11 not converged, maximum delta is 0.196069544904765
Root 12 not converged, maximum delta is 0.196069606332755
Root 13 not converged, maximum delta is 0.460216559695003
Root 14 not converged, maximum delta is 0.460216559694944
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.998001157683082 Change is 0.000000000000103
Root 2 : 3.527107817060224 Change is 0.000000000000233
Root 3 : 10.157505555930950 Change is 0.000000000000080
Root 4 : 10.856860635773880 Change is 0.000000000000023
Root 5 : 11.907278340451750 Change is 0.000000000000033
Root 6 : 12.175428219413560 Change is 0.000000000000054
Root 7 : 12.664933868225890 Change is 0.000000000000032
Root 8 : 14.206301927714360 Change is -0.000000000000505
Root 9 : 14.206301927725960 Change is 0.000000000000323
Root 10 : 14.569965630841200 Change is 0.000000000000079
Root 11 : 15.502657653447650 Change is -0.000000000008903
Root 12 : 15.502657653447780 Change is -0.000000000679406
Root 13 : 15.905393340655360 Change is 0.000000000002559
Root 14 : 15.905393340658500 Change is -0.000000000004462
Root 15 : 16.887993027070470 Change is -0.000000139813194
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.180 Y2= 0.180 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= 1.563 Y2= 0.563 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= 1.002 Y2= 0.002 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= 1.008 Y2= 0.008 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= 1.002 Y2= 0.002 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= 1.028 Y2= 0.028 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 12 X2= 1.001 Y2= 0.001 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= 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 1.9538 3.8172 0.3299
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 -0.4943 0.2443 0.0729
7 0.0000 0.0000 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 -0.9407 -1.0568 0.0000 2.0018 0.7800
14 1.0568 -0.9407 0.0000 2.0018 0.7800
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 -0.2459 0.0605 0.3111
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 0.1857 0.0345 0.0514
7 0.0000 0.0000 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 0.4228 0.4750 0.0000 0.4044 0.4613
14 -0.4750 0.4228 0.0000 0.4044 0.4613
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 -1.2568 1.1186 0.0000
14 -1.1186 -1.2568 0.0000
15 0.2711 -1.5336 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 -1.3013 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 -0.8165 -0.8165 -0.2024 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.9828 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 -0.1733 -0.1733 -3.1620 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 1.1186 1.2568
14 0.0000 0.0000 0.0000 0.0000 -1.2568 1.1186
15 0.0000 0.0000 0.0000 0.0000 -1.7587 -0.3109
<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 -836.0171 836.0172 0.0000 0.0000
14 836.0172 -836.0171 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 -0.4805 0.4805 0.3203
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 -0.0918 0.0918 0.0612
7 0.0000 0.0000 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 -0.3977 -0.5020 0.0000 0.8998 0.5999
14 -0.5020 -0.3977 0.0000 0.8998 0.5999
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 -1.9980 eV -620.54 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.76588
1B -> 2B 0.76588
1A <- 2A 0.29804
1B <- 2B -0.29804
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.01869052009
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 3.5271 eV 351.52 nm f=0.3299 <S**2>=0.000
1A -> 2A 0.88099
1B -> 2B 0.88099
1A <- 2A -0.52835
1B <- 2B -0.52835
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.1575 eV 122.06 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70116
1B -> 3B 0.70116
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.8569 eV 114.20 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70485
1B -> 4B 0.70485
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.9073 eV 104.12 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70717
1B -> 3B 0.70717
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.1754 eV 101.83 nm f=0.0729 <S**2>=0.000
1A -> 2A 0.12675
1A -> 4A 0.70531
1B -> 2B 0.12675
1B -> 4B 0.70531
1A <- 2A -0.11530
1B <- 2B -0.11530
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.6649 eV 97.90 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70189
1B -> 5B -0.70189
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.2063 eV 87.27 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70610
1B -> 6B 0.10706
1B -> 7B -0.69924
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2063 eV 87.27 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70610
1B -> 6B -0.69924
1B -> 7B -0.10706
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.5700 eV 85.10 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70709
1B -> 5B -0.70709
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.5027 eV 79.98 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.48794
1A -> 9A 0.51209
1B -> 8B -0.19544
1B -> 9B 0.67980
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.5027 eV 79.98 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.51209
1A -> 9A 0.48794
1B -> 8B -0.67980
1B -> 9B -0.19544
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9054 eV 77.95 nm f=0.7800 <S**2>=0.000
1A -> 6A -0.60149
1A -> 7A -0.37200
1B -> 6B -0.31546
1B -> 7B -0.63298
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 15.9054 eV 77.95 nm f=0.7800 <S**2>=0.000
1A -> 6A 0.37200
1A -> 7A -0.60149
1B -> 6B -0.63298
1B -> 7B 0.31546
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.8880 eV 73.42 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.69110
1A -> 9A -0.14968
1B -> 8B -0.47831
1B -> 9B -0.52081
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:29:43 2021, MaxMem= 33554432 cpu: 8.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 47 5.385719
Leave Link 108 at Tue Jan 19 19:29:43 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 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:29:43 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= 1.75D-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 Jan 19 19:29:43 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:29:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:29:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.953876595793455
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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=8160509.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.943089431969933
DIIS: error= 3.34D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.943089431969933 IErMin= 1 ErrMin= 3.34D-04
ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 2.99D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.399 Goal= None Shift= 0.000
Gap= 1.399 Goal= None Shift= 0.000
RMSDP=3.21D-05 MaxDP=7.02D-04 OVMax= 1.24D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.943090991067187 Delta-E= -0.000001559097 Rises=F Damp=F
DIIS: error= 3.70D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.943090991067187 IErMin= 2 ErrMin= 3.70D-05
ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 2.99D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.665D-01 0.934D+00
Coeff: 0.665D-01 0.934D+00
Gap= 0.067 Goal= None Shift= 0.000
Gap= 0.067 Goal= None Shift= 0.000
RMSDP=2.19D-06 MaxDP=4.74D-05 DE=-1.56D-06 OVMax= 1.05D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.943083272677150 Delta-E= 0.000007718390 Rises=F Damp=F
DIIS: error= 5.71D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.943083272677150 IErMin= 1 ErrMin= 5.71D-05
ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 1.51D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.067 Goal= None Shift= 0.000
Gap= 0.067 Goal= None Shift= 0.000
RMSDP=2.19D-06 MaxDP=4.74D-05 DE= 7.72D-06 OVMax= 1.24D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.943083284236638 Delta-E= -0.000000011559 Rises=F Damp=F
DIIS: error= 2.77D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.943083284236638 IErMin= 2 ErrMin= 2.77D-05
ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 1.51D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.670D-01 0.933D+00
Coeff: 0.670D-01 0.933D+00
Gap= 0.067 Goal= None Shift= 0.000
Gap= 0.067 Goal= None Shift= 0.000
RMSDP=6.02D-06 MaxDP=1.27D-04 DE=-1.16D-08 OVMax= 7.67D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.943082747940857 Delta-E= 0.000000536296 Rises=F Damp=F
DIIS: error= 2.01D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.943083284236638 IErMin= 2 ErrMin= 2.77D-05
ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-07 BMatP= 1.42D-08
IDIUse=3 WtCom= 4.14D-01 WtEn= 5.86D-01
Coeff-Com: -0.328D-01 0.907D+00 0.125D+00
Coeff-En: 0.000D+00 0.927D+00 0.727D-01
Coeff: -0.136D-01 0.919D+00 0.945D-01
Gap= 0.067 Goal= None Shift= 0.000
Gap= 0.067 Goal= None Shift= 0.000
RMSDP=3.95D-06 MaxDP=8.04D-05 DE= 5.36D-07 OVMax= 5.04D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.943083259748294 Delta-E= -0.000000511807 Rises=F Damp=F
DIIS: error= 5.08D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.943083284236638 IErMin= 2 ErrMin= 2.77D-05
ErrMax= 5.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-08 BMatP= 1.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.947D-03-0.221D-01-0.349D+00 0.137D+01
Coeff: 0.947D-03-0.221D-01-0.349D+00 0.137D+01
Gap= 0.067 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV.
Gap= 0.067 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV.
RMSDP=1.33D-06 MaxDP=2.72D-05 DE=-5.12D-07 OVMax= 1.71D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.943083294616724 Delta-E= -0.000000034868 Rises=F Damp=F
DIIS: error= 7.52D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.943083294616724 IErMin= 5 ErrMin= 7.52D-08
ErrMax= 7.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 1.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.752D-03-0.177D-01-0.276D+00 0.108D+01 0.210D+00
Coeff: 0.752D-03-0.177D-01-0.276D+00 0.108D+01 0.210D+00
Gap= 0.067 Goal= None Shift= 0.000
Gap= 0.067 Goal= None Shift= 0.000
RMSDP=3.62D-09 MaxDP=7.46D-08 DE=-3.49D-08 OVMax= 4.63D-07
SCF Done: E(UB3LYP) = -0.943083294617 A.U. after 7 cycles
NFock= 7 Conv=0.36D-08 -V/T= 2.1840
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.965314190594D-01 PE=-2.193286301392D+00 EE= 2.679953741758D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:29:45 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 0.12352875D+02
**** Warning!!: The smallest alpha delta epsilon is 0.66946427D-01
**** Warning!!: The largest beta MO coefficient is 0.12352875D+02
**** Warning!!: The smallest beta delta epsilon is 0.66946427D-01
Leave Link 801 at Tue Jan 19 19:29:45 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 11 was old state 12
New state 12 was old state 11
Excitation Energies [eV] at current iteration:
Root 1 : -1.947894431222391
Root 2 : 3.421255845108318
Root 3 : 10.090077844614360
Root 4 : 10.833027839479760
Root 5 : 11.860072254752300
Root 6 : 12.150482239693540
Root 7 : 12.693029958120650
Root 8 : 14.235537397426040
Root 9 : 14.235537397437660
Root 10 : 14.555274077908220
Root 11 : 15.419681690928990
Root 12 : 15.419681693396160
Root 13 : 15.923338252400180
Root 14 : 15.923338252416310
Root 15 : 16.809096624427510
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.001024218695229
Root 6 not converged, maximum delta is 0.001422349688100
Root 7 not converged, maximum delta is 0.001316548608512
Root 8 not converged, maximum delta is 0.253420710101370
Root 9 not converged, maximum delta is 0.253420710101174
Root 10 not converged, maximum delta is 0.001167840823037
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.203007833076632
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.203007264478195
Root 13 not converged, maximum delta is 0.405292582729488
Root 14 not converged, maximum delta is 0.405292582729285
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.947908902606680 Change is -0.000014471384289
Root 2 : 3.421210318153889 Change is -0.000045526954430
Root 3 : 10.089999569275090 Change is -0.000078275339273
Root 4 : 10.832858781948430 Change is -0.000169057531329
Root 5 : 11.859941040955860 Change is -0.000131213796439
Root 6 : 12.150185005164200 Change is -0.000297234529340
Root 7 : 12.692517644653410 Change is -0.000512313467241
Root 8 : 14.235442909034580 Change is -0.000094488391463
Root 9 : 14.235442909044460 Change is -0.000094488393197
Root 10 : 14.554856608999980 Change is -0.000417468908242
Root 11 : 15.419577324132950 Change is -0.000104369263209
Root 12 : 15.419577324797800 Change is -0.000104366131190
Root 13 : 15.923275927962520 Change is -0.000062324437662
Root 14 : 15.923275927967910 Change is -0.000062324448398
Root 15 : 16.808959660913840 Change is -0.000136963513664
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 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 0.130326918022759
Root 9 not converged, maximum delta is 0.130326918021008
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.010323255671067
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.010323920530908
Root 13 not converged, maximum delta is 0.147094403227063
Root 14 not converged, maximum delta is 0.147094403227803
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.947908902602734 Change is 0.000000000003946
Root 2 : 3.421210315271276 Change is -0.000000002882613
Root 3 : 10.089999518493400 Change is -0.000000050781683
Root 4 : 10.832858781948500 Change is 0.000000000000076
Root 5 : 11.859941012829930 Change is -0.000000028125935
Root 6 : 12.150184826738370 Change is -0.000000178425828
Root 7 : 12.692517448567270 Change is -0.000000196086143
Root 8 : 14.235442822387540 Change is -0.000000086647036
Root 9 : 14.235442822436430 Change is -0.000000086608031
Root 10 : 14.554856540723940 Change is -0.000000068276045
Root 11 : 15.419576551364800 Change is -0.000000773433008
Root 12 : 15.419576552064270 Change is -0.000000772068671
Root 13 : 15.923275885666770 Change is -0.000000042295754
Root 14 : 15.923275885677930 Change is -0.000000042289984
Root 15 : 16.808959645924780 Change is -0.000000014989059
Iteration 4 Dimension 82 NMult 80 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.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.029122982869478
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.029122982840654
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.045004388438589
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.045003719721490
Root 13 not converged, maximum delta is 0.084127189724140
Root 14 not converged, maximum delta is 0.084127189744075
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.947908902603303 Change is -0.000000000000570
Root 2 : 3.421210315271132 Change is -0.000000000000144
Root 3 : 10.089999518493360 Change is -0.000000000000041
Root 4 : 10.832858781948470 Change is -0.000000000000030
Root 5 : 11.859941012829980 Change is 0.000000000000056
Root 6 : 12.150184826738390 Change is 0.000000000000021
Root 7 : 12.692517448567200 Change is -0.000000000000065
Root 8 : 14.235442822374900 Change is -0.000000000061530
Root 9 : 14.235442822385840 Change is -0.000000000001701
Root 10 : 14.554856540723920 Change is -0.000000000000015
Root 11 : 15.419576551340410 Change is -0.000000000723864
Root 12 : 15.419576551364860 Change is 0.000000000000063
Root 13 : 15.923275885658230 Change is -0.000000000008535
Root 14 : 15.923275885679380 Change is 0.000000000001447
Root 15 : 16.808959311701580 Change is -0.000000334223206
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.199 Y2= 0.199 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= 1.597 Y2= 0.597 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= 1.002 Y2= 0.002 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= 1.008 Y2= 0.008 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= 5 X2= 1.002 Y2= 0.002 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= 1.028 Y2= 0.028 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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 1.9506 3.8047 0.3189
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 -0.5047 0.2547 0.0758
7 0.0000 0.0000 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 -1.2636 -0.6357 0.0000 2.0007 0.7805
14 0.6357 -1.2636 0.0000 2.0007 0.7805
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 -0.2377 0.0565 0.2995
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 0.1887 0.0356 0.0532
7 0.0000 0.0000 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 0.5680 0.2858 0.0000 0.4042 0.4605
14 -0.2858 0.5680 0.0000 0.4042 0.4605
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 -0.7695 1.5295 0.0000
14 -1.5295 -0.7695 0.0000
15 0.2768 -1.5683 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 -1.2800 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 -0.8049 -0.8049 -0.1345 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.0163 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 -0.1915 -0.1915 -3.2256 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 1.5295 0.7695
14 0.0000 0.0000 0.0000 0.0000 -0.7695 1.5295
15 0.0000 0.0000 0.0000 0.0000 -1.7803 -0.3142
<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 -687.5875 687.5875 0.0000 0.0000
14 687.5875 -687.5875 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 -0.4636 0.4636 0.3091
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 -0.0952 0.0952 0.0635
7 0.0000 0.0000 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 -0.7177 -0.1817 0.0000 0.8993 0.5996
14 -0.1817 -0.7177 0.0000 0.8993 0.5996
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 -1.9479 eV -636.50 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.77213
1B -> 2B 0.77213
1A <- 2A 0.31357
1B <- 2B -0.31357
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.01466763272
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 3.4212 eV 362.40 nm f=0.3189 <S**2>=0.000
1A -> 2A 0.89066
1B -> 2B 0.89066
1A <- 2A -0.54413
1B <- 2B -0.54413
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.0900 eV 122.88 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70162
1B -> 3B 0.70162
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.8329 eV 114.45 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70494
1B -> 4B 0.70494
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.8599 eV 104.54 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70718
1B -> 3B 0.70718
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.1502 eV 102.04 nm f=0.0758 <S**2>=0.000
1A -> 2A 0.12634
1A -> 4A -0.70546
1B -> 2B 0.12634
1B -> 4B 0.70546
1A <- 2A -0.11579
1B <- 2B -0.11579
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.6925 eV 97.68 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70226
1B -> 5B -0.70226
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.2354 eV 87.10 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70736
1B -> 6B -0.20608
1B -> 7B -0.67670
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2354 eV 87.10 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70736
1B -> 6B -0.67670
1B -> 7B 0.20608
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.5549 eV 85.18 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70707
1B -> 5B -0.70707
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.4196 eV 80.41 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.44184
1A -> 9A -0.55236
1B -> 8B -0.51877
1B -> 9B -0.48083
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.4196 eV 80.41 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.55236
1A -> 9A -0.44184
1B -> 8B 0.48083
1B -> 9B -0.51877
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9233 eV 77.86 nm f=0.7805 <S**2>=0.000
1A -> 6A -0.32953
1A -> 7A -0.62577
1B -> 6B -0.69335
1B -> 7B -0.13940
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 15.9233 eV 77.86 nm f=0.7805 <S**2>=0.000
1A -> 6A -0.62577
1A -> 7A 0.32953
1B -> 6B 0.13940
1B -> 7B -0.69335
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.8090 eV 73.76 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.69640
1A -> 9A -0.12266
1B -> 8B -0.67056
1B -> 9B 0.22445
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:29:53 2021, MaxMem= 33554432 cpu: 7.6
(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
Leave Link 202 at Tue Jan 19 19:29:54 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 0.1824748995 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:29:54 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= 1.76D-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.
Leave Link 302 at Tue Jan 19 19:29:54 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:29:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:29:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.952185911140314
Leave Link 401 at Tue Jan 19 19:29:54 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=8160455.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.941023115176508
DIIS: error= 3.16D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.941023115176508 IErMin= 1 ErrMin= 3.16D-04
ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 2.62D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.384 Goal= None Shift= 0.000
Gap= 1.384 Goal= None Shift= 0.000
RMSDP=3.09D-05 MaxDP=6.68D-04 OVMax= 1.16D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.941024498103720 Delta-E= -0.000001382927 Rises=F Damp=F
DIIS: error= 3.53D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.941024498103720 IErMin= 2 ErrMin= 3.53D-05
ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 2.62D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.683D-01 0.932D+00
Coeff: 0.683D-01 0.932D+00
Gap= 0.064 Goal= None Shift= 0.000
Gap= 0.064 Goal= None Shift= 0.000
RMSDP=2.03D-06 MaxDP=4.55D-05 DE=-1.38D-06 OVMax= 1.00D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.941017656575135 Delta-E= 0.000006841529 Rises=F Damp=F
DIIS: error= 8.76D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.941017656575135 IErMin= 1 ErrMin= 8.76D-05
ErrMax= 8.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 2.67D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.064 Goal= None Shift= 0.000
Gap= 0.064 Goal= None Shift= 0.000
RMSDP=2.03D-06 MaxDP=4.55D-05 DE= 6.84D-06 OVMax= 8.05D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.941017686441976 Delta-E= -0.000000029867 Rises=F Damp=F
DIIS: error= 4.70D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.941017686441976 IErMin= 2 ErrMin= 4.70D-06
ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-10 BMatP= 2.67D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.302D-01 0.103D+01
Coeff: -0.302D-01 0.103D+01
Gap= 0.064 Goal= None Shift= 0.000
Gap= 0.064 Goal= None Shift= 0.000
RMSDP=1.20D-06 MaxDP=2.74D-05 DE=-2.99D-08 OVMax= 1.48D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.941017697823162 Delta-E= -0.000000011381 Rises=F Damp=F
DIIS: error= 1.78D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.941017697823162 IErMin= 2 ErrMin= 4.70D-06
ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 6.93D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.422D-01 0.140D+01-0.354D+00
Coeff: -0.422D-01 0.140D+01-0.354D+00
Gap= 0.064 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV.
Gap= 0.064 Goal= None Shift= 0.000
RMSDP=1.35D-06 MaxDP=3.09D-05 DE=-1.14D-08 OVMax= 1.93D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.941017684632867 Delta-E= 0.000000013190 Rises=F Damp=F
DIIS: error= 1.10D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.941017697823162 IErMin= 2 ErrMin= 4.70D-06
ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 6.93D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.368D-01 0.122D+01-0.349D+00 0.169D+00
Coeff: -0.368D-01 0.122D+01-0.349D+00 0.169D+00
Gap= 0.064 Goal= None Shift= 0.000
Gap= 0.064 Goal= None Shift= 0.000
RMSDP=3.59D-07 MaxDP=9.32D-06 DE= 1.32D-08 OVMax= 5.86D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.941017685319374 Delta-E= -0.000000000687 Rises=F Damp=F
DIIS: error= 4.80D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 3 EnMin=-0.941017697823162 IErMin= 2 ErrMin= 4.70D-06
ErrMax= 4.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 6.93D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.161D-02-0.587D-01-0.696D-01 0.358D+00 0.769D+00
Coeff: 0.161D-02-0.587D-01-0.696D-01 0.358D+00 0.769D+00
Gap= 0.064 Goal= None Shift= 0.000
Gap= 0.064 Goal= None Shift= 0.000
RMSDP=1.31D-07 MaxDP=3.77D-06 DE=-6.87D-10 OVMax= 2.34D-05
Cycle 8 Pass 1 IDiag 1:
E=-0.941017685501081 Delta-E= -0.000000000182 Rises=F Damp=F
DIIS: error= 5.07D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 3 EnMin=-0.941017697823162 IErMin= 6 ErrMin= 5.07D-09
ErrMax= 5.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-16 BMatP= 3.04D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.110D-03-0.406D-02-0.242D-02 0.147D-01 0.320D-01 0.960D+00
Coeff: 0.110D-03-0.406D-02-0.242D-02 0.147D-01 0.320D-01 0.960D+00
Gap= 0.064 Goal= None Shift= 0.000
Gap= 0.064 Goal= None Shift= 0.000
RMSDP=3.39D-10 MaxDP=5.28D-09 DE=-1.82D-10 OVMax= 1.31D-08
SCF Done: E(UB3LYP) = -0.941017685501 A.U. after 8 cycles
NFock= 8 Conv=0.34D-09 -V/T= 2.1778
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.989892490265D-01 PE=-2.187254569768D+00 EE= 2.647727357269D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:29:56 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 0.12356514D+02
**** Warning!!: The smallest alpha delta epsilon is 0.64443100D-01
**** Warning!!: The largest beta MO coefficient is 0.12356514D+02
**** Warning!!: The smallest beta delta epsilon is 0.64443100D-01
Leave Link 801 at Tue Jan 19 19:29:56 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 13 was old state 14
New state 14 was old state 13
Excitation Energies [eV] at current iteration:
Root 1 : -1.898100256965634
Root 2 : 3.318381433245326
Root 3 : 10.023227578781640
Root 4 : 10.810395543908310
Root 5 : 11.810031966768660
Root 6 : 12.127078513206790
Root 7 : 12.735319521616240
Root 8 : 14.263256955357490
Root 9 : 14.263256974189610
Root 10 : 14.559782629452640
Root 11 : 15.341313322181530
Root 12 : 15.341314341538810
Root 13 : 15.940907261715730
Root 14 : 15.940907262044830
Root 15 : 16.734607683988600
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.001142368655140
Root 7 not converged, maximum delta is 0.001352838005629
Root 8 not converged, maximum delta is 0.428287501521767
Root 9 not converged, maximum delta is 0.428287501657390
Root 10 not converged, maximum delta is 0.001225684761640
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.080557335694684
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.080536159140554
Root 13 not converged, maximum delta is 0.304675258359107
Root 14 not converged, maximum delta is 0.304675258333037
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.898112633590914 Change is -0.000012376625280
Root 2 : 3.318340309433721 Change is -0.000041123811605
Root 3 : 10.023145401912650 Change is -0.000082176868987
Root 4 : 10.810213381347620 Change is -0.000182162560694
Root 5 : 11.809908321529500 Change is -0.000123645239165
Root 6 : 12.126844976511090 Change is -0.000233536695707
Root 7 : 12.734814393749150 Change is -0.000505127867083
Root 8 : 14.263131895508000 Change is -0.000125059849487
Root 9 : 14.263131895546150 Change is -0.000125078643464
Root 10 : 14.559357079547080 Change is -0.000425549905566
Root 11 : 15.341236148759300 Change is -0.000078192779511
Root 12 : 15.341236169911890 Change is -0.000077152269640
Root 13 : 15.940845468032220 Change is -0.000061793683518
Root 14 : 15.940845468063780 Change is -0.000061793981045
Root 15 : 16.734490595288280 Change is -0.000117088700313
Iteration 3 Dimension 78 NMult 60 NNew 18
CISAX will form 18 AO SS matrices at one time.
NMat= 18 NSing= 18 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 0.081901227505364
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.081901227505511
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.092018557235226
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.092047548623869
Root 13 not converged, maximum delta is 0.221936284716789
Root 14 not converged, maximum delta is 0.221936284718958
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.898112633590417 Change is 0.000000000000498
Root 2 : 3.318340304885447 Change is -0.000000004548275
Root 3 : 10.023145375670440 Change is -0.000000026242212
Root 4 : 10.810213381347510 Change is -0.000000000000107
Root 5 : 11.809908313191660 Change is -0.000000008337840
Root 6 : 12.126844459474940 Change is -0.000000517036150
Root 7 : 12.734814378120330 Change is -0.000000015628827
Root 8 : 14.263131752972060 Change is -0.000000142574090
Root 9 : 14.263131752985070 Change is -0.000000142522937
Root 10 : 14.559357008797970 Change is -0.000000070749111
Root 11 : 15.341235770467690 Change is -0.000000399444197
Root 12 : 15.341235819261230 Change is -0.000000329498068
Root 13 : 15.940845370905340 Change is -0.000000097126875
Root 14 : 15.940845370924350 Change is -0.000000097139431
Root 15 : 16.734490548649400 Change is -0.000000046638887
Iteration 4 Dimension 80 NMult 78 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 0.501265772741485
Root 9 not converged, maximum delta is 0.501265772741253
Root 10 has converged.
Root 11 not converged, maximum delta is 0.016339617345218
Root 12 not converged, maximum delta is 0.016344416115608
Root 13 not converged, maximum delta is 0.254102689820570
Root 14 not converged, maximum delta is 0.254102689820336
Root 15 not converged, maximum delta is 0.001287322129658
Excitation Energies [eV] at current iteration:
Root 1 : -1.898112633599230 Change is -0.000000000008814
Root 2 : 3.318340304884753 Change is -0.000000000000693
Root 3 : 10.023145375670490 Change is 0.000000000000050
Root 4 : 10.810213381347490 Change is -0.000000000000015
Root 5 : 11.809908313191640 Change is -0.000000000000014
Root 6 : 12.126844459474890 Change is -0.000000000000047
Root 7 : 12.734814378120290 Change is -0.000000000000039
Root 8 : 14.263131752975440 Change is 0.000000000003384
Root 9 : 14.263131752981390 Change is -0.000000000003677
Root 10 : 14.559357008798020 Change is 0.000000000000057
Root 11 : 15.341235768955900 Change is -0.000000001511795
Root 12 : 15.341235769751830 Change is -0.000000049509403
Root 13 : 15.940845370901890 Change is -0.000000000003450
Root 14 : 15.940845370927240 Change is 0.000000000002885
Root 15 : 16.734490167529460 Change is -0.000000381119933
Iteration 5 Dimension 83 NMult 80 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 0.393504765966778
Root 9 not converged, maximum delta is 0.393504765966662
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.056274558544510
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.056274383889878
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.898112633591542 Change is 0.000000000007688
Root 2 : 3.318340304884480 Change is -0.000000000000273
Root 3 : 10.023145375670420 Change is -0.000000000000074
Root 4 : 10.810213381347430 Change is -0.000000000000060
Root 5 : 11.809908313191610 Change is -0.000000000000035
Root 6 : 12.126844459474860 Change is -0.000000000000027
Root 7 : 12.734814378120220 Change is -0.000000000000071
Root 8 : 14.263131752971630 Change is -0.000000000003810
Root 9 : 14.263131752985320 Change is 0.000000000003930
Root 10 : 14.559357008797990 Change is -0.000000000000036
Root 11 : 15.341235768913240 Change is -0.000000000838592
Root 12 : 15.341235768936790 Change is -0.000000000019102
Root 13 : 15.940845370901940 Change is 0.000000000000051
Root 14 : 15.940845370927250 Change is 0.000000000000018
Root 15 : 16.734489808057840 Change is -0.000000359471625
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.219 Y2= 0.219 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= 1.632 Y2= 0.632 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= 1.002 Y2= 0.002 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= 1.008 Y2= 0.008 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= 5 X2= 1.002 Y2= 0.002 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= 1.028 Y2= 0.028 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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= 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= 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 1.9469 3.7904 0.3082
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 -0.5144 0.2646 0.0786
7 0.0000 0.0000 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 -1.3870 -0.2751 0.0000 1.9994 0.7809
14 0.2751 -1.3870 0.0000 1.9994 0.7809
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 -0.2296 0.0527 0.2882
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 0.1914 0.0366 0.0548
7 0.0000 0.0000 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 0.6236 0.1237 0.0000 0.4041 0.4599
14 -0.1237 0.6236 0.0000 0.4041 0.4599
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 -0.3390 1.7086 0.0000
14 -1.7086 -0.3390 0.0000
15 0.2806 -1.6031 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 -1.2583 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 -0.7933 -0.7933 -0.0679 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.0488 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 -0.2076 -0.2076 -3.2901 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 1.7086 0.3390
14 0.0000 0.0000 0.0000 0.0000 -0.3390 1.7086
15 0.0000 0.0000 0.0000 0.0000 -1.8027 -0.3155
<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 -332.4506 332.4506 0.0000 0.0000
14 332.4506 -332.4506 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 -0.4470 0.4470 0.2980
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 -0.0984 0.0984 0.0656
7 0.0000 0.0000 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 -0.8649 -0.0340 0.0000 0.8989 0.5993
14 -0.0340 -0.8649 0.0000 0.8989 0.5993
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 -1.8981 eV -653.20 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.77861
1B -> 2B 0.77861
1A <- 2A 0.32904
1B <- 2B -0.32904
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.01077204431
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 3.3183 eV 373.63 nm f=0.3082 <S**2>=0.000
1A -> 2A 0.90058
1B -> 2B 0.90058
1A <- 2A -0.56005
1B <- 2B -0.56005
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.0231 eV 123.70 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70220
1B -> 3B 0.70220
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.8102 eV 114.69 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70502
1B -> 4B 0.70502
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.8099 eV 104.98 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70718
1B -> 3B 0.70718
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.1268 eV 102.24 nm f=0.0786 <S**2>=0.000
1A -> 2A 0.12601
1A -> 4A 0.70559
1B -> 2B 0.12601
1B -> 4B 0.70559
1A <- 2A -0.11628
1B <- 2B -0.11628
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.7348 eV 97.36 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70277
1B -> 5B -0.70277
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.2631 eV 86.93 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.68191
1A -> 7A -0.18811
1B -> 7B -0.70504
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2631 eV 86.93 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.18811
1A -> 7A 0.68191
1B -> 6B -0.70504
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.5594 eV 85.16 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70705
1B -> 5B -0.70705
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.3412 eV 80.82 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.61478
1A -> 9A 0.34982
1B -> 8B 0.69843
1B -> 9B -0.11189
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.3412 eV 80.82 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.34982
1A -> 9A 0.61478
1B -> 8B -0.11189
1B -> 9B -0.69843
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9408 eV 77.78 nm f=0.7809 <S**2>=0.000
1A -> 6A -0.68392
1A -> 7A 0.18006
1B -> 7B -0.70550
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 15.9408 eV 77.78 nm f=0.7809 <S**2>=0.000
1A -> 6A -0.18006
1A -> 7A -0.68392
1B -> 6B -0.70550
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.7345 eV 74.09 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.68273
1A -> 9A 0.18413
1B -> 8B -0.70393
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 49 5.574692
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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 2.950000( 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
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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 0.1793821046 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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= 1.77D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:30:05 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:30:05 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.950597643730979
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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=8160455.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.939065432576006
DIIS: error= 2.97D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.939065432576006 IErMin= 1 ErrMin= 2.97D-04
ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 2.36D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.370 Goal= None Shift= 0.000
Gap= 1.370 Goal= None Shift= 0.000
RMSDP=2.98D-05 MaxDP=6.31D-04 OVMax= 1.10D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.939066668439234 Delta-E= -0.000001235863 Rises=F Damp=F
DIIS: error= 3.37D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.939066668439234 IErMin= 2 ErrMin= 3.37D-05
ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 2.36D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.680D-01 0.932D+00
Coeff: 0.680D-01 0.932D+00
Gap= 0.062 Goal= None Shift= 0.000
Gap= 0.062 Goal= None Shift= 0.000
RMSDP=1.91D-06 MaxDP=4.27D-05 DE=-1.24D-06 OVMax= 9.59D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.939062501122170 Delta-E= 0.000004167317 Rises=F Damp=F
DIIS: error= 1.21D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.939062501122170 IErMin= 1 ErrMin= 1.21D-04
ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 4.68D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.062 Goal= None Shift= 0.000
Gap= 0.062 Goal= None Shift= 0.000
RMSDP=1.91D-06 MaxDP=4.27D-05 DE= 4.17D-06 OVMax= 7.24D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.939062540014489 Delta-E= -0.000000038892 Rises=F Damp=F
DIIS: error= 3.08D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.939062540014489 IErMin= 2 ErrMin= 3.08D-06
ErrMax= 3.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-10 BMatP= 4.68D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.264D-01 0.103D+01
Coeff: -0.264D-01 0.103D+01
Gap= 0.062 Goal= None Shift= 0.000
Gap= 0.062 Goal= None Shift= 0.000
RMSDP=4.89D-07 MaxDP=6.78D-06 DE=-3.89D-08 OVMax= 3.63D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.939062540068045 Delta-E= -0.000000000054 Rises=F Damp=F
DIIS: error= 6.22D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.939062540068045 IErMin= 3 ErrMin= 6.22D-08
ErrMax= 6.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-13 BMatP= 3.76D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.139D-02-0.583D-01 0.106D+01
Coeff: 0.139D-02-0.583D-01 0.106D+01
Gap= 0.062 Goal= None Shift= 0.000
Gap= 0.062 Goal= None Shift= 0.000
RMSDP=1.01D-08 MaxDP=1.41D-07 DE=-5.36D-11 OVMax= 1.62D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.939062540068092 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.31D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.939062540068092 IErMin= 4 ErrMin= 2.31D-08
ErrMax= 2.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-15 BMatP= 2.22D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.383D-03-0.160D-01 0.291D+00 0.725D+00
Coeff: 0.383D-03-0.160D-01 0.291D+00 0.725D+00
Gap= 0.062 Goal= None Shift= 0.000
Gap= 0.062 Goal= None Shift= 0.000
RMSDP=4.12D-09 MaxDP=8.89D-08 DE=-4.73D-14 OVMax= 5.37D-07
SCF Done: E(UB3LYP) = -0.939062540068 A.U. after 6 cycles
NFock= 6 Conv=0.41D-08 -V/T= 2.1717
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.014385104872D-01 PE=-2.181545832322D+00 EE= 2.616626771598D-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 0.12367106D+02
**** Warning!!: The smallest alpha delta epsilon is 0.62076287D-01
**** Warning!!: The largest beta MO coefficient is 0.12367106D+02
**** Warning!!: The smallest beta delta epsilon is 0.62076287D-01
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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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.848722866354801
Root 2 : 3.218508829529412
Root 3 : 9.957659185641607
Root 4 : 10.788986751693640
Root 5 : 11.757626206538360
Root 6 : 12.105486970398870
Root 7 : 12.790940169502940
Root 8 : 14.289310301507040
Root 9 : 14.289310301516790
Root 10 : 14.582913475083750
Root 11 : 15.267634722349950
Root 12 : 15.267634844627030
Root 13 : 15.957943856200460
Root 14 : 15.957943856223410
Root 15 : 16.664676420648220
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001075551359275
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001271718774146
Root 7 not converged, maximum delta is 0.001337792225786
Root 8 not converged, maximum delta is 0.026543709681032
Root 9 not converged, maximum delta is 0.026543709680756
Root 10 not converged, maximum delta is 0.001191786902905
Root 11 not converged, maximum delta is 0.008639570403736
Root 12 not converged, maximum delta is 0.008645215090806
Root 13 not converged, maximum delta is 0.002269278279800
Root 14 not converged, maximum delta is 0.002269278279655
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.848733642867404 Change is -0.000010776512603
Root 2 : 3.218402615679626 Change is -0.000106213849786
Root 3 : 9.957590850986140 Change is -0.000068334655467
Root 4 : 10.788789039007660 Change is -0.000197712685979
Root 5 : 11.757509037918340 Change is -0.000117168620028
Root 6 : 12.105238937668470 Change is -0.000248032730401
Root 7 : 12.790438123182580 Change is -0.000502046320361
Root 8 : 14.289240255096980 Change is -0.000070046410068
Root 9 : 14.289240255106150 Change is -0.000070046410642
Root 10 : 14.582500574787580 Change is -0.000412900296174
Root 11 : 15.267564752597950 Change is -0.000069969752006
Root 12 : 15.267564973695090 Change is -0.000069870931941
Root 13 : 15.957879225558750 Change is -0.000064630641712
Root 14 : 15.957879225584580 Change is -0.000064630638836
Root 15 : 16.664559263758280 Change is -0.000117156889937
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 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 0.091838879226688
Root 9 not converged, maximum delta is 0.091838879230896
Root 10 has converged.
Root 11 not converged, maximum delta is 0.370973807013707
Root 12 not converged, maximum delta is 0.370969694568055
Root 13 not converged, maximum delta is 0.004566521083360
Root 14 not converged, maximum delta is 0.004566521085060
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.848726855011311 Change is 0.000006787856093
Root 2 : 3.218402614340357 Change is -0.000000001339268
Root 3 : 9.957590822212444 Change is -0.000000028773695
Root 4 : 10.788788958743530 Change is -0.000000080264132
Root 5 : 11.757509028816040 Change is -0.000000009102294
Root 6 : 12.105238287146060 Change is -0.000000650522414
Root 7 : 12.790437923253230 Change is -0.000000199929341
Root 8 : 14.289240197730000 Change is -0.000000057366972
Root 9 : 14.289240197737990 Change is -0.000000057368153
Root 10 : 14.582500517707730 Change is -0.000000057079846
Root 11 : 15.267564561815040 Change is -0.000000190782910
Root 12 : 15.267564591525530 Change is -0.000000382169562
Root 13 : 15.957879089295680 Change is -0.000000136263070
Root 14 : 15.957879089585320 Change is -0.000000135999258
Root 15 : 16.664558993670100 Change is -0.000000270088182
Iteration 4 Dimension 82 NMult 80 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 0.025700009968721
Root 9 not converged, maximum delta is 0.025700009973025
Root 10 has converged.
Root 11 not converged, maximum delta is 0.067539293708724
Root 12 not converged, maximum delta is 0.067551292851871
Root 13 not converged, maximum delta is 0.002385402085746
Root 14 not converged, maximum delta is 0.002385402087565
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.848726855011511 Change is -0.000000000000200
Root 2 : 3.218402614340230 Change is -0.000000000000128
Root 3 : 9.957590822212435 Change is -0.000000000000009
Root 4 : 10.788788958743470 Change is -0.000000000000068
Root 5 : 11.757509028815950 Change is -0.000000000000097
Root 6 : 12.105238287146080 Change is 0.000000000000027
Root 7 : 12.790437923253200 Change is -0.000000000000039
Root 8 : 14.289240197729570 Change is -0.000000000000438
Root 9 : 14.289240197739260 Change is 0.000000000001260
Root 10 : 14.582500517707710 Change is -0.000000000000015
Root 11 : 15.267564560856870 Change is -0.000000000958169
Root 12 : 15.267564561778240 Change is -0.000000029747285
Root 13 : 15.957879089295850 Change is 0.000000000000175
Root 14 : 15.957879089318470 Change is -0.000000000266854
Root 15 : 16.664558867356070 Change is -0.000000126314024
Iteration 5 Dimension 83 NMult 82 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 0.378527974673918
Root 9 not converged, maximum delta is 0.378527974674055
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.206403109359237
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.206403183039896
Root 13 not converged, maximum delta is 0.007013847462644
Root 14 not converged, maximum delta is 0.007013847462632
Root 15 not converged, maximum delta is 0.001611562759110
Excitation Energies [eV] at current iteration:
Root 1 : -1.848726855017803 Change is -0.000000000006292
Root 2 : 3.218402614340000 Change is -0.000000000000230
Root 3 : 9.957590822212477 Change is 0.000000000000042
Root 4 : 10.788788958743470 Change is 0.000000000000008
Root 5 : 11.757509028816060 Change is 0.000000000000118
Root 6 : 12.105238287146120 Change is 0.000000000000041
Root 7 : 12.790437923253310 Change is 0.000000000000110
Root 8 : 14.289240197732800 Change is 0.000000000003236
Root 9 : 14.289240197736790 Change is -0.000000000002462
Root 10 : 14.582500517707750 Change is 0.000000000000033
Root 11 : 15.267564560854840 Change is -0.000000000923402
Root 12 : 15.267564560862490 Change is 0.000000000005625
Root 13 : 15.957879089295590 Change is -0.000000000000266
Root 14 : 15.957879089317980 Change is -0.000000000000489
Root 15 : 16.664558826989880 Change is -0.000000040366193
Iteration 6 Dimension 85 NMult 83 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.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.474190256600455
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.474190256599872
Root 10 has converged.
Root 11 not converged, maximum delta is 0.152228839312363
Root 12 not converged, maximum delta is 0.152228825243273
Root 13 not converged, maximum delta is 0.001831427272658
Root 14 not converged, maximum delta is 0.001831427272845
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.848726855010799 Change is 0.000000000007004
Root 2 : 3.218402614340485 Change is 0.000000000000486
Root 3 : 9.957590822212525 Change is 0.000000000000048
Root 4 : 10.788788958743640 Change is 0.000000000000168
Root 5 : 11.757509028816020 Change is -0.000000000000041
Root 6 : 12.105238287146080 Change is -0.000000000000041
Root 7 : 12.790437923253200 Change is -0.000000000000110
Root 8 : 14.289240197730630 Change is -0.000000000006160
Root 9 : 14.289240197738770 Change is 0.000000000005964
Root 10 : 14.582500517707790 Change is 0.000000000000039
Root 11 : 15.267564560846100 Change is -0.000000000008740
Root 12 : 15.267564560862440 Change is -0.000000000000057
Root 13 : 15.957879089295780 Change is 0.000000000000196
Root 14 : 15.957879089317950 Change is -0.000000000000021
Root 15 : 16.664558685642560 Change is -0.000000141347320
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.240 Y2= 0.240 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= 1.669 Y2= 0.669 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= 1.002 Y2= 0.002 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= 1.008 Y2= 0.008 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= 1.002 Y2= 0.002 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= 1.028 Y2= 0.028 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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=-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=-7.77D-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 1.9428 3.7744 0.2976
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 -0.5233 0.2738 0.0812
7 0.0000 0.0000 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 -1.3907 -0.2529 0.0000 1.9979 0.7811
14 0.2529 -1.3907 0.0000 1.9979 0.7811
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 0.2771
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 0.1938 0.0376 0.0563
7 0.0000 0.0000 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 0.6254 0.1137 0.0000 0.4041 0.4594
14 -0.1137 0.6254 0.0000 0.4041 0.4594
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 -0.3171 1.7432 0.0000
14 -1.7432 -0.3171 0.0000
15 0.2812 -1.6384 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 -1.2361 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 -0.7821 -0.7821 -0.0046 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.0803 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 -0.2214 -0.2214 -3.3556 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 1.7432 0.3171
14 0.0000 0.0000 0.0000 0.0000 -0.3171 1.7432
15 0.0000 0.0000 0.0000 0.0000 -1.8263 -0.3134
<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 -311.7939 311.7938 0.0000 0.0000
14 311.7938 -311.7939 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 -0.4308 0.4308 0.2872
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 -0.1014 0.1014 0.0676
7 0.0000 0.0000 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 -0.8697 -0.0288 0.0000 0.8985 0.5990
14 -0.0288 -0.8697 0.0000 0.8985 0.5990
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 -1.8487 eV -670.65 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.78531
1B -> 2B 0.78531
1A <- 2A 0.34446
1B <- 2B -0.34446
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.00700200483
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 3.2184 eV 385.24 nm f=0.2976 <S**2>=0.000
1A -> 2A 0.91077
1B -> 2B 0.91077
1A <- 2A -0.57614
1B <- 2B -0.57614
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.9576 eV 124.51 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70284
1B -> 3B 0.70284
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7888 eV 114.92 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70510
1B -> 4B -0.70510
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.7575 eV 105.45 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70719
1B -> 3B 0.70719
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.1052 eV 102.42 nm f=0.0812 <S**2>=0.000
1A -> 2A 0.12573
1A -> 4A -0.70571
1B -> 2B 0.12573
1B -> 4B -0.70571
1A <- 2A -0.11679
1B <- 2B -0.11679
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.7904 eV 96.94 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70334
1B -> 5B -0.70334
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.2892 eV 86.77 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70580
1B -> 6B -0.66159
1B -> 7B -0.25036
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2892 eV 86.77 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70580
1B -> 6B -0.25036
1B -> 7B 0.66159
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.5825 eV 85.02 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70703
1B -> 5B -0.70703
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.2676 eV 81.21 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70387
1B -> 8B -0.33693
1B -> 9B -0.62194
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.2676 eV 81.21 nm f=0.0000 <S**2>=2.000
1A -> 9A -0.70387
1B -> 8B 0.62194
1B -> 9B -0.33693
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9579 eV 77.69 nm f=0.7811 <S**2>=0.000
1A -> 6A 0.20456
1A -> 7A -0.67699
1B -> 6B -0.53074
1B -> 7B -0.46741
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 15.9579 eV 77.69 nm f=0.7811 <S**2>=0.000
1A -> 6A -0.67699
1A -> 7A -0.20456
1B -> 6B -0.46741
1B -> 7B 0.53074
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.6646 eV 74.40 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.70615
1B -> 8B 0.23898
1B -> 9B 0.66552
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:30:15 2021, MaxMem= 33554432 cpu: 8.1
(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
Leave Link 202 at Tue Jan 19 19:30:16 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 0.1763924029 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:30:16 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= 1.78D-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 Jan 19 19:30:16 2021, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:30:16 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:30:16 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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= 479188 trying DSYEV.
Harris En=-0.949105548220661
Leave Link 401 at Tue Jan 19 19:30:16 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=8160401.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.937211664879889
DIIS: error= 2.78D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.937211664879889 IErMin= 1 ErrMin= 2.78D-04
ErrMax= 2.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 2.24D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.358 Goal= None Shift= 0.000
Gap= 1.358 Goal= None Shift= 0.000
RMSDP=2.86D-05 MaxDP=5.95D-04 OVMax= 1.04D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.937212775803956 Delta-E= -0.000001110924 Rises=F Damp=F
DIIS: error= 3.23D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.937212775803956 IErMin= 2 ErrMin= 3.23D-05
ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 2.24D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.638D-01 0.936D+00
Coeff: 0.638D-01 0.936D+00
Gap= 0.060 Goal= None Shift= 0.000
Gap= 0.060 Goal= None Shift= 0.000
RMSDP=1.84D-06 MaxDP=4.81D-05 DE=-1.11D-06 OVMax= 1.00D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.937212052249954 Delta-E= 0.000000723554 Rises=F Damp=F
DIIS: error= 1.46D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.937212052249954 IErMin= 1 ErrMin= 1.46D-04
ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-07 BMatP= 7.27D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.060 Goal= None Shift= 0.000
Gap= 0.060 Goal= None Shift= 0.000
RMSDP=1.84D-06 MaxDP=4.81D-05 DE= 7.24D-07 OVMax= 3.56D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.937211982283748 Delta-E= 0.000000069966 Rises=F Damp=F
DIIS: error= 9.47D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.937212052249954 IErMin= 2 ErrMin= 9.47D-05
ErrMax= 9.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 7.27D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.186D+00 0.814D+00
Coeff: 0.186D+00 0.814D+00
Gap= 0.060 Goal= None Shift= 0.000
Gap= 0.060 Goal= None Shift= 0.000
RMSDP=2.01D-05 MaxDP=4.13D-04 DE= 7.00D-08 OVMax= 2.57D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.937205901622582 Delta-E= 0.000006080661 Rises=F Damp=F
DIIS: error= 6.81D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin=-0.937212052249954 IErMin= 2 ErrMin= 9.47D-05
ErrMax= 6.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-06 BMatP= 1.65D-07
IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01
EnCoef did 1 forward-backward iterations
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: -0.208D-01 0.896D+00 0.125D+00
Coeff-En: 0.000D+00 0.920D+00 0.803D-01
Coeff: -0.208D-01 0.896D+00 0.125D+00
Gap= 0.060 Goal= None Shift= 0.000
Gap= 0.060 Goal= None Shift= 0.000
RMSDP=1.77D-05 MaxDP=3.63D-04 DE= 6.08D-06 OVMax= 2.26D-03
Cycle 6 Pass 1 IDiag 1:
E=-0.937212102127558 Delta-E= -0.000006200505 Rises=F Damp=F
DIIS: error= 3.73D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.937212102127558 IErMin= 4 ErrMin= 3.73D-07
ErrMax= 3.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 1.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.340D-03-0.174D-01-0.238D-02 0.102D+01
Coeff: 0.340D-03-0.174D-01-0.238D-02 0.102D+01
Gap= 0.060 Goal= None Shift= 0.000
Gap= 0.060 Goal= None Shift= 0.000
RMSDP=9.06D-08 MaxDP=1.89D-06 DE=-6.20D-06 OVMax= 1.16D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.937212102203259 Delta-E= -0.000000000076 Rises=F Damp=F
DIIS: error= 1.29D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.937212102203259 IErMin= 4 ErrMin= 3.73D-07
ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 2.61D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.148D-02-0.676D-01-0.936D-02 0.144D+01-0.366D+00
Coeff: 0.148D-02-0.676D-01-0.936D-02 0.144D+01-0.366D+00
Gap= 0.060 Goal= None Shift= 0.000
Gap= 0.060 Goal= None Shift= 0.000
RMSDP=1.18D-07 MaxDP=2.39D-06 DE=-7.57D-11 OVMax= 1.50D-05
Cycle 8 Pass 1 IDiag 1:
E=-0.937212102122066 Delta-E= 0.000000000081 Rises=F Damp=F
DIIS: error= 5.61D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.937212102203259 IErMin= 6 ErrMin= 5.61D-08
ErrMax= 5.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-14 BMatP= 2.61D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.148D-03-0.651D-02-0.899D-03 0.133D+00-0.753D-01 0.949D+00
Coeff: 0.148D-03-0.651D-02-0.899D-03 0.133D+00-0.753D-01 0.949D+00
Gap= 0.060 Goal= None Shift= 0.000
Gap= 0.060 Goal= None Shift= 0.000
RMSDP=5.32D-09 MaxDP=1.29D-07 DE= 8.12D-11 OVMax= 6.74D-07
SCF Done: E(UB3LYP) = -0.937212102122 A.U. after 8 cycles
NFock= 8 Conv=0.53D-08 -V/T= 2.1659
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.038711148606D-01 PE=-2.176136251020D+00 EE= 2.586606311736D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:30:18 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 0.12376186D+02
**** Warning!!: The smallest alpha delta epsilon is 0.59837786D-01
**** Warning!!: The largest beta MO coefficient is 0.12376186D+02
**** Warning!!: The smallest beta delta epsilon is 0.59837786D-01
Leave Link 801 at Tue Jan 19 19:30:18 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 11 was old state 12
New state 12 was old state 11
Excitation Energies [eV] at current iteration:
Root 1 : -1.799841810029395
Root 2 : 3.121403377545162
Root 3 : 9.894004488498018
Root 4 : 10.768732381931360
Root 5 : 11.703363232277140
Root 6 : 12.085504608173210
Root 7 : 12.858347405680590
Root 8 : 14.313732693099830
Root 9 : 14.313732693106160
Root 10 : 14.623231918899430
Root 11 : 15.198572729803740
Root 12 : 15.198572886945310
Root 13 : 15.974239473154570
Root 14 : 15.974239473184050
Root 15 : 16.599232702173650
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001034221297922
Root 4 not converged, maximum delta is 0.001212012638467
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001234157956899
Root 7 not converged, maximum delta is 0.001386917511482
Root 8 not converged, maximum delta is 0.201209751851860
Root 9 not converged, maximum delta is 0.201209751852442
Root 10 not converged, maximum delta is 0.001135616277894
Root 11 not converged, maximum delta is 0.113111604137239
Root 12 not converged, maximum delta is 0.113112609689871
Root 13 not converged, maximum delta is 0.028674198717708
Root 14 not converged, maximum delta is 0.028674198716978
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.799866720369566 Change is -0.000024910340170
Root 2 : 3.121306148009145 Change is -0.000097229536018
Root 3 : 9.893898350262351 Change is -0.000106138235667
Root 4 : 10.768508443177940 Change is -0.000223938753424
Root 5 : 11.703249330900950 Change is -0.000113901376185
Root 6 : 12.085268417365950 Change is -0.000236190807264
Root 7 : 12.857840032766730 Change is -0.000507372913856
Root 8 : 14.313670070233490 Change is -0.000062622866343
Root 9 : 14.313670070240190 Change is -0.000062622865968
Root 10 : 14.622814541056340 Change is -0.000417377843090
Root 11 : 15.198486486507110 Change is -0.000086243296627
Root 12 : 15.198486634999050 Change is -0.000086251946266
Root 13 : 15.974183068036920 Change is -0.000056405117645
Root 14 : 15.974183068065870 Change is -0.000056405118180
Root 15 : 16.599125530054470 Change is -0.000107172119185
Iteration 3 Dimension 82 NMult 60 NNew 22
CISAX will form 22 AO SS matrices at one time.
NMat= 22 NSing= 22 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.406655973122902
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.406655973123018
Root 10 has converged.
Root 11 not converged, maximum delta is 0.481553814901789
Root 12 not converged, maximum delta is 0.481527006850147
Root 13 not converged, maximum delta is 0.029576514993715
Root 14 not converged, maximum delta is 0.029576514993673
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.799863207246031 Change is 0.000003513123535
Root 2 : 3.121306147665835 Change is -0.000000000343310
Root 3 : 9.893898229334901 Change is -0.000000120927450
Root 4 : 10.768508331442990 Change is -0.000000111734952
Root 5 : 11.703249323994590 Change is -0.000000006906365
Root 6 : 12.085267603607090 Change is -0.000000813758864
Root 7 : 12.857839879695200 Change is -0.000000153071533
Root 8 : 14.313669992664750 Change is -0.000000077575441
Root 9 : 14.313669992665720 Change is -0.000000077567764
Root 10 : 14.622814370111930 Change is -0.000000170944407
Root 11 : 15.198486241368900 Change is -0.000000245138206
Root 12 : 15.198486294697050 Change is -0.000000340301996
Root 13 : 15.974182980648450 Change is -0.000000087388473
Root 14 : 15.974182980677860 Change is -0.000000087388017
Root 15 : 16.599125484085110 Change is -0.000000045969361
Iteration 4 Dimension 84 NMult 82 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 0.353942729357866
Root 9 not converged, maximum delta is 0.353942729358035
Root 10 has converged.
Root 11 not converged, maximum delta is 0.016126919025146
Root 12 not converged, maximum delta is 0.016104746173204
Root 13 not converged, maximum delta is 0.007335815099785
Root 14 not converged, maximum delta is 0.007335815099813
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.799863207246944 Change is -0.000000000000913
Root 2 : 3.121306147665019 Change is -0.000000000000816
Root 3 : 9.893898229334951 Change is 0.000000000000050
Root 4 : 10.768508331442820 Change is -0.000000000000169
Root 5 : 11.703249323994600 Change is 0.000000000000014
Root 6 : 12.085267603607210 Change is 0.000000000000122
Root 7 : 12.857839879695260 Change is 0.000000000000057
Root 8 : 14.313669992661680 Change is -0.000000000003072
Root 9 : 14.313669992668300 Change is 0.000000000002577
Root 10 : 14.622814370112050 Change is 0.000000000000115
Root 11 : 15.198486239550580 Change is -0.000000001818322
Root 12 : 15.198486240525200 Change is -0.000000054171848
Root 13 : 15.974182980648240 Change is -0.000000000000211
Root 14 : 15.974182980677290 Change is -0.000000000000562
Root 15 : 16.599125458921850 Change is -0.000000025163251
Iteration 5 Dimension 85 NMult 84 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 0.046970111723040
Root 9 not converged, maximum delta is 0.046970111723041
Root 10 has converged.
Root 11 not converged, maximum delta is 0.456353989211771
Root 12 not converged, maximum delta is 0.456354175377324
Root 13 has converged.
Root 14 has converged.
Root 15 not converged, maximum delta is 0.002003846906901
Excitation Energies [eV] at current iteration:
Root 1 : -1.799863207246145 Change is 0.000000000000799
Root 2 : 3.121306147664887 Change is -0.000000000000132
Root 3 : 9.893898229334917 Change is -0.000000000000033
Root 4 : 10.768508331442840 Change is 0.000000000000024
Root 5 : 11.703249323994670 Change is 0.000000000000071
Root 6 : 12.085267603607200 Change is -0.000000000000006
Root 7 : 12.857839879695190 Change is -0.000000000000069
Root 8 : 14.313669992661500 Change is -0.000000000000178
Root 9 : 14.313669992668500 Change is 0.000000000000196
Root 10 : 14.622814370112010 Change is -0.000000000000039
Root 11 : 15.198486239530640 Change is -0.000000000019942
Root 12 : 15.198486239565600 Change is -0.000000000959598
Root 13 : 15.974182980648240 Change is 0.000000000000000
Root 14 : 15.974182980677280 Change is -0.000000000000015
Root 15 : 16.599125432396670 Change is -0.000000026525183
Iteration 6 Dimension 87 NMult 85 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
DSYEVD-2 returned Info= 175 IAlg= 4 N= 87 NDim= 87 NE2= 279156 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 not converged, maximum delta is 0.102187054292434
Root 9 not converged, maximum delta is 0.102187054292426
Root 10 has converged.
Root 11 not converged, maximum delta is 0.025970554454024
Root 12 not converged, maximum delta is 0.025970552961884
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.799863207244918 Change is 0.000000000001227
Root 2 : 3.121306147665154 Change is 0.000000000000267
Root 3 : 9.893898229334908 Change is -0.000000000000009
Root 4 : 10.768508331442870 Change is 0.000000000000029
Root 5 : 11.703249323994660 Change is -0.000000000000012
Root 6 : 12.085267603607190 Change is -0.000000000000015
Root 7 : 12.857839879695230 Change is 0.000000000000044
Root 8 : 14.313669992661550 Change is 0.000000000000048
Root 9 : 14.313669992668610 Change is 0.000000000000118
Root 10 : 14.622814370111950 Change is -0.000000000000060
Root 11 : 15.198486239525450 Change is -0.000000000005190
Root 12 : 15.198486239557820 Change is -0.000000000007782
Root 13 : 15.974182980648210 Change is -0.000000000000024
Root 14 : 15.974182980677250 Change is -0.000000000000027
Root 15 : 16.599125225022830 Change is -0.000000207373840
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.261 Y2= 0.261 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= 1.706 Y2= 0.706 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= 1.002 Y2= 0.002 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= 1.008 Y2= 0.008 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= 5 X2= 1.002 Y2= 0.002 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= 1.029 Y2= 0.029 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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=-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=-1.11D-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 1.9382 3.7567 0.2873
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 -0.5316 0.2826 0.0837
7 0.0000 0.0000 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 -1.4074 -0.1242 0.0000 1.9962 0.7812
14 0.1242 -1.4074 0.0000 1.9962 0.7812
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 -0.2140 0.0458 0.2662
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 0.1959 0.0384 0.0576
7 0.0000 0.0000 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 0.6332 0.0559 0.0000 0.4041 0.4589
14 -0.0559 0.6332 0.0000 0.4041 0.4589
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 -0.1584 1.7949 0.0000
14 -1.7949 -0.1584 0.0000
15 0.2809 -1.6737 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 -1.2134 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 -0.7716 -0.7716 0.0538 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.1108 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 -0.2326 -0.2326 -3.4220 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 1.7949 0.1584
14 0.0000 0.0000 0.0000 0.0000 -0.1584 1.7949
15 0.0000 0.0000 0.0000 0.0000 -1.8504 -0.3105
<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 -157.6351 157.6351 0.0000 0.0000
14 157.6351 -157.6351 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 -0.4148 0.4148 0.2766
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 -0.1042 0.1042 0.0694
7 0.0000 0.0000 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 -0.8912 -0.0069 0.0000 0.8981 0.5987
14 -0.0069 -0.8912 0.0000 0.8981 0.5987
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 -1.7999 eV -688.85 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.79225
1B -> 2B 0.79225
1A <- 2A 0.35986
1B <- 2B -0.35986
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.00335586080
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 3.1213 eV 397.22 nm f=0.2873 <S**2>=0.000
1A -> 2A 0.92122
1B -> 2B 0.92122
1A <- 2A -0.59238
1B <- 2B -0.59238
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.8939 eV 125.31 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70349
1B -> 3B 0.70349
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7685 eV 115.14 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70517
1B -> 4B 0.70517
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.7032 eV 105.94 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70720
1B -> 3B 0.70720
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.0853 eV 102.59 nm f=0.0837 <S**2>=0.000
1A -> 2A 0.12552
1A -> 4A 0.70582
1B -> 2B 0.12552
1B -> 4B 0.70582
1A <- 2A -0.11730
1B <- 2B -0.11730
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.8578 eV 96.43 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70392
1B -> 5B -0.70392
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3137 eV 86.62 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70663
1B -> 6B -0.70734
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3137 eV 86.62 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70663
1B -> 7B -0.70734
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.6228 eV 84.79 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70702
1B -> 5B -0.70702
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.1985 eV 81.58 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.48206
1A -> 9A -0.51765
1B -> 9B 0.70217
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.1985 eV 81.58 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.51765
1A -> 9A 0.48206
1B -> 8B -0.70217
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9742 eV 77.62 nm f=0.7812 <S**2>=0.000
1A -> 6A -0.69480
1A -> 7A 0.13195
1B -> 6B -0.68956
1B -> 7B 0.15704
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 15.9742 eV 77.62 nm f=0.7812 <S**2>=0.000
1A -> 6A -0.13195
1A -> 7A -0.69480
1B -> 6B -0.15704
1B -> 7B -0.68956
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.5991 eV 74.69 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.59169
1A -> 9A -0.38722
1B -> 8B 0.25079
1B -> 9B -0.66116
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:30:28 2021, MaxMem= 33554432 cpu: 8.2
(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 Jan 19 19:30:28 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:30:28 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 Jan 19 19:30:29 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:30:29 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:30:29 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.947702967776216
Leave Link 401 at Tue Jan 19 19:30:29 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=8160401.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.935457476156802
DIIS: error= 2.57D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.935457476156802 IErMin= 1 ErrMin= 2.57D-04
ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 2.19D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.346 Goal= None Shift= 0.000
Gap= 1.346 Goal= None Shift= 0.000
RMSDP=2.67D-05 MaxDP=5.55D-04 OVMax= 9.78D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.935458474491467 Delta-E= -0.000000998335 Rises=F Damp=F
DIIS: error= 3.08D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.935458474491467 IErMin= 2 ErrMin= 3.08D-05
ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 2.19D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.570D-01 0.943D+00
Coeff: 0.570D-01 0.943D+00
Gap= 0.058 Goal= None Shift= 0.000
Gap= 0.058 Goal= None Shift= 0.000
RMSDP=1.76D-06 MaxDP=4.10D-05 DE=-9.98D-07 OVMax= 8.95D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.935460799685014 Delta-E= -0.000002325194 Rises=F Damp=F
DIIS: error= 1.56D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.935460799685014 IErMin= 1 ErrMin= 1.56D-04
ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-07 BMatP= 9.36D-07
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.058 Goal= None Shift= 0.000
Gap= 0.058 Goal= None Shift= 0.000
RMSDP=1.76D-06 MaxDP=4.10D-05 DE=-2.33D-06 OVMax= 7.38D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.935460851705032 Delta-E= -0.000000052020 Rises=F Damp=F
DIIS: error= 3.27D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.935460851705032 IErMin= 2 ErrMin= 3.27D-06
ErrMax= 3.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 9.36D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.211D-01 0.102D+01
Coeff: -0.211D-01 0.102D+01
Gap= 0.058 Goal= None Shift= 0.000
Gap= 0.058 Goal= None Shift= 0.000
RMSDP=3.71D-07 MaxDP=4.78D-06 DE=-5.20D-08 OVMax= 4.83D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.935460851755114 Delta-E= -0.000000000050 Rises=F Damp=F
DIIS: error= 5.43D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.935460851755114 IErMin= 3 ErrMin= 5.43D-07
ErrMax= 5.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-12 BMatP= 4.56D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.103D-02 0.475D-01 0.954D+00
Coeff: -0.103D-02 0.475D-01 0.954D+00
Gap= 0.058 Goal= None Shift= 0.000
Gap= 0.058 Goal= None Shift= 0.000
RMSDP=1.40D-07 MaxDP=2.94D-06 DE=-5.01D-11 OVMax= 1.79D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.935460851445241 Delta-E= 0.000000000310 Rises=F Damp=F
DIIS: error= 4.87D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.935460851755114 IErMin= 3 ErrMin= 5.43D-07
ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-10 BMatP= 5.69D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.125D-02-0.629D-01 0.955D+00 0.107D+00
Coeff: 0.125D-02-0.629D-01 0.955D+00 0.107D+00
Gap= 0.058 Goal= None Shift= 0.000
Gap= 0.058 Goal= None Shift= 0.000
RMSDP=1.26D-07 MaxDP=2.61D-06 DE= 3.10D-10 OVMax= 1.61D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.935460851759108 Delta-E= -0.000000000314 Rises=F Damp=F
DIIS: error= 3.20D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.935460851759108 IErMin= 5 ErrMin= 3.20D-08
ErrMax= 3.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 5.69D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.154D-03-0.762D-02 0.120D+00 0.152D-01 0.873D+00
Coeff: 0.154D-03-0.762D-02 0.120D+00 0.152D-01 0.873D+00
Gap= 0.058 Goal= None Shift= 0.000
Gap= 0.058 Goal= None Shift= 0.000
RMSDP=5.15D-09 MaxDP=1.19D-07 DE=-3.14D-10 OVMax= 6.87D-07
SCF Done: E(UB3LYP) = -0.935460851759 A.U. after 7 cycles
NFock= 7 Conv=0.51D-08 -V/T= 2.1602
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.062799890898D-01 PE=-2.171003770993D+00 EE= 2.557622060161D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:30:31 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 0.12383315D+02
**** Warning!!: The smallest alpha delta epsilon is 0.57719898D-01
**** Warning!!: The largest beta MO coefficient is 0.12383315D+02
**** Warning!!: The smallest beta delta epsilon is 0.57719898D-01
Leave Link 801 at Tue Jan 19 19:30:31 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.751583098575924
Root 2 : 3.027054537252806
Root 3 : 9.832607542147304
Root 4 : 10.749575420548440
Root 5 : 11.647832518354200
Root 6 : 12.067097598844030
Root 7 : 12.935796266449110
Root 8 : 14.336429143272510
Root 9 : 14.336429143281480
Root 10 : 14.678832900408490
Root 11 : 15.133977622895590
Root 12 : 15.133977818850040
Root 13 : 15.989669869494290
Root 14 : 15.989669869513650
Root 15 : 16.538210807818730
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 404776 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001220477061935
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001277120798683
Root 7 not converged, maximum delta is 0.001458321682173
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001062675186259
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.169829541326414
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.169827113992211
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.751599364731992 Change is -0.000016266156067
Root 2 : 3.026964741302391 Change is -0.000089795950415
Root 3 : 9.832534511638949 Change is -0.000073030508355
Root 4 : 10.749346691611040 Change is -0.000228728937404
Root 5 : 11.647749278639130 Change is -0.000083239715061
Root 6 : 12.066898146571110 Change is -0.000199452272920
Root 7 : 12.935319934585490 Change is -0.000476331863617
Root 8 : 14.336347810353320 Change is -0.000081332919198
Root 9 : 14.336347810362930 Change is -0.000081332918546
Root 10 : 14.678385384220410 Change is -0.000447516188074
Root 11 : 15.133908554593650 Change is -0.000069264256399
Root 12 : 15.133908558115800 Change is -0.000069064779794
Root 13 : 15.989587549823000 Change is -0.000082319671290
Root 14 : 15.989587549842100 Change is -0.000082319671546
Root 15 : 16.538125602658160 Change is -0.000085205160576
Iteration 3 Dimension 72 NMult 60 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 0.005206131246962
Root 9 not converged, maximum delta is 0.005206131246998
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.312797807416961
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.312797520652109
Root 13 not converged, maximum delta is 0.179256112188990
Root 14 not converged, maximum delta is 0.179256112189080
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.751595282763383 Change is 0.000004081968608
Root 2 : 3.026964739889594 Change is -0.000000001412798
Root 3 : 9.832534488820931 Change is -0.000000022818019
Root 4 : 10.749346577800240 Change is -0.000000113810796
Root 5 : 11.647749169183010 Change is -0.000000109456124
Root 6 : 12.066897927871990 Change is -0.000000218699114
Root 7 : 12.935319831771540 Change is -0.000000102813949
Root 8 : 14.336347810353240 Change is -0.000000000000079
Root 9 : 14.336347810362930 Change is -0.000000000000003
Root 10 : 14.678385348426760 Change is -0.000000035793655
Root 11 : 15.133908476341970 Change is -0.000000081773828
Root 12 : 15.133908476714900 Change is -0.000000077878744
Root 13 : 15.989587549824280 Change is 0.000000000001281
Root 14 : 15.989587549840870 Change is -0.000000000001233
Root 15 : 16.538125480772070 Change is -0.000000121886083
Iteration 4 Dimension 81 NMult 72 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 0.529081202307485
Root 9 not converged, maximum delta is 0.529081202307547
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.324880316780770
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.324882804971711
Root 13 not converged, maximum delta is 0.173381088571194
Root 14 not converged, maximum delta is 0.173381088571429
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.751595282763266 Change is 0.000000000000117
Root 2 : 3.026964739889485 Change is -0.000000000000109
Root 3 : 9.832534488820947 Change is 0.000000000000017
Root 4 : 10.749346577800220 Change is -0.000000000000015
Root 5 : 11.647749169182910 Change is -0.000000000000100
Root 6 : 12.066897927871890 Change is -0.000000000000103
Root 7 : 12.935319831771530 Change is -0.000000000000008
Root 8 : 14.336347484245430 Change is -0.000000326107807
Root 9 : 14.336347484245870 Change is -0.000000326117064
Root 10 : 14.678385348426790 Change is 0.000000000000030
Root 11 : 15.133908476306710 Change is -0.000000000408192
Root 12 : 15.133908476349840 Change is 0.000000000007870
Root 13 : 15.989587369486010 Change is -0.000000180338268
Root 14 : 15.989587369505160 Change is -0.000000180335712
Root 15 : 16.538125463217700 Change is -0.000000017554377
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.284 Y2= 0.284 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= 1.746 Y2= 0.746 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= 1.003 Y2= 0.003 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= 1.008 Y2= 0.008 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= 1.002 Y2= 0.002 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= 1.029 Y2= 0.029 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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 1.9333 3.7375 0.2772
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 -0.5392 0.2907 0.0859
7 0.0000 0.0000 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 -1.3940 -0.2261 0.0000 1.9943 0.7813
14 0.2261 -1.3940 0.0000 1.9943 0.7813
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 -0.2065 0.0426 0.2556
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 0.1978 0.0391 0.0588
7 0.0000 0.0000 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 0.6275 0.1018 0.0000 0.4041 0.4585
14 -0.1018 0.6275 0.0000 0.4041 0.4585
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 -0.2934 1.8084 0.0000
14 -1.8084 -0.2934 0.0000
15 0.2864 -1.7079 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 -1.1903 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 -0.7620 -0.7620 0.1058 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.1403 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 -0.2411 -0.2411 -3.4896 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 1.8084 0.2934
14 0.0000 0.0000 0.0000 0.0000 -0.2934 1.8084
15 0.0000 0.0000 0.0000 0.0000 -1.8739 -0.3142
<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 -289.1872 289.1872 0.0000 0.0000
14 289.1872 -289.1872 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 -0.3992 0.3992 0.2662
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 -0.1067 0.1067 0.0711
7 0.0000 0.0000 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 -0.8747 -0.0230 0.0000 0.8978 0.5985
14 -0.0230 -0.8747 0.0000 0.8978 0.5985
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 -1.7516 eV -707.84 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.79941
1B -> 2B 0.79941
1A <- 2A 0.37525
1B <- 2B -0.37525
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.999830796770
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 3.0270 eV 409.60 nm f=0.2772 <S**2>=0.000
1A -> 2A 0.93194
1B -> 2B 0.93194
1A <- 2A -0.60879
1B <- 2B -0.60879
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.8325 eV 126.10 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70410
1B -> 3B 0.70410
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7493 eV 115.34 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70525
1B -> 4B -0.70525
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.6477 eV 106.44 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70721
1B -> 3B 0.70721
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.0669 eV 102.75 nm f=0.0859 <S**2>=0.000
1A -> 2A 0.12537
1A -> 4A 0.70592
1B -> 2B 0.12537
1B -> 4B -0.70592
1A <- 2A -0.11781
1B <- 2B -0.11781
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.9353 eV 95.85 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70447
1B -> 5B -0.70447
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3363 eV 86.48 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70366
1B -> 6B -0.69428
1B -> 7B 0.13550
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3363 eV 86.48 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70366
1B -> 6B -0.13550
1B -> 7B -0.69428
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.6784 eV 84.47 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70700
1B -> 5B -0.70700
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.1339 eV 81.92 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.69662
1A -> 9A -0.12273
1B -> 8B -0.62575
1B -> 9B 0.32982
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.1339 eV 81.92 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.12273
1A -> 9A 0.69662
1B -> 8B 0.32982
1B -> 9B 0.62575
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9896 eV 77.54 nm f=0.7813 <S**2>=0.000
1A -> 6A -0.45922
1A -> 7A -0.53784
1B -> 6B -0.64818
1B -> 7B -0.28287
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 15.9896 eV 77.54 nm f=0.7813 <S**2>=0.000
1A -> 6A -0.53784
1A -> 7A 0.45922
1B -> 6B 0.28287
1B -> 7B -0.64818
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.5381 eV 74.97 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.62551
1A -> 9A -0.32981
1B -> 8B 0.69642
1B -> 9B -0.12258
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:30:40 2021, MaxMem= 33554432 cpu: 7.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 52 5.858151
Leave Link 108 at Tue Jan 19 19:30:40 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 Jan 19 19:30:40 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:30:40 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 Jan 19 19:30:40 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:30:40 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:30:40 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.946383458381499
Leave Link 401 at Tue Jan 19 19:30:40 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=8160374.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.933798536197214
DIIS: error= 2.35D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.933798536197214 IErMin= 1 ErrMin= 2.35D-04
ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 2.12D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.337 Goal= None Shift= 0.000
Gap= 1.337 Goal= None Shift= 0.000
RMSDP=2.37D-05 MaxDP=5.13D-04 OVMax= 9.17D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.933799426583405 Delta-E= -0.000000890386 Rises=F Damp=F
DIIS: error= 2.93D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.933799426583405 IErMin= 2 ErrMin= 2.93D-05
ErrMax= 2.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 2.12D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.505D-01 0.949D+00
Coeff: 0.505D-01 0.949D+00
Gap= 0.056 Goal= None Shift= 0.000
Gap= 0.056 Goal= None Shift= 0.000
RMSDP=1.73D-06 MaxDP=4.15D-05 DE=-8.90D-07 OVMax= 8.64D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.933803487303321 Delta-E= -0.000004060720 Rises=F Damp=F
DIIS: error= 1.75D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.933803487303321 IErMin= 1 ErrMin= 1.75D-04
ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-07 BMatP= 9.82D-07
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.056 Goal= None Shift= 0.000
Gap= 0.056 Goal= None Shift= 0.000
RMSDP=1.73D-06 MaxDP=4.15D-05 DE=-4.06D-06 OVMax= 8.49D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.933803536139219 Delta-E= -0.000000048836 Rises=F Damp=F
DIIS: error= 4.83D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.933803536139219 IErMin= 2 ErrMin= 4.83D-06
ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-10 BMatP= 9.82D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.200D-01 0.102D+01
Coeff: -0.200D-01 0.102D+01
Gap= 0.056 Goal= None Shift= 0.000
Gap= 0.056 Goal= None Shift= 0.000
RMSDP=1.35D-06 MaxDP=3.21D-05 DE=-4.88D-08 OVMax= 1.75D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.933803552132991 Delta-E= -0.000000015994 Rises=F Damp=F
DIIS: error= 2.04D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.933803552132991 IErMin= 2 ErrMin= 4.83D-06
ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-09 BMatP= 8.88D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.265D-01 0.133D+01-0.307D+00
Coeff: -0.265D-01 0.133D+01-0.307D+00
Gap= 0.056 Goal= None Shift= 0.000
Gap= 0.056 Goal= None Shift= 0.000
RMSDP=1.61D-06 MaxDP=3.55D-05 DE=-1.60D-08 OVMax= 2.23D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.933803534645585 Delta-E= 0.000000017487 Rises=F Damp=F
DIIS: error= 8.58D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.933803552132991 IErMin= 2 ErrMin= 4.83D-06
ErrMax= 8.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-10 BMatP= 8.88D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.222D-01 0.112D+01-0.281D+00 0.187D+00
Coeff: -0.222D-01 0.112D+01-0.281D+00 0.187D+00
Gap= 0.056 Goal= None Shift= 0.000
Gap= 0.056 Goal= None Shift= 0.000
RMSDP=3.60D-07 MaxDP=8.88D-06 DE= 1.75D-08 OVMax= 5.48D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.933803534591704 Delta-E= 0.000000000054 Rises=F Damp=F
DIIS: error= 7.48D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 3 EnMin=-0.933803552132991 IErMin= 2 ErrMin= 4.83D-06
ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-10 BMatP= 8.88D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.158D-02-0.828D-01-0.534D-01 0.562D+00 0.573D+00
Coeff: 0.158D-02-0.828D-01-0.534D-01 0.562D+00 0.573D+00
Gap= 0.056 Goal= None Shift= 0.000
Gap= 0.056 Goal= None Shift= 0.000
RMSDP=1.88D-07 MaxDP=5.19D-06 DE= 5.39D-11 OVMax= 3.16D-05
Cycle 8 Pass 1 IDiag 1:
E=-0.933803535152647 Delta-E= -0.000000000561 Rises=F Damp=F
DIIS: error= 7.42D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 3 EnMin=-0.933803552132991 IErMin= 6 ErrMin= 7.42D-09
ErrMax= 7.42D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-15 BMatP= 8.32D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.715D-04-0.361D-02-0.250D-02 0.257D-01 0.263D-01 0.954D+00
Coeff: 0.715D-04-0.361D-02-0.250D-02 0.257D-01 0.263D-01 0.954D+00
Gap= 0.056 Goal= None Shift= 0.000
Gap= 0.056 Goal= None Shift= 0.000
RMSDP=4.58D-10 MaxDP=1.26D-08 DE=-5.61D-10 OVMax= 2.41D-08
SCF Done: E(UB3LYP) = -0.933803535153 A.U. after 8 cycles
NFock= 8 Conv=0.46D-09 -V/T= 2.1548
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.086589980573D-01 PE=-2.166128104402D+00 EE= 2.529632458405D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:30:43 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 0.12388262D+02
**** Warning!!: The smallest alpha delta epsilon is 0.55715416D-01
**** Warning!!: The largest beta MO coefficient is 0.12388262D+02
**** Warning!!: The smallest beta delta epsilon is 0.55715416D-01
Leave Link 801 at Tue Jan 19 19:30:43 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 11 was old state 12
New state 12 was old state 11
Excitation Energies [eV] at current iteration:
Root 1 : -1.703981362712478
Root 2 : 2.935381751106819
Root 3 : 9.773947556561206
Root 4 : 10.731545603986690
Root 5 : 11.591772127644940
Root 6 : 12.050332920904190
Root 7 : 13.021481301207660
Root 8 : 14.357261005691040
Root 9 : 14.357261005698150
Root 10 : 14.747430835227690
Root 11 : 15.073816381356380
Root 12 : 15.073818250699270
Root 13 : 16.004014359128120
Root 14 : 16.004014359146090
Root 15 : 16.481526634020310
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001208155893533
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001295939869212
Root 7 not converged, maximum delta is 0.001514503763762
Root 8 not converged, maximum delta is 0.407461722054294
Root 9 not converged, maximum delta is 0.407461722054111
Root 10 not converged, maximum delta is 0.001257013626535
Root 11 not converged, maximum delta is 0.062252543091796
Root 12 not converged, maximum delta is 0.062222041523838
Root 13 not converged, maximum delta is 0.177398966194006
Root 14 not converged, maximum delta is 0.177398966193769
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.703993190756416 Change is -0.000011828043937
Root 2 : 2.935296283335131 Change is -0.000085467771689
Root 3 : 9.773871180466362 Change is -0.000076376094844
Root 4 : 10.731314940639170 Change is -0.000230663347524
Root 5 : 11.591678488676010 Change is -0.000093638968927
Root 6 : 12.050140975195550 Change is -0.000191945708640
Root 7 : 13.021035953767590 Change is -0.000445347440069
Root 8 : 14.357218043690230 Change is -0.000042962000818
Root 9 : 14.357218043693120 Change is -0.000042962005032
Root 10 : 14.746942967798220 Change is -0.000487867429471
Root 11 : 15.073715280848920 Change is -0.000101100507461
Root 12 : 15.073715380713780 Change is -0.000102869985482
Root 13 : 16.003943705514650 Change is -0.000070653613473
Root 14 : 16.003943705530020 Change is -0.000070653616071
Root 15 : 16.481462984450350 Change is -0.000063649569961
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 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 0.554868982064361
Root 9 not converged, maximum delta is 0.554868982064112
Root 10 has converged.
Root 11 not converged, maximum delta is 0.014291538195545
Root 12 not converged, maximum delta is 0.014250963408174
Root 13 not converged, maximum delta is 0.185073034218497
Root 14 not converged, maximum delta is 0.185073034218242
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.703988619534067 Change is 0.000004571222349
Root 2 : 2.935296281222709 Change is -0.000000002112422
Root 3 : 9.773871153446631 Change is -0.000000027019729
Root 4 : 10.731314828069010 Change is -0.000000112570154
Root 5 : 11.591678473167760 Change is -0.000000015508247
Root 6 : 12.050140726558730 Change is -0.000000248636816
Root 7 : 13.021035711099350 Change is -0.000000242668239
Root 8 : 14.357217981934210 Change is -0.000000061756019
Root 9 : 14.357217981939630 Change is -0.000000061753493
Root 10 : 14.746942641907850 Change is -0.000000325890366
Root 11 : 15.073715099523120 Change is -0.000000181325802
Root 12 : 15.073715238560610 Change is -0.000000142153173
Root 13 : 16.003943426608150 Change is -0.000000278906499
Root 14 : 16.003943426626090 Change is -0.000000278903929
Root 15 : 16.481462740352960 Change is -0.000000244097396
Iteration 4 Dimension 82 NMult 80 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 0.461691761831091
Root 9 not converged, maximum delta is 0.461691761830878
Root 10 has converged.
Root 11 not converged, maximum delta is 0.010747481480870
Root 12 not converged, maximum delta is 0.010755152987550
Root 13 not converged, maximum delta is 0.276292186713255
Root 14 not converged, maximum delta is 0.276292186713031
Root 15 not converged, maximum delta is 0.005007510185874
Excitation Energies [eV] at current iteration:
Root 1 : -1.703988619534284 Change is -0.000000000000217
Root 2 : 2.935296281220692 Change is -0.000000000002017
Root 3 : 9.773871153446615 Change is -0.000000000000017
Root 4 : 10.731314828069050 Change is 0.000000000000038
Root 5 : 11.591678473167750 Change is -0.000000000000006
Root 6 : 12.050140726558620 Change is -0.000000000000109
Root 7 : 13.021035711099370 Change is 0.000000000000018
Root 8 : 14.357217981935200 Change is 0.000000000000997
Root 9 : 14.357217981939660 Change is 0.000000000000033
Root 10 : 14.746942641907810 Change is -0.000000000000042
Root 11 : 15.073715098863300 Change is -0.000000000659817
Root 12 : 15.073715101219540 Change is -0.000000137341076
Root 13 : 16.003943426611120 Change is 0.000000000002964
Root 14 : 16.003943426623580 Change is -0.000000000002507
Root 15 : 16.481462496114970 Change is -0.000000244237988
Iteration 5 Dimension 85 NMult 82 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 0.085566216452208
Root 9 not converged, maximum delta is 0.085566216452240
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.198020210569522
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.198019807791614
Root 13 not converged, maximum delta is 0.273547943777981
Root 14 not converged, maximum delta is 0.273547943777794
Root 15 not converged, maximum delta is 0.001976217931945
Excitation Energies [eV] at current iteration:
Root 1 : -1.703988619534260 Change is 0.000000000000024
Root 2 : 2.935296281221504 Change is 0.000000000000812
Root 3 : 9.773871153446681 Change is 0.000000000000066
Root 4 : 10.731314828068990 Change is -0.000000000000062
Root 5 : 11.591678473167790 Change is 0.000000000000035
Root 6 : 12.050140726558530 Change is -0.000000000000095
Root 7 : 13.021035711099450 Change is 0.000000000000083
Root 8 : 14.357217981935970 Change is 0.000000000000767
Root 9 : 14.357217981938950 Change is -0.000000000000710
Root 10 : 14.746942641907820 Change is 0.000000000000015
Root 11 : 15.073715098847990 Change is -0.000000002371540
Root 12 : 15.073715098860770 Change is -0.000000000002529
Root 13 : 16.003943426608580 Change is -0.000000000002535
Root 14 : 16.003943426626210 Change is 0.000000000002631
Root 15 : 16.481462401629490 Change is -0.000000094485475
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.307 Y2= 0.307 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= 1.787 Y2= 0.787 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= 1.003 Y2= 0.003 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= 1.008 Y2= 0.008 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= 5 X2= 1.002 Y2= 0.002 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= 1.029 Y2= 0.029 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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=-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=-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=-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 1.9279 3.7169 0.2673
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 -0.5461 0.2982 0.0880
7 0.0000 0.0000 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 -1.4040 -0.1456 0.0000 1.9924 0.7812
14 0.1456 -1.4040 0.0000 1.9924 0.7812
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 -0.1992 0.0397 0.2452
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 0.1995 0.0398 0.0599
7 0.0000 0.0000 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 0.6324 0.0656 0.0000 0.4042 0.4582
14 -0.0656 0.6324 0.0000 0.4042 0.4582
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 -0.1921 1.8523 0.0000
14 -1.8523 -0.1921 0.0000
15 0.3096 -1.7390 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 -1.1668 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 -0.7533 -0.7533 0.1508 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.1687 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 -0.2472 -0.2472 -3.5582 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 1.8523 0.1921
14 0.0000 0.0000 0.0000 0.0000 -0.1921 1.8523
15 0.0000 0.0000 0.0000 0.0000 -1.8945 -0.3373
<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 -190.7047 190.7047 0.0000 0.0000
14 190.7047 -190.7047 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 -0.3840 0.3840 0.2560
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 -0.1089 0.1089 0.0726
7 0.0000 0.0000 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 -0.8879 -0.0095 0.0000 0.8974 0.5983
14 -0.0095 -0.8879 0.0000 0.8974 0.5983
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 -1.7040 eV -727.61 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.80680
1B -> 2B 0.80680
1A <- 2A 0.39064
1B <- 2B -0.39064
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.996423967405
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 2.9353 eV 422.39 nm f=0.2673 <S**2>=0.000
1A -> 2A 0.94293
1B -> 2B 0.94293
1A <- 2A -0.62538
1B <- 2B -0.62538
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.7739 eV 126.85 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70464
1B -> 3B 0.70464
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7313 eV 115.53 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70531
1B -> 4B 0.70531
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.5917 eV 106.96 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70722
1B -> 3B 0.70722
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.0501 eV 102.89 nm f=0.0880 <S**2>=0.000
1A -> 2A 0.12527
1A -> 4A 0.70602
1B -> 2B 0.12527
1B -> 4B 0.70602
1A <- 2A -0.11834
1B <- 2B -0.11834
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.0210 eV 95.22 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70496
1B -> 5B -0.70496
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3572 eV 86.36 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.30439
1A -> 7A 0.63853
1B -> 6B -0.60960
1B -> 7B -0.35884
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3572 eV 86.36 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.63853
1A -> 7A 0.30439
1B -> 6B -0.35884
1B -> 7B 0.60960
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.7469 eV 84.07 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70699
1B -> 5B -0.70699
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.0737 eV 82.25 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.58152
1A -> 9A 0.40271
1B -> 8B 0.70350
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.0737 eV 82.25 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.40271
1A -> 9A 0.58152
1B -> 9B -0.70350
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0039 eV 77.47 nm f=0.7812 <S**2>=0.000
1A -> 6A 0.17307
1A -> 7A -0.68570
1B -> 6B -0.69817
1B -> 7B 0.11270
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0039 eV 77.47 nm f=0.7812 <S**2>=0.000
1A -> 6A -0.68570
1A -> 7A -0.17307
1B -> 6B -0.11270
1B -> 7B -0.69817
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.4815 eV 75.23 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.69427
1A -> 9A 0.13427
1B -> 8B -0.67338
1B -> 9B -0.21587
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:30:52 2021, MaxMem= 33554432 cpu: 7.7
(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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:30:52 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= 1.78D-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 Jan 19 19:30:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:30:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.945141908081553
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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=8160374.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.932230288346310
DIIS: error= 2.14D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.932230288346310 IErMin= 1 ErrMin= 2.14D-04
ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.95D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.328 Goal= None Shift= 0.000
Gap= 1.328 Goal= None Shift= 0.000
RMSDP=2.04D-05 MaxDP=4.70D-04 OVMax= 8.57D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.932231076211019 Delta-E= -0.000000787865 Rises=F Damp=F
DIIS: error= 2.78D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.932231076211019 IErMin= 2 ErrMin= 2.78D-05
ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.95D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.459D-01 0.954D+00
Coeff: 0.459D-01 0.954D+00
Gap= 0.054 Goal= None Shift= 0.000
Gap= 0.054 Goal= None Shift= 0.000
RMSDP=1.72D-06 MaxDP=3.84D-05 DE=-7.88D-07 OVMax= 8.16D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.932235132573204 Delta-E= -0.000004056362 Rises=F Damp=F
DIIS: error= 1.73D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.932235132573204 IErMin= 1 ErrMin= 1.73D-04
ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-07 BMatP= 8.50D-07
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.054 Goal= None Shift= 0.000
Gap= 0.054 Goal= None Shift= 0.000
RMSDP=1.72D-06 MaxDP=3.84D-05 DE=-4.06D-06 OVMax= 8.29D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.932235174865673 Delta-E= -0.000000042292 Rises=F Damp=F
DIIS: error= 3.21D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.932235174865673 IErMin= 2 ErrMin= 3.21D-06
ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-10 BMatP= 8.50D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.211D-01 0.102D+01
Coeff: -0.211D-01 0.102D+01
Gap= 0.054 Goal= None Shift= 0.000
Gap= 0.054 Goal= None Shift= 0.000
RMSDP=2.86D-07 MaxDP=6.38D-06 DE=-4.23D-08 OVMax= 4.83D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.932235174938808 Delta-E= -0.000000000073 Rises=F Damp=F
DIIS: error= 1.06D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.932235174938808 IErMin= 3 ErrMin= 1.06D-07
ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-13 BMatP= 5.00D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.110D-02-0.583D-01 0.106D+01
Coeff: 0.110D-02-0.583D-01 0.106D+01
Gap= 0.054 Goal= None Shift= 0.000
Gap= 0.054 Goal= None Shift= 0.000
RMSDP=1.24D-08 MaxDP=3.04D-07 DE=-7.31D-11 OVMax= 3.16D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.932235174938876 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 6.67D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.932235174938876 IErMin= 4 ErrMin= 6.67D-08
ErrMax= 6.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-14 BMatP= 4.78D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.594D-03-0.313D-01 0.565D+00 0.465D+00
Coeff: 0.594D-03-0.313D-01 0.565D+00 0.465D+00
Gap= 0.054 Goal= None Shift= 0.000
Gap= 0.054 Goal= None Shift= 0.000
RMSDP=9.00D-09 MaxDP=1.90D-07 DE=-6.77D-14 OVMax= 1.15D-06
SCF Done: E(UB3LYP) = -0.932235174939 A.U. after 6 cycles
NFock= 6 Conv=0.90D-08 -V/T= 2.1495
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.110028666586D-01 PE=-2.161490595689D+00 EE= 2.502597894596D-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 0.12390997D+02
**** Warning!!: The smallest alpha delta epsilon is 0.53817605D-01
**** Warning!!: The largest beta MO coefficient is 0.12390997D+02
**** Warning!!: The smallest beta delta epsilon is 0.53817605D-01
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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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 809553 trying DSYEV.
Excitation Energies [eV] at current iteration:
Root 1 : -1.657094390091434
Root 2 : 2.846312057419172
Root 3 : 9.718270621983823
Root 4 : 10.714666528990560
Root 5 : 11.535796174212820
Root 6 : 12.035304576006770
Root 7 : 13.113368919290150
Root 8 : 14.376316040559030
Root 9 : 14.376316040567880
Root 10 : 14.826383964936590
Root 11 : 15.017849122146180
Root 12 : 15.017849178647640
Root 13 : 16.017158445021630
Root 14 : 16.017158445041430
Root 15 : 16.429057106166060
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001221991986850
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001618729727862
Root 7 not converged, maximum delta is 0.001492341568862
Root 8 not converged, maximum delta is 0.303513000813002
Root 9 not converged, maximum delta is 0.303513000812888
Root 10 not converged, maximum delta is 0.001373201965310
Root 11 not converged, maximum delta is 0.210483352562108
Root 12 not converged, maximum delta is 0.210484468374705
Root 13 not converged, maximum delta is 0.015066988161638
Root 14 not converged, maximum delta is 0.015066988161988
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.657104717389878 Change is -0.000010327298444
Root 2 : 2.846221383962432 Change is -0.000090673456740
Root 3 : 9.718192880051900 Change is -0.000077741931922
Root 4 : 10.714436550553670 Change is -0.000229978436889
Root 5 : 11.535705011114210 Change is -0.000091163098614
Root 6 : 12.035025323439880 Change is -0.000279252566892
Root 7 : 13.113028273904990 Change is -0.000340645385160
Root 8 : 14.376243007286960 Change is -0.000073033272070
Root 9 : 14.376243007292910 Change is -0.000073033274967
Root 10 : 14.825953104579300 Change is -0.000430860357293
Root 11 : 15.017762393787870 Change is -0.000086728358315
Root 12 : 15.017762412619330 Change is -0.000086766028309
Root 13 : 16.017122452979110 Change is -0.000035992042528
Root 14 : 16.017122453029430 Change is -0.000035992012000
Root 15 : 16.429006169434600 Change is -0.000050936731461
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 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 0.307472907434749
Root 9 not converged, maximum delta is 0.307472907441677
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.261197746949038
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.261197317532485
Root 13 not converged, maximum delta is 0.043541271344264
Root 14 not converged, maximum delta is 0.043541270922372
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.657099942101512 Change is 0.000004775288366
Root 2 : 2.846221378177333 Change is -0.000000005785098
Root 3 : 9.718192861778620 Change is -0.000000018273280
Root 4 : 10.714436441513220 Change is -0.000000109040450
Root 5 : 11.535704997670210 Change is -0.000000013444001
Root 6 : 12.035025265530250 Change is -0.000000057909634
Root 7 : 13.113027742542100 Change is -0.000000531362886
Root 8 : 14.376242873206020 Change is -0.000000134080942
Root 9 : 14.376242873214720 Change is -0.000000134078193
Root 10 : 14.825953033716270 Change is -0.000000070863036
Root 11 : 15.017762331428320 Change is -0.000000081191010
Root 12 : 15.017762331480410 Change is -0.000000062307452
Root 13 : 16.017122378718420 Change is -0.000000074260686
Root 14 : 16.017122382454040 Change is -0.000000070575391
Root 15 : 16.429006148820910 Change is -0.000000020613688
Iteration 4 Dimension 82 NMult 80 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 0.093218013093991
Root 9 not converged, maximum delta is 0.093218013100843
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.370206102639975
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.370206590281992
Root 13 not converged, maximum delta is 0.090355110997102
Root 14 not converged, maximum delta is 0.090355110579084
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.657099942100322 Change is 0.000000000001191
Root 2 : 2.846221378177073 Change is -0.000000000000260
Root 3 : 9.718192861778588 Change is -0.000000000000033
Root 4 : 10.714436441513180 Change is -0.000000000000038
Root 5 : 11.535704997670210 Change is 0.000000000000000
Root 6 : 12.035025265530310 Change is 0.000000000000062
Root 7 : 13.113027742542120 Change is 0.000000000000018
Root 8 : 14.376242873205920 Change is -0.000000000000103
Root 9 : 14.376242873214850 Change is 0.000000000000130
Root 10 : 14.825953033716230 Change is -0.000000000000039
Root 11 : 15.017762331417520 Change is -0.000000000062890
Root 12 : 15.017762331423330 Change is -0.000000000004994
Root 13 : 16.017122378718190 Change is -0.000000000000227
Root 14 : 16.017122378730670 Change is -0.000000003723370
Root 15 : 16.429006140875900 Change is -0.000000007945008
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.332 Y2= 0.332 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= 1.829 Y2= 0.829 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= 1.002 Y2= 0.002 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= 1.009 Y2= 0.009 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= 1.002 Y2= 0.002 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= 1.029 Y2= 0.029 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 12 X2= 1.001 Y2= 0.001 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= 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= 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-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 1.9222 3.6948 0.2576
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 -0.5523 0.3051 0.0900
7 0.0000 0.0000 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 -1.3487 -0.4141 0.0000 1.9904 0.7810
14 0.4141 -1.3487 0.0000 1.9904 0.7810
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 -0.1920 0.0369 0.2350
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 0.2009 0.0404 0.0608
7 0.0000 0.0000 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 0.6079 0.1866 0.0000 0.4043 0.4579
14 -0.1866 0.6079 0.0000 0.4043 0.4579
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 -0.5554 1.8092 0.0000
14 -1.8092 -0.5554 0.0000
15 0.3158 -1.7729 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 -1.1430 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 -0.7457 -0.7457 0.1885 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.1960 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 -0.2508 -0.2508 -3.6280 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 1.8092 0.5554
14 0.0000 0.0000 0.0000 0.0000 -0.5554 1.8092
15 0.0000 0.0000 0.0000 0.0000 -1.9188 -0.3418
<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 0.0000 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 -529.7515 529.7516 0.0000 0.0000
14 529.7516 -529.7516 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 -0.3691 0.3691 0.2461
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 -0.1110 0.1110 0.0740
7 0.0000 0.0000 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 -0.8198 -0.0773 0.0000 0.8971 0.5981
14 -0.0773 -0.8198 0.0000 0.8971 0.5981
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 -1.6571 eV -748.20 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.81443
1B -> 2B 0.81443
1A <- 2A 0.40606
1B <- 2B -0.40606
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.993132479927
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 2.8462 eV 435.61 nm f=0.2576 <S**2>=0.000
1A -> 2A 0.95420
1B -> 2B 0.95420
1A <- 2A -0.64214
1B <- 2B -0.64214
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.7182 eV 127.58 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70511
1B -> 3B 0.70511
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7144 eV 115.72 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70538
1B -> 4B 0.70538
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.5357 eV 107.48 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70724
1B -> 3B 0.70724
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.0350 eV 103.02 nm f=0.0900 <S**2>=0.000
1A -> 2A 0.12524
1A -> 4A 0.70610
1B -> 2B 0.12524
1B -> 4B 0.70610
1A <- 2A -0.11888
1B <- 2B -0.11888
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.1130 eV 94.55 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70538
1B -> 5B -0.70538
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3762 eV 86.24 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.69859
1A -> 7A 0.11110
1B -> 6B -0.38286
1B -> 7B -0.59481
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3762 eV 86.24 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.11110
1A -> 7A -0.69859
1B -> 6B 0.59481
1B -> 7B -0.38286
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.8260 eV 83.63 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70699
1B -> 5B -0.70699
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 15.0178 eV 82.56 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.23046
1A -> 9A -0.66875
1B -> 8B 0.22897
1B -> 9B 0.66927
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.0178 eV 82.56 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.66875
1A -> 9A 0.23046
1B -> 8B 0.66927
1B -> 9B -0.22897
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0171 eV 77.41 nm f=0.7810 <S**2>=0.000
1A -> 6A -0.67777
1A -> 7A -0.20192
1B -> 6B -0.45761
1B -> 7B -0.53920
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0171 eV 77.41 nm f=0.7810 <S**2>=0.000
1A -> 6A 0.20192
1A -> 7A -0.67777
1B -> 6B -0.53920
1B -> 7B 0.45761
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.4290 eV 75.47 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.43253
1A -> 9A -0.55942
1B -> 8B -0.43128
1B -> 9B -0.56039
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:31:02 2021, MaxMem= 33554432 cpu: 6.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 54 6.047124
Leave Link 108 at Tue Jan 19 19:31:02 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 3.200000( 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 Jan 19 19:31:02 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:31:02 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 Jan 19 19:31:02 2021, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:31:02 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:31:02 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.943975536123367
Leave Link 401 at Tue Jan 19 19:31:03 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=8160320.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.930747879116183
DIIS: error= 1.95D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.930747879116183 IErMin= 1 ErrMin= 1.95D-04
ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 1.77D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.320 Goal= None Shift= 0.000
Gap= 1.320 Goal= None Shift= 0.000
RMSDP=1.93D-05 MaxDP=4.29D-04 OVMax= 7.99D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.930748578450209 Delta-E= -0.000000699334 Rises=F Damp=F
DIIS: error= 2.63D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.930748578450209 IErMin= 2 ErrMin= 2.63D-05
ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 1.77D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.418D-01 0.958D+00
Coeff: 0.418D-01 0.958D+00
Gap= 0.052 Goal= None Shift= 0.000
Gap= 0.052 Goal= None Shift= 0.000
RMSDP=1.94D-06 MaxDP=5.54D-05 DE=-6.99D-07 OVMax= 1.38D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.930751000945234 Delta-E= -0.000002422495 Rises=F Damp=F
DIIS: error= 1.50D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.930751000945234 IErMin= 1 ErrMin= 1.50D-04
ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-07 BMatP= 6.90D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.052 Goal= None Shift= 0.000
Gap= 0.052 Goal= None Shift= 0.000
RMSDP=1.94D-06 MaxDP=5.54D-05 DE=-2.42D-06 OVMax= 1.23D-03
Cycle 4 Pass 1 IDiag 1:
E=-0.930749500816622 Delta-E= 0.000001500129 Rises=F Damp=F
DIIS: error= 3.44D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.930751000945234 IErMin= 1 ErrMin= 1.50D-04
ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 6.90D-07
IDIUse=3 WtCom= 3.50D-01 WtEn= 6.50D-01
Coeff-Com: 0.730D+00 0.270D+00
Coeff-En: 0.940D+00 0.596D-01
Coeff: 0.867D+00 0.133D+00
Gap= 0.052 Goal= None Shift= 0.000
Gap= 0.052 Goal= None Shift= 0.000
RMSDP=1.39D-05 MaxDP=2.90D-04 DE= 1.50D-06 OVMax= 1.77D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.930750547297891 Delta-E= -0.000001046481 Rises=F Damp=F
DIIS: error= 1.98D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin=-0.930751000945234 IErMin= 1 ErrMin= 1.50D-04
ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-07 BMatP= 6.90D-07
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: -0.222D-01 0.371D+00 0.651D+00
Coeff-En: 0.000D+00 0.352D+00 0.648D+00
Coeff: -0.222D-01 0.371D+00 0.651D+00
Gap= 0.052 Goal= None Shift= 0.000
Gap= 0.052 Goal= None Shift= 0.000
RMSDP=5.07D-06 MaxDP=1.09D-04 DE=-1.05D-06 OVMax= 6.48D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.930751061494314 Delta-E= -0.000000514196 Rises=F Damp=F
DIIS: error= 4.85D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.930751061494314 IErMin= 4 ErrMin= 4.85D-07
ErrMax= 4.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-12 BMatP= 6.90D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.468D-03-0.109D-01-0.190D-01 0.103D+01
Coeff: 0.468D-03-0.109D-01-0.190D-01 0.103D+01
Gap= 0.052 Goal= None Shift= 0.000
Gap= 0.052 Goal= None Shift= 0.000
RMSDP=1.41D-07 MaxDP=3.00D-06 DE=-5.14D-07 OVMax= 1.81D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.930751061671562 Delta-E= -0.000000000177 Rises=F Damp=F
DIIS: error= 1.99D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.930751061671562 IErMin= 4 ErrMin= 4.85D-07
ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-11 BMatP= 4.59D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-02-0.231D-01-0.402D-01 0.137D+01-0.311D+00
Coeff: 0.113D-02-0.231D-01-0.402D-01 0.137D+01-0.311D+00
Gap= 0.052 Goal= None Shift= 0.000
Gap= 0.052 Goal= None Shift= 0.000
RMSDP=1.82D-07 MaxDP=3.74D-06 DE=-1.77D-10 OVMax= 2.32D-05
Cycle 8 Pass 1 IDiag 1:
E=-0.930751061484523 Delta-E= 0.000000000187 Rises=F Damp=F
DIIS: error= 1.27D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.930751061671562 IErMin= 6 ErrMin= 1.27D-08
ErrMax= 1.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-15 BMatP= 4.59D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.550D-04 0.119D-02 0.207D-02-0.782D-01 0.111D-01 0.106D+01
Coeff: -0.550D-04 0.119D-02 0.207D-02-0.782D-01 0.111D-01 0.106D+01
Gap= 0.052 Goal= None Shift= 0.000
Gap= 0.052 Goal= None Shift= 0.000
RMSDP=1.17D-09 MaxDP=2.85D-08 DE= 1.87D-10 OVMax= 1.48D-07
SCF Done: E(UB3LYP) = -0.930751061485 A.U. after 8 cycles
NFock= 8 Conv=0.12D-08 -V/T= 2.1444
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.133069785105D-01 PE=-2.157073991255D+00 EE= 2.476480735760D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:31:04 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 0.12391633D+02
**** Warning!!: The smallest alpha delta epsilon is 0.52020185D-01
**** Warning!!: The largest beta MO coefficient is 0.12391633D+02
**** Warning!!: The smallest beta delta epsilon is 0.52020185D-01
Leave Link 801 at Tue Jan 19 19:31:04 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 : -1.610974722152833
Root 2 : 2.759745300108440
Root 3 : 9.665784052393999
Root 4 : 10.698951441660230
Root 5 : 11.480539993786830
Root 6 : 12.021836822257860
Root 7 : 13.209638509456440
Root 8 : 14.393438176990610
Root 9 : 14.393438177001070
Root 10 : 14.913149729478690
Root 11 : 14.966005390358640
Root 12 : 14.966006099071500
Root 13 : 16.029092846639750
Root 14 : 16.029092846768320
Root 15 : 16.380657112971350
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001240104139262
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001522478167021
Root 7 not converged, maximum delta is 0.001479269148659
Root 8 not converged, maximum delta is 0.065096290702361
Root 9 not converged, maximum delta is 0.065096290708039
Root 10 not converged, maximum delta is 0.001433416199191
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.093490622334203
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.093503066378069
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.376118147646294
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.376118147636264
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.610985493836892 Change is -0.000010771684060
Root 2 : 2.759662288589946 Change is -0.000083011518494
Root 3 : 9.665706093942855 Change is -0.000077958451143
Root 4 : 10.698724287714590 Change is -0.000227153945634
Root 5 : 11.480453746677040 Change is -0.000086247109795
Root 6 : 12.021570537735930 Change is -0.000266284521935
Root 7 : 13.209263861650410 Change is -0.000374647806036
Root 8 : 14.393397439669810 Change is -0.000040737320798
Root 9 : 14.393397439675870 Change is -0.000040737325200
Root 10 : 14.912729657273560 Change is -0.000420072205132
Root 11 : 14.965879873253520 Change is -0.000126225817984
Root 12 : 14.965880064418220 Change is -0.000125325940418
Root 13 : 16.029015103142080 Change is -0.000077743626240
Root 14 : 16.029015103157580 Change is -0.000077743482165
Root 15 : 16.380592574676830 Change is -0.000064538294518
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 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 0.033814117422191
Root 9 not converged, maximum delta is 0.033814117421740
Root 10 has converged.
New state 11 was old state 12
Root 11 not converged, maximum delta is 0.255873140820073
New state 12 was old state 11
Root 12 not converged, maximum delta is 0.255830785490885
Root 13 not converged, maximum delta is 0.433660613150209
Root 14 not converged, maximum delta is 0.433660613150191
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.610980900828249 Change is 0.000004593008643
Root 2 : 2.759662284121540 Change is -0.000000004468406
Root 3 : 9.665706035946101 Change is -0.000000057996755
Root 4 : 10.698724182238780 Change is -0.000000105475814
Root 5 : 11.480453721333420 Change is -0.000000025343615
Root 6 : 12.021570486182120 Change is -0.000000051553807
Root 7 : 13.209263710317310 Change is -0.000000151333091
Root 8 : 14.393397318634950 Change is -0.000000121034857
Root 9 : 14.393397318640140 Change is -0.000000121035733
Root 10 : 14.912729485760310 Change is -0.000000171513250
Root 11 : 14.965879580864940 Change is -0.000000483553283
Root 12 : 14.965879720537040 Change is -0.000000152716482
Root 13 : 16.029014934851690 Change is -0.000000168290387
Root 14 : 16.029014934854080 Change is -0.000000168303502
Root 15 : 16.380592539998980 Change is -0.000000034677853
Iteration 4 Dimension 82 NMult 80 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.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.267932474428894
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.267932474428965
Root 10 has converged.
Root 11 not converged, maximum delta is 0.041413406274461
Root 12 not converged, maximum delta is 0.041433480122374
Root 13 not converged, maximum delta is 0.450251652217569
Root 14 not converged, maximum delta is 0.450251652217546
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.610980900827867 Change is 0.000000000000383
Root 2 : 2.759662284123178 Change is 0.000000000001638
Root 3 : 9.665706035946144 Change is 0.000000000000042
Root 4 : 10.698724182238870 Change is 0.000000000000092
Root 5 : 11.480453721333380 Change is -0.000000000000036
Root 6 : 12.021570486182270 Change is 0.000000000000151
Root 7 : 13.209263710317300 Change is -0.000000000000014
Root 8 : 14.393397318637260 Change is -0.000000000002873
Root 9 : 14.393397318637400 Change is 0.000000000002444
Root 10 : 14.912729485760240 Change is -0.000000000000066
Root 11 : 14.965879579941300 Change is -0.000000000923644
Root 12 : 14.965879580713970 Change is -0.000000139823073
Root 13 : 16.029014934844850 Change is -0.000000000006843
Root 14 : 16.029014934860740 Change is 0.000000000006661
Root 15 : 16.380592467259880 Change is -0.000000072739094
Iteration 5 Dimension 83 NMult 82 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 0.483112916234636
Root 9 not converged, maximum delta is 0.483112916234527
Root 10 has converged.
Root 11 not converged, maximum delta is 0.376740871716146
Root 12 not converged, maximum delta is 0.376740547309949
Root 13 not converged, maximum delta is 0.439626098480060
Root 14 not converged, maximum delta is 0.439626098480056
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.610980900824371 Change is 0.000000000003496
Root 2 : 2.759662284122493 Change is -0.000000000000685
Root 3 : 9.665706035946299 Change is 0.000000000000154
Root 4 : 10.698724182238870 Change is 0.000000000000000
Root 5 : 11.480453721333530 Change is 0.000000000000144
Root 6 : 12.021570486182260 Change is -0.000000000000014
Root 7 : 13.209263710317350 Change is 0.000000000000050
Root 8 : 14.393397318633710 Change is -0.000000000003553
Root 9 : 14.393397318640950 Change is 0.000000000003553
Root 10 : 14.912729485760240 Change is -0.000000000000003
Root 11 : 14.965879579924460 Change is -0.000000000016839
Root 12 : 14.965879579971030 Change is -0.000000000742939
Root 13 : 16.029014934850580 Change is 0.000000000005734
Root 14 : 16.029014934854930 Change is -0.000000000005816
Root 15 : 16.380592461658130 Change is -0.000000005601747
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.357 Y2= 0.357 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= 1.873 Y2= 0.873 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= 1.002 Y2= 0.002 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= 1.009 Y2= 0.009 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= 1.002 Y2= 0.002 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= 1.030 Y2= 0.030 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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= 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 1.9161 3.6714 0.2482
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 -0.5579 0.3112 0.0917
7 0.0000 0.0000 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 -1.2470 0.6582 0.0000 1.9883 0.7808
14 -0.6582 -1.2470 0.0000 1.9883 0.7808
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 -0.1850 0.0342 0.2251
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 0.2021 0.0408 0.0616
7 0.0000 0.0000 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 0.5624 -0.2969 0.0000 0.4045 0.4578
14 0.2969 0.5624 0.0000 0.4045 0.4578
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 0.8976 1.7006 0.0000
14 -1.7006 0.8976 0.0000
15 0.3212 -1.8068 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 -1.1190 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 -0.7391 -0.7391 0.2189 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2219 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 -0.2524 -0.2524 -3.6987 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 1.7006 -0.8976
14 0.0000 0.0000 0.0000 0.0000 0.8976 1.7006
15 0.0000 0.0000 0.0000 0.0000 -1.9437 -0.3455
<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
13 791.5694 -791.5694 0.0000 0.0000
14 -791.5694 791.5694 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 -0.3545 0.3545 0.2364
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 -0.1127 0.1127 0.0752
7 0.0000 0.0000 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 -0.7014 -0.1954 0.0000 0.8968 0.5979
14 -0.1954 -0.7014 0.0000 0.8968 0.5979
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 -1.6110 eV -769.62 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.82229
1B -> 2B 0.82229
1A <- 2A 0.42151
1B <- 2B -0.42151
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.989953522818
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 2.7597 eV 449.27 nm f=0.2482 <S**2>=0.000
1A -> 2A 0.96575
1B -> 2B 0.96575
1A <- 2A -0.65909
1B <- 2B -0.65909
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.6657 eV 128.27 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70550
1B -> 3B 0.70550
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6987 eV 115.89 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70545
1B -> 4B 0.70545
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.4805 eV 108.00 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70725
1B -> 3B 0.70725
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.0216 eV 103.13 nm f=0.0917 <S**2>=0.000
1A -> 2A 0.12526
1A -> 4A 0.70618
1B -> 2B 0.12526
1B -> 4B 0.70618
1A <- 2A -0.11944
1B <- 2B -0.11944
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.2093 eV 93.86 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70574
1B -> 5B -0.70574
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3934 eV 86.14 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.22462
1A -> 7A 0.67076
1B -> 6B -0.70707
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3934 eV 86.14 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.67076
1A -> 7A -0.22462
1B -> 7B 0.70707
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.9127 eV 83.14 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70699
1B -> 5B -0.70699
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.9659 eV 82.84 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70388
1B -> 8B -0.56424
1B -> 9B 0.42658
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 14.9659 eV 82.84 nm f=0.0000 <S**2>=2.000
1A -> 9A -0.70388
1B -> 8B 0.42658
1B -> 9B 0.56424
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0290 eV 77.35 nm f=0.7808 <S**2>=0.000
1A -> 6A 0.64012
1A -> 7A -0.30063
1B -> 6B -0.50297
1B -> 7B 0.49715
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0290 eV 77.35 nm f=0.7808 <S**2>=0.000
1A -> 6A -0.30063
1A -> 7A -0.64012
1B -> 6B -0.49715
1B -> 7B -0.50297
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.3806 eV 75.69 nm f=0.0000 <S**2>=0.000
1A -> 9A -0.70458
1B -> 8B -0.52252
1B -> 9B -0.47645
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:31:12 2021, MaxMem= 33554432 cpu: 6.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 55 6.141610
Leave Link 108 at Tue Jan 19 19:31:12 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 3.250000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.250000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 94.9500782 94.9500782
Leave Link 202 at Tue Jan 19 19:31:12 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 0.1628237565 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:31:12 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 Jan 19 19:31:12 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:31:12 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:31:12 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.942881469099288
Leave Link 401 at Tue Jan 19 19:31:13 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=8160320.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.929346238422821
DIIS: error= 1.79D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.929346238422821 IErMin= 1 ErrMin= 1.79D-04
ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 1.68D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.314 Goal= None Shift= 0.000
Gap= 1.314 Goal= None Shift= 0.000
RMSDP=2.18D-05 MaxDP=3.89D-04 OVMax= 7.46D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.929346870190406 Delta-E= -0.000000631768 Rises=F Damp=F
DIIS: error= 2.49D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.929346870190406 IErMin= 2 ErrMin= 2.49D-05
ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 1.68D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.350D-01 0.965D+00
Coeff: 0.350D-01 0.965D+00
Gap= 0.050 Goal= None Shift= 0.000
Gap= 0.050 Goal= None Shift= 0.000
RMSDP=1.73D-06 MaxDP=3.51D-05 DE=-6.32D-07 OVMax= 7.31D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.929346662786483 Delta-E= 0.000000207404 Rises=F Damp=F
DIIS: error= 1.08D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.929346662786483 IErMin= 1 ErrMin= 1.08D-04
ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-07 BMatP= 6.08D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.050 Goal= None Shift= 0.000
Gap= 0.050 Goal= None Shift= 0.000
RMSDP=1.73D-06 MaxDP=3.51D-05 DE= 2.07D-07 OVMax= 1.36D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.929346730642184 Delta-E= -0.000000067856 Rises=F Damp=F
DIIS: error= 3.25D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.929346730642184 IErMin= 2 ErrMin= 3.25D-06
ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-10 BMatP= 6.08D-07
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= 0.050 Goal= None Shift= 0.000
Gap= 0.050 Goal= None Shift= 0.000
RMSDP=5.96D-07 MaxDP=8.23D-06 DE=-6.79D-08 OVMax= 5.79D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.929346730775401 Delta-E= -0.000000000133 Rises=F Damp=F
DIIS: error= 9.14D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.929346730775401 IErMin= 3 ErrMin= 9.14D-08
ErrMax= 9.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-13 BMatP= 7.83D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.748D-03-0.381D-01 0.104D+01
Coeff: 0.748D-03-0.381D-01 0.104D+01
Gap= 0.050 Goal= None Shift= 0.000
Gap= 0.050 Goal= None Shift= 0.000
RMSDP=1.45D-08 MaxDP=3.15D-07 DE=-1.33D-10 OVMax= 5.25D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.929346730775364 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.22D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.929346730775401 IErMin= 3 ErrMin= 9.14D-08
ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 6.56D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.438D-03-0.221D-01 0.593D+00 0.429D+00
Coeff: 0.438D-03-0.221D-01 0.593D+00 0.429D+00
Gap= 0.050 Goal= None Shift= 0.000
Gap= 0.050 Goal= None Shift= 0.000
RMSDP=1.60D-08 MaxDP=3.48D-07 DE= 3.66D-14 OVMax= 2.08D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.929346730772149 Delta-E= 0.000000000003 Rises=F Damp=F
DIIS: error= 5.14D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 3 EnMin=-0.929346730775401 IErMin= 3 ErrMin= 9.14D-08
ErrMax= 5.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-12 BMatP= 2.65D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.431D-04-0.184D-02 0.315D-01 0.786D+00 0.184D+00
Coeff: 0.431D-04-0.184D-02 0.315D-01 0.786D+00 0.184D+00
Gap= 0.050 Goal= None Shift= 0.000
Gap= 0.050 Goal= None Shift= 0.000
RMSDP=1.30D-08 MaxDP=2.92D-07 DE= 3.22D-12 OVMax= 1.73D-06
Cycle 8 Pass 1 IDiag 1:
E=-0.929346730775556 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.18D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.929346730775556 IErMin= 6 ErrMin= 1.18D-08
ErrMax= 1.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-15 BMatP= 2.65D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.300D-04-0.127D-02 0.215D-01 0.564D+00 0.132D+00 0.284D+00
Coeff: 0.300D-04-0.127D-02 0.215D-01 0.564D+00 0.132D+00 0.284D+00
Gap= 0.050 Goal= None Shift= 0.000
Gap= 0.050 Goal= None Shift= 0.000
RMSDP=9.98D-10 MaxDP=2.10D-08 DE=-3.41D-12 OVMax= 1.28D-07
SCF Done: E(UB3LYP) = -0.929346730776 A.U. after 8 cycles
NFock= 8 Conv=0.10D-08 -V/T= 2.1395
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.155673642923D-01 PE=-2.152862328454D+00 EE= 2.451244768969D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:31:14 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 0.12390408D+02
**** Warning!!: The smallest alpha delta epsilon is 0.50317287D-01
**** Warning!!: The largest beta MO coefficient is 0.12390408D+02
**** Warning!!: The smallest beta delta epsilon is 0.50317287D-01
Leave Link 801 at Tue Jan 19 19:31:14 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
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 : -1.565666786915912
Root 2 : 2.675621408941380
Root 3 : 9.616624589499622
Root 4 : 10.684415911071390
Root 5 : 11.426559756663890
Root 6 : 12.009993901942940
Root 7 : 13.308092758390690
Root 8 : 14.408745478241960
Root 9 : 14.408745478249450
Root 10 : 14.918005483470430
Root 11 : 14.918006580112330
Root 12 : 15.004974422815730
Root 13 : 16.039611675796480
Root 14 : 16.039611675812290
Root 15 : 16.336084824564330
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001249804934935
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001247201901498
Root 7 not converged, maximum delta is 0.001418953181561
Root 8 not converged, maximum delta is 0.295736426534999
Root 9 not converged, maximum delta is 0.295736426534856
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.340448286757446
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.340457832349098
Root 12 not converged, maximum delta is 0.001444640952465
Root 13 not converged, maximum delta is 0.133147753926306
Root 14 not converged, maximum delta is 0.133147753926281
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.565679289914100 Change is -0.000012502998188
Root 2 : 2.675544114952325 Change is -0.000077293989055
Root 3 : 9.616546993307352 Change is -0.000077596192269
Root 4 : 10.684193763041530 Change is -0.000222148029864
Root 5 : 11.426478512111240 Change is -0.000081244552645
Root 6 : 12.009800110245010 Change is -0.000193791697929
Root 7 : 13.307711034625660 Change is -0.000381723765032
Root 8 : 14.408672515023990 Change is -0.000072963217974
Root 9 : 14.408672515028930 Change is -0.000072963220515
Root 10 : 14.917875877660260 Change is -0.000130702452069
Root 11 : 14.917875899664340 Change is -0.000129583806094
Root 12 : 15.004559096749260 Change is -0.000415326066466
Root 13 : 16.039534865732050 Change is -0.000076810064418
Root 14 : 16.039534865746540 Change is -0.000076810065750
Root 15 : 16.336033560695860 Change is -0.000051263868475
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 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 0.095862694671186
Root 9 not converged, maximum delta is 0.095862694671210
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.319083671252853
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.319070140288010
Root 12 has converged.
Root 13 not converged, maximum delta is 0.205671474643823
Root 14 not converged, maximum delta is 0.205671474643781
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.565675206156409 Change is 0.000004083757691
Root 2 : 2.675544110845889 Change is -0.000000004106436
Root 3 : 9.616546918524932 Change is -0.000000074782420
Root 4 : 10.684193659827060 Change is -0.000000103214465
Root 5 : 11.426478470651800 Change is -0.000000041459448
Root 6 : 12.009799878380140 Change is -0.000000231864876
Root 7 : 13.307710884940300 Change is -0.000000149685365
Root 8 : 14.408672413755400 Change is -0.000000101268585
Root 9 : 14.408672413762360 Change is -0.000000101266576
Root 10 : 14.917875678475430 Change is -0.000000221188908
Root 11 : 14.917875736970910 Change is -0.000000140689355
Root 12 : 15.004558682320710 Change is -0.000000414428556
Root 13 : 16.039534790187370 Change is -0.000000075544686
Root 14 : 16.039534790202070 Change is -0.000000075544469
Root 15 : 16.336033514023850 Change is -0.000000046672010
Iteration 4 Dimension 82 NMult 80 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 0.206683884542698
Root 9 not converged, maximum delta is 0.206683884542661
Root 10 not converged, maximum delta is 0.153904009831886
Root 11 not converged, maximum delta is 0.153901642239257
Root 12 has converged.
Root 13 not converged, maximum delta is 0.061582460646769
Root 14 not converged, maximum delta is 0.061582460646621
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.565675206156094 Change is 0.000000000000315
Root 2 : 2.675544110845889 Change is 0.000000000000000
Root 3 : 9.616546918524907 Change is -0.000000000000026
Root 4 : 10.684193659827040 Change is -0.000000000000023
Root 5 : 11.426478470651790 Change is -0.000000000000008
Root 6 : 12.009799878380150 Change is 0.000000000000014
Root 7 : 13.307710884940390 Change is 0.000000000000094
Root 8 : 14.408672413755000 Change is -0.000000000000405
Root 9 : 14.408672413762780 Change is 0.000000000000423
Root 10 : 14.917875677403820 Change is -0.000000001071610
Root 11 : 14.917875677502720 Change is -0.000000059468187
Root 12 : 15.004558682320550 Change is -0.000000000000154
Root 13 : 16.039534790187740 Change is 0.000000000000372
Root 14 : 16.039534790202150 Change is 0.000000000000082
Root 15 : 16.336033368279600 Change is -0.000000145744244
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.384 Y2= 0.384 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= 1.919 Y2= 0.919 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= 1.002 Y2= 0.002 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= 1.009 Y2= 0.009 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= 1.002 Y2= 0.002 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= 1.030 Y2= 0.030 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 9 X2= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 11 X2= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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= 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 1.9096 3.6466 0.2390
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 -0.5627 0.3167 0.0932
7 0.0000 0.0000 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 -1.3913 -0.2248 0.0000 1.9863 0.7805
14 0.2248 -1.3913 0.0000 1.9863 0.7805
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 -0.1782 0.0318 0.2154
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 0.2030 0.0412 0.0622
7 0.0000 0.0000 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 0.6280 0.1015 0.0000 0.4046 0.4576
14 -0.1015 0.6280 0.0000 0.4046 0.4576
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 -0.3116 1.9283 0.0000
14 -1.9283 -0.3116 0.0000
15 0.3281 -1.8404 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 -1.0946 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 -0.7336 -0.7336 0.2422 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2465 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 -0.2521 -0.2521 -3.7703 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 1.9283 0.3116
14 0.0000 0.0000 0.0000 0.0000 -0.3116 1.9283
15 0.0000 0.0000 0.0000 0.0000 -1.9686 -0.3509
<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 -306.6122 306.6122 0.0000 0.0000
14 306.6122 -306.6122 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 -0.3404 0.3404 0.2269
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 -0.1142 0.1142 0.0761
7 0.0000 0.0000 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 -0.8737 -0.0228 0.0000 0.8965 0.5977
14 -0.0228 -0.8737 0.0000 0.8965 0.5977
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 -1.5657 eV -791.89 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.83038
1B -> 2B 0.83038
1A <- 2A 0.43700
1B <- 2B -0.43700
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.986884238393
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 2.6755 eV 463.40 nm f=0.2390 <S**2>=0.000
1A -> 2A 0.97759
1B -> 2B 0.97759
1A <- 2A -0.67624
1B <- 2B -0.67624
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.6165 eV 128.93 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70582
1B -> 3B 0.70582
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6842 eV 116.04 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70551
1B -> 4B 0.70551
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.4265 eV 108.51 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70727
1B -> 3B 0.70727
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.0098 eV 103.24 nm f=0.0932 <S**2>=0.000
1A -> 2A 0.12533
1A -> 4A 0.70625
1B -> 2B 0.12533
1B -> 4B 0.70625
1A <- 2A -0.12001
1B <- 2B -0.12001
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.3077 eV 93.17 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70604
1B -> 5B -0.70604
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4087 eV 86.05 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.37269
1A -> 7A 0.60122
1B -> 6B -0.34329
1B -> 7B -0.61848
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4087 eV 86.05 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.60122
1A -> 7A -0.37269
1B -> 6B 0.61848
1B -> 7B -0.34329
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.9179 eV 83.11 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.63698
1A -> 9A -0.30757
1B -> 8B 0.29525
1B -> 9B -0.64279
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.9179 eV 83.11 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.30757
1A -> 9A -0.63698
1B -> 8B 0.64279
1B -> 9B 0.29525
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.0046 eV 82.63 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70699
1B -> 5B -0.70699
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0395 eV 77.30 nm f=0.7805 <S**2>=0.000
1A -> 6A 0.34853
1A -> 7A -0.61536
1B -> 6B -0.36741
1B -> 7B -0.60428
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0395 eV 77.30 nm f=0.7805 <S**2>=0.000
1A -> 6A -0.61536
1A -> 7A -0.34853
1B -> 6B -0.60428
1B -> 7B 0.36741
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.3360 eV 75.90 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.52506
1A -> 9A -0.47366
1B -> 8B -0.48368
1B -> 9B -0.51584
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:31:22 2021, MaxMem= 33554432 cpu: 6.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 56 6.236096
Leave Link 108 at Tue Jan 19 19:31:22 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 Jan 19 19:31:22 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:31:22 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= 1.78D-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 Jan 19 19:31:22 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:31:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:31:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.941855559913830
Leave Link 401 at Tue Jan 19 19:31:22 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=8160293.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.928020268589667
DIIS: error= 1.66D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.928020268589667 IErMin= 1 ErrMin= 1.66D-04
ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 1.71D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.308 Goal= None Shift= 0.000
Gap= 1.308 Goal= None Shift= 0.000
RMSDP=2.56D-05 MaxDP=3.56D-04 OVMax= 6.99D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.928020848792127 Delta-E= -0.000000580202 Rises=F Damp=F
DIIS: error= 2.35D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.928020848792127 IErMin= 2 ErrMin= 2.35D-05
ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.71D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.265D-01 0.974D+00
Coeff: 0.265D-01 0.974D+00
Gap= 0.049 Goal= None Shift= 0.000
Gap= 0.049 Goal= None Shift= 0.000
RMSDP=1.71D-06 MaxDP=3.42D-05 DE=-5.80D-07 OVMax= 6.96D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.928017840569842 Delta-E= 0.000003008222 Rises=F Damp=F
DIIS: error= 1.35D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.928017840569842 IErMin= 1 ErrMin= 1.35D-04
ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-07 BMatP= 6.99D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.049 Goal= None Shift= 0.000
Gap= 0.049 Goal= None Shift= 0.000
RMSDP=1.71D-06 MaxDP=3.42D-05 DE= 3.01D-06 OVMax= 1.61D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.928017937316006 Delta-E= -0.000000096746 Rises=F Damp=F
DIIS: error= 4.04D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.928017937316006 IErMin= 2 ErrMin= 4.04D-06
ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 6.99D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.296D-01 0.103D+01
Coeff: -0.296D-01 0.103D+01
Gap= 0.049 Goal= None Shift= 0.000
Gap= 0.049 Goal= None Shift= 0.000
RMSDP=9.80D-07 MaxDP=2.28D-05 DE=-9.67D-08 OVMax= 9.38D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.928017941395697 Delta-E= -0.000000004080 Rises=F Damp=F
DIIS: error= 1.17D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.928017941395697 IErMin= 2 ErrMin= 4.04D-06
ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.279D-01 0.972D+00 0.557D-01
Coeff: -0.279D-01 0.972D+00 0.557D-01
Gap= 0.049 Goal= None Shift= 0.000
Gap= 0.049 Goal= None Shift= 0.000
RMSDP=1.73D-07 MaxDP=4.35D-06 DE=-4.08D-09 OVMax= 2.65D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.928017943256207 Delta-E= -0.000000001861 Rises=F Damp=F
DIIS: error= 1.20D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.928017943256207 IErMin= 2 ErrMin= 4.04D-06
ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 1.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.239D-01 0.829D+00 0.126D+01-0.107D+01
Coeff: -0.239D-01 0.829D+00 0.126D+01-0.107D+01
Gap= 0.049 Goal= None Shift= 0.000
Gap= 0.049 Goal= None Shift= 0.000
RMSDP=7.12D-07 MaxDP=2.07D-05 DE=-1.86D-09 OVMax= 1.26D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.928017932800080 Delta-E= 0.000000010456 Rises=F Damp=F
DIIS: error= 2.98D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin=-0.928017943256207 IErMin= 2 ErrMin= 4.04D-06
ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.765D-03-0.408D-01 0.539D+01-0.474D+01 0.388D+00
Coeff: 0.765D-03-0.408D-01 0.539D+01-0.474D+01 0.388D+00
Gap= 0.049 Goal= None Shift= 0.000
Gap= 0.049 Goal= None Shift= 0.000
RMSDP=8.58D-07 MaxDP=2.55D-05 DE= 1.05D-08 OVMax= 1.54D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.928017937279017 Delta-E= -0.000000004479 Rises=F Damp=F
DIIS: error= 1.36D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 4 EnMin=-0.928017943256207 IErMin= 6 ErrMin= 1.36D-08
ErrMax= 1.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-15 BMatP= 1.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.717D-04-0.321D-02 0.298D+00-0.262D+00 0.215D-01 0.946D+00
Coeff: 0.717D-04-0.321D-02 0.298D+00-0.262D+00 0.215D-01 0.946D+00
Gap= 0.049 Goal= None Shift= 0.000
Gap= 0.049 Goal= None Shift= 0.000
RMSDP=8.21D-10 MaxDP=2.52D-08 DE=-4.48D-09 OVMax= 4.93D-08
SCF Done: E(UB3LYP) = -0.928017937279 A.U. after 8 cycles
NFock= 8 Conv=0.82D-09 -V/T= 2.1348
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.177805745500D-01 PE=-2.148840741505D+00 EE= 2.426854998000D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:31:24 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 0.12387622D+02
**** Warning!!: The smallest alpha delta epsilon is 0.48703400D-01
**** Warning!!: The largest beta MO coefficient is 0.12387622D+02
**** Warning!!: The smallest beta delta epsilon is 0.48703400D-01
Leave Link 801 at Tue Jan 19 19:31:24 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.521204513159945
Root 2 : 2.593869548826713
Root 3 : 9.570863166500896
Root 4 : 10.671119166111910
Root 5 : 11.374316496555610
Root 6 : 11.999950689074050
Root 7 : 13.406804445454120
Root 8 : 14.422128055240990
Root 9 : 14.422128055245770
Root 10 : 14.873588696298920
Root 11 : 14.873589153478950
Root 12 : 15.099236294340020
Root 13 : 16.048710681563050
Root 14 : 16.048710681576190
Root 15 : 16.295164896183820
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001279803210885
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001153873810554
Root 7 not converged, maximum delta is 0.001331054175764
Root 8 not converged, maximum delta is 0.394079893413330
Root 9 not converged, maximum delta is 0.394079893413243
Root 10 not converged, maximum delta is 0.414248202365080
Root 11 not converged, maximum delta is 0.414239598018444
Root 12 not converged, maximum delta is 0.001421799968252
Root 13 not converged, maximum delta is 0.001871807911667
Root 14 not converged, maximum delta is 0.001871807911628
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.521219202994781 Change is -0.000014689834836
Root 2 : 2.593796117681519 Change is -0.000073431145194
Root 3 : 9.570787280553345 Change is -0.000075885947551
Root 4 : 10.670876358793620 Change is -0.000242807318295
Root 5 : 11.374242831831050 Change is -0.000073664724556
Root 6 : 11.999759138960260 Change is -0.000191550113793
Root 7 : 13.406420692911150 Change is -0.000383752542967
Root 8 : 14.422078172062460 Change is -0.000049883178529
Root 9 : 14.422078172064730 Change is -0.000049883181042
Root 10 : 14.873545606609700 Change is -0.000043089689214
Root 11 : 14.873545616259490 Change is -0.000043537219457
Root 12 : 15.098834874188040 Change is -0.000401420151978
Root 13 : 16.048622865900760 Change is -0.000087815662284
Root 14 : 16.048622865913760 Change is -0.000087815662426
Root 15 : 16.295124055090590 Change is -0.000040841093234
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 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 0.024881369911093
Root 9 not converged, maximum delta is 0.024881369911264
Root 10 not converged, maximum delta is 0.395355107908851
Root 11 not converged, maximum delta is 0.395341154722854
Root 12 has converged.
Root 13 not converged, maximum delta is 0.030524227184117
Root 14 not converged, maximum delta is 0.030524227184236
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.521216328993747 Change is 0.000002874001035
Root 2 : 2.593796114848497 Change is -0.000000002833022
Root 3 : 9.570787191402204 Change is -0.000000089151142
Root 4 : 10.670876214843260 Change is -0.000000143950352
Root 5 : 11.374242774458800 Change is -0.000000057372258
Root 6 : 11.999758930882460 Change is -0.000000208077801
Root 7 : 13.406420556338140 Change is -0.000000136573011
Root 8 : 14.422078103493570 Change is -0.000000068568886
Root 9 : 14.422078103495090 Change is -0.000000068569639
Root 10 : 14.873545551295500 Change is -0.000000055314206
Root 11 : 14.873545564463300 Change is -0.000000051796190
Root 12 : 15.098834445573630 Change is -0.000000428614406
Root 13 : 16.048622537965980 Change is -0.000000327934779
Root 14 : 16.048622537978950 Change is -0.000000327934809
Root 15 : 16.295123990218990 Change is -0.000000064871604
Iteration 4 Dimension 81 NMult 80 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 0.192559648370249
Root 9 not converged, maximum delta is 0.192559648370402
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.023285277504633
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.023283411362903
Root 12 has converged.
Root 13 not converged, maximum delta is 0.427303277020527
Root 14 not converged, maximum delta is 0.427303277020561
Root 15 not converged, maximum delta is 0.004146509663428
Excitation Energies [eV] at current iteration:
Root 1 : -1.521216328993206 Change is 0.000000000000540
Root 2 : 2.593796114849511 Change is 0.000000000001014
Root 3 : 9.570787191402186 Change is -0.000000000000017
Root 4 : 10.670876214843260 Change is -0.000000000000008
Root 5 : 11.374242774458820 Change is 0.000000000000029
Root 6 : 11.999758930882480 Change is 0.000000000000014
Root 7 : 13.406420556338140 Change is 0.000000000000000
Root 8 : 14.422078103492160 Change is -0.000000000001414
Root 9 : 14.422078103496070 Change is 0.000000000000979
Root 10 : 14.873545551032850 Change is -0.000000013430447
Root 11 : 14.873545551295240 Change is -0.000000000000254
Root 12 : 15.098834445573490 Change is -0.000000000000148
Root 13 : 16.048622537969910 Change is 0.000000000003930
Root 14 : 16.048622537974890 Change is -0.000000000004063
Root 15 : 16.295123903187680 Change is -0.000000087031304
Iteration 5 Dimension 83 NMult 81 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 0.543457839119992
Root 9 not converged, maximum delta is 0.543457839119958
Root 10 not converged, maximum delta is 0.011116333720633
Root 11 not converged, maximum delta is 0.011116314489517
Root 12 has converged.
Root 13 not converged, maximum delta is 0.412143359136846
Root 14 not converged, maximum delta is 0.412143359136780
Root 15 not converged, maximum delta is 0.001313437197408
Excitation Energies [eV] at current iteration:
Root 1 : -1.521216328994908 Change is -0.000000000001702
Root 2 : 2.593796114849321 Change is -0.000000000000190
Root 3 : 9.570787191402204 Change is 0.000000000000017
Root 4 : 10.670876214843270 Change is 0.000000000000015
Root 5 : 11.374242774458740 Change is -0.000000000000086
Root 6 : 11.999758930882360 Change is -0.000000000000116
Root 7 : 13.406420556338180 Change is 0.000000000000036
Root 8 : 14.422078103492590 Change is 0.000000000000438
Root 9 : 14.422078103495570 Change is -0.000000000000501
Root 10 : 14.873545551029260 Change is -0.000000000003598
Root 11 : 14.873545551280600 Change is -0.000000000014640
Root 12 : 15.098834445573530 Change is 0.000000000000048
Root 13 : 16.048622537965980 Change is -0.000000000003933
Root 14 : 16.048622537978810 Change is 0.000000000003924
Root 15 : 16.295123672001990 Change is -0.000000231185691
Iteration 6 Dimension 84 NMult 83 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 0.124243648313436
Root 9 not converged, maximum delta is 0.124243648313450
Root 10 not converged, maximum delta is 0.001008378904150
Root 11 not converged, maximum delta is 0.001008378848171
Root 12 has converged.
Root 13 not converged, maximum delta is 0.017192865091161
Root 14 not converged, maximum delta is 0.017192865091169
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.521216328993179 Change is 0.000000000001729
Root 2 : 2.593796114849258 Change is -0.000000000000063
Root 3 : 9.570787191402228 Change is 0.000000000000026
Root 4 : 10.670876214843260 Change is -0.000000000000015
Root 5 : 11.374242774458860 Change is 0.000000000000122
Root 6 : 11.999758930882480 Change is 0.000000000000122
Root 7 : 13.406420556338120 Change is -0.000000000000056
Root 8 : 14.422078103492040 Change is -0.000000000000553
Root 9 : 14.422078103496160 Change is 0.000000000000586
Root 10 : 14.873545551028730 Change is -0.000000000000529
Root 11 : 14.873545551280240 Change is -0.000000000000366
Root 12 : 15.098834445573560 Change is 0.000000000000030
Root 13 : 16.048622537965880 Change is -0.000000000000097
Root 14 : 16.048622537978890 Change is 0.000000000000079
Root 15 : 16.295123670888420 Change is -0.000000001113570
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.412 Y2= 0.412 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= 1.966 Y2= 0.966 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= 1.002 Y2= 0.002 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= 1.009 Y2= 0.009 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= 1.002 Y2= 0.002 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= 1.030 Y2= 0.030 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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=-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=-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 1.9028 3.6206 0.2301
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 -0.5668 0.3213 0.0945
7 0.0000 0.0000 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 -1.2732 -0.6026 0.0000 1.9843 0.7802
14 0.6026 -1.2732 0.0000 1.9843 0.7802
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 -0.1716 0.0294 0.2059
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 0.2036 0.0414 0.0626
7 0.0000 0.0000 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 0.5751 0.2722 0.0000 0.4048 0.4576
14 -0.2722 0.5751 0.0000 0.4048 0.4576
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 -0.8487 1.7931 0.0000
14 -1.7931 -0.8487 0.0000
15 0.3263 -1.8754 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 -1.0701 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 -0.7291 -0.7291 0.2590 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2695 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 -0.2503 -0.2503 -3.8425 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 1.7931 0.8487
14 0.0000 0.0000 0.0000 0.0000 -0.8487 1.7931
15 0.0000 0.0000 0.0000 0.0000 -1.9956 -0.3472
<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 -764.1356 764.1357 0.0000 0.0000
14 764.1357 -764.1356 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 -0.3265 0.3265 0.2177
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 -0.1154 0.1154 0.0769
7 0.0000 0.0000 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 -0.7322 -0.1640 0.0000 0.8962 0.5975
14 -0.1640 -0.7322 0.0000 0.8962 0.5975
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 -1.5212 eV -815.03 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.83871
1B -> 2B 0.83871
1A <- 2A 0.45256
1B <- 2B -0.45256
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.983921611153
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 2.5938 eV 478.00 nm f=0.2301 <S**2>=0.000
1A -> 2A 0.98971
1B -> 2B 0.98971
1A <- 2A -0.69358
1B <- 2B -0.69358
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.5708 eV 129.54 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70608
1B -> 3B 0.70608
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6709 eV 116.19 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70557
1B -> 4B 0.70557
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.3742 eV 109.00 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70729
1B -> 3B 0.70729
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9998 eV 103.32 nm f=0.0945 <S**2>=0.000
1A -> 2A 0.12545
1A -> 4A 0.70632
1B -> 2B 0.12545
1B -> 4B 0.70632
1A <- 2A -0.12059
1B <- 2B -0.12059
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.4064 eV 92.48 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 14.4221 eV 85.97 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.46991
1A -> 7A 0.52873
1B -> 6B -0.70553
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4221 eV 85.97 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.52873
1A -> 7A 0.46991
1B -> 7B 0.70553
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.8735 eV 83.36 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.52376
1A -> 9A -0.47542
1B -> 8B 0.68138
1B -> 9B 0.18992
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.8735 eV 83.36 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.47542
1A -> 9A 0.52376
1B -> 8B 0.18992
1B -> 9B -0.68138
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.0988 eV 82.12 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70700
1B -> 5B -0.70700
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0486 eV 77.26 nm f=0.7802 <S**2>=0.000
1A -> 6A -0.38586
1A -> 7A -0.59266
1B -> 6B -0.70509
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0486 eV 77.26 nm f=0.7802 <S**2>=0.000
1A -> 6A -0.59266
1A -> 7A 0.38586
1B -> 7B -0.70509
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.2951 eV 76.09 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.55819
1A -> 9A -0.43413
1B -> 8B -0.69363
1B -> 9B -0.13757
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:31:31 2021, MaxMem= 33554432 cpu: 6.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 57 6.330583
Leave Link 108 at Tue Jan 19 19:31:32 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 3.350000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.350000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 89.3660237 89.3660237
Leave Link 202 at Tue Jan 19 19:31:32 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 0.1579633458 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:31:32 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= 1.78D-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 Jan 19 19:31:32 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:31:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:31:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.940892706918375
Leave Link 401 at Tue Jan 19 19:31:32 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=8160265.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.926765068202034
DIIS: error= 1.97D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.926765068202034 IErMin= 1 ErrMin= 1.97D-04
ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 1.75D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.303 Goal= None Shift= 0.000
Gap= 1.303 Goal= None Shift= 0.000
RMSDP=2.80D-05 MaxDP=3.81D-04 OVMax= 6.57D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.926765599986156 Delta-E= -0.000000531784 Rises=F Damp=F
DIIS: error= 2.22D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.926765599986156 IErMin= 2 ErrMin= 2.22D-05
ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.75D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.198D-01 0.980D+00
Coeff: 0.198D-01 0.980D+00
Gap= 0.047 Goal= None Shift= 0.000
Gap= 0.047 Goal= None Shift= 0.000
RMSDP=1.66D-06 MaxDP=3.21D-05 DE=-5.32D-07 OVMax= 6.60D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.926760515895704 Delta-E= 0.000005084090 Rises=F Damp=F
DIIS: error= 1.70D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.926760515895704 IErMin= 1 ErrMin= 1.70D-04
ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-07 BMatP= 8.33D-07
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.047 Goal= None Shift= 0.000
Gap= 0.047 Goal= None Shift= 0.000
RMSDP=1.66D-06 MaxDP=3.21D-05 DE= 5.08D-06 OVMax= 1.72D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.926760632742149 Delta-E= -0.000000116846 Rises=F Damp=F
DIIS: error= 4.55D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.926760632742149 IErMin= 2 ErrMin= 4.55D-06
ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 8.33D-07
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= 0.047 Goal= None Shift= 0.000
Gap= 0.047 Goal= None Shift= 0.000
RMSDP=7.48D-07 MaxDP=9.63D-06 DE=-1.17D-07 OVMax= 5.99D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.926760632904720 Delta-E= -0.000000000163 Rises=F Damp=F
DIIS: error= 1.33D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.926760632904720 IErMin= 3 ErrMin= 1.33D-07
ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-13 BMatP= 1.08D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.660D-03-0.363D-01 0.104D+01
Coeff: 0.660D-03-0.363D-01 0.104D+01
Gap= 0.047 Goal= None Shift= 0.000
Gap= 0.047 Goal= None Shift= 0.000
RMSDP=1.87D-08 MaxDP=4.97D-07 DE=-1.63D-10 OVMax= 1.82D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.926760632901461 Delta-E= 0.000000000003 Rises=F Damp=F
DIIS: error= 5.15D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.926760632904720 IErMin= 3 ErrMin= 1.33D-07
ErrMax= 5.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-12 BMatP= 9.14D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.587D-03-0.322D-01 0.912D+00 0.120D+00
Coeff: 0.587D-03-0.322D-01 0.912D+00 0.120D+00
Gap= 0.047 Goal= None Shift= 0.000
Gap= 0.047 Goal= None Shift= 0.000
RMSDP=2.06D-08 MaxDP=4.39D-07 DE= 3.26D-12 OVMax= 2.62D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.926760632903750 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 2.99D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 3 EnMin=-0.926760632904720 IErMin= 3 ErrMin= 1.33D-07
ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 9.14D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.570D-04-0.273D-02 0.592D-01 0.349D+00 0.594D+00
Coeff: 0.570D-04-0.273D-02 0.592D-01 0.349D+00 0.594D+00
Gap= 0.047 Goal= None Shift= 0.000
Gap= 0.047 Goal= None Shift= 0.000
RMSDP=7.58D-09 MaxDP=1.79D-07 DE=-2.29D-12 OVMax= 9.75D-07
SCF Done: E(UB3LYP) = -0.926760632904 A.U. after 7 cycles
NFock= 7 Conv=0.76D-08 -V/T= 2.1303
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.199437101012D-01 PE=-2.144995451118D+00 EE= 2.403277622656D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:31:34 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 0.12383614D+02
**** Warning!!: The smallest alpha delta epsilon is 0.47173334D-01
**** Warning!!: The largest beta MO coefficient is 0.12383614D+02
**** Warning!!: The smallest beta delta epsilon is 0.47173334D-01
Leave Link 801 at Tue Jan 19 19:31:34 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.477610206026464
Root 2 : 2.514422097545086
Root 3 : 9.528517149901450
Root 4 : 10.659016247262610
Root 5 : 11.324181959216580
Root 6 : 11.991699540950290
Root 7 : 13.503991472235060
Root 8 : 14.433676161475600
Root 9 : 14.433676161480950
Root 10 : 14.832747946127470
Root 11 : 14.832748026101000
Root 12 : 15.193565527668270
Root 13 : 16.056330905619290
Root 14 : 16.056330905635420
Root 15 : 16.257713495882730
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001224885497544
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001059844507627
Root 7 not converged, maximum delta is 0.001235799231575
Root 8 not converged, maximum delta is 0.301017865792738
Root 9 not converged, maximum delta is 0.301017865792560
Root 10 not converged, maximum delta is 0.131198463015908
Root 11 not converged, maximum delta is 0.131206064191089
Root 12 not converged, maximum delta is 0.001360086702824
Root 13 not converged, maximum delta is 0.001239386636993
Root 14 not converged, maximum delta is 0.001239386636923
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.477627997616937 Change is -0.000017791590473
Root 2 : 2.514351231278640 Change is -0.000070866266446
Root 3 : 9.528444082940601 Change is -0.000073066960849
Root 4 : 10.658813429277340 Change is -0.000202817985264
Root 5 : 11.324115626367860 Change is -0.000066332848721
Root 6 : 11.991510200338490 Change is -0.000189340611798
Root 7 : 13.503612398759510 Change is -0.000379073475545
Root 8 : 14.433646357480040 Change is -0.000029803995554
Root 9 : 14.433646357483490 Change is -0.000029803997457
Root 10 : 14.832676987033410 Change is -0.000070959094058
Root 11 : 14.832677307156040 Change is -0.000070718944965
Root 12 : 15.193181493217400 Change is -0.000384034450868
Root 13 : 16.056250184281360 Change is -0.000080721337930
Root 14 : 16.056250184297330 Change is -0.000080721338084
Root 15 : 16.257650776342500 Change is -0.000062719540227
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 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 0.131267636695387
Root 9 not converged, maximum delta is 0.131267636695571
Root 10 not converged, maximum delta is 0.139290333703635
Root 11 not converged, maximum delta is 0.139300368977791
Root 12 has converged.
Root 13 not converged, maximum delta is 0.485445721975436
Root 14 not converged, maximum delta is 0.485445721975135
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.477624364943676 Change is 0.000003632673261
Root 2 : 2.514351229334773 Change is -0.000000001943867
Root 3 : 9.528443986016010 Change is -0.000000096924591
Root 4 : 10.658813093707380 Change is -0.000000335569965
Root 5 : 11.324115557389730 Change is -0.000000068978133
Root 6 : 11.991510025861050 Change is -0.000000174477435
Root 7 : 13.503612282548800 Change is -0.000000116210712
Root 8 : 14.433646250211410 Change is -0.000000107268630
Root 9 : 14.433646250213080 Change is -0.000000107270413
Root 10 : 14.832676874428410 Change is -0.000000112605004
Root 11 : 14.832676931168350 Change is -0.000000375987690
Root 12 : 15.193181061890490 Change is -0.000000431326910
Root 13 : 16.056249835519590 Change is -0.000000348761764
Root 14 : 16.056249835522000 Change is -0.000000348775337
Root 15 : 16.257650677555780 Change is -0.000000098786715
Iteration 4 Dimension 82 NMult 80 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 0.450080320033695
Root 9 not converged, maximum delta is 0.450080320033722
Root 10 not converged, maximum delta is 0.026629976614569
Root 11 not converged, maximum delta is 0.026640821398316
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.108545194059468
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.108545194059359
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.477624364943148 Change is 0.000000000000528
Root 2 : 2.514351229334773 Change is 0.000000000000000
Root 3 : 9.528443986016226 Change is 0.000000000000216
Root 4 : 10.658813093707330 Change is -0.000000000000047
Root 5 : 11.324115557389910 Change is 0.000000000000175
Root 6 : 11.991510025861240 Change is 0.000000000000186
Root 7 : 13.503612282548830 Change is 0.000000000000030
Root 8 : 14.433646250209550 Change is -0.000000000001864
Root 9 : 14.433646250214950 Change is 0.000000000001870
Root 10 : 14.832676872410690 Change is -0.000000002017722
Root 11 : 14.832676872863690 Change is -0.000000058304660
Root 12 : 15.193181061890480 Change is -0.000000000000006
Root 13 : 16.056249835519350 Change is -0.000000000002652
Root 14 : 16.056249835522500 Change is 0.000000000002903
Root 15 : 16.257650562631210 Change is -0.000000114924573
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.440 Y2= 0.440 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= 2.016 Y2= 1.016 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= 1.002 Y2= 0.002 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= 1.009 Y2= 0.009 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= 1.002 Y2= 0.002 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= 1.031 Y2= 0.031 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 9 X2= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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=-1.11D-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= 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 1.8956 3.5934 0.2214
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 -0.5701 0.3250 0.0955
7 0.0000 0.0000 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 -1.4006 0.1439 0.0000 1.9823 0.7798
14 -0.1439 -1.4006 0.0000 1.9823 0.7798
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 -0.1651 0.0273 0.1967
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 0.2039 0.0416 0.0629
7 0.0000 0.0000 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 0.6330 -0.0650 0.0000 0.4050 0.4576
14 0.0650 0.6330 0.0000 0.4050 0.4576
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 0.2058 2.0038 0.0000
14 -2.0038 0.2058 0.0000
15 0.3329 -1.9089 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 -1.0454 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 -0.7254 -0.7254 0.2698 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2907 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 -0.2471 -0.2471 -3.9151 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 2.0038 -0.2058
14 0.0000 0.0000 0.0000 0.0000 0.2058 2.0038
15 0.0000 0.0000 0.0000 0.0000 -2.0214 -0.3525
<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
13 203.8453 -203.8454 0.0000 0.0000
14 -203.8454 203.8453 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 -0.3130 0.3130 0.2087
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 -0.1162 0.1162 0.0775
7 0.0000 0.0000 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 -0.8866 -0.0094 0.0000 0.8960 0.5973
14 -0.0094 -0.8866 0.0000 0.8960 0.5973
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 -1.4776 eV -839.08 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.84729
1B -> 2B 0.84729
1A <- 2A 0.46819
1B <- 2B -0.46819
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.981062331506
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 2.5144 eV 493.11 nm f=0.2214 <S**2>=0.000
1A -> 2A 1.00213
1B -> 2B 1.00213
1A <- 2A -0.71112
1B <- 2B -0.71112
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.5284 eV 130.12 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70629
1B -> 3B 0.70629
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6588 eV 116.32 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70563
1B -> 4B 0.70563
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.3241 eV 109.49 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70731
1B -> 3B 0.70731
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9915 eV 103.39 nm f=0.0955 <S**2>=0.000
1A -> 2A 0.12563
1A -> 4A 0.70638
1B -> 2B 0.12563
1B -> 4B 0.70638
1A <- 2A -0.12120
1B <- 2B -0.12120
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.5036 eV 91.82 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70647
1B -> 5B -0.70647
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4336 eV 85.90 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.20067
1A -> 7A 0.67830
1B -> 6B -0.20217
1B -> 7B -0.67786
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4336 eV 85.90 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.67830
1A -> 7A 0.20067
1B -> 6B -0.67786
1B -> 7B 0.20217
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.8327 eV 83.59 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.70480
1B -> 8B 0.59675
1B -> 9B 0.37978
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.8327 eV 83.59 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70480
1B -> 8B -0.37978
1B -> 9B 0.59675
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.1932 eV 81.61 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70701
1B -> 5B -0.70701
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0562 eV 77.22 nm f=0.7798 <S**2>=0.000
1A -> 6A 0.38854
1A -> 7A -0.59090
1B -> 6B -0.64812
1B -> 7B -0.28297
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0562 eV 77.22 nm f=0.7798 <S**2>=0.000
1A -> 6A -0.59090
1A -> 7A -0.38854
1B -> 6B 0.28297
1B -> 7B -0.64812
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.2577 eV 76.26 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.66898
1A -> 9A 0.22914
1B -> 8B -0.39286
1B -> 9B -0.58797
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:31:41 2021, MaxMem= 33554432 cpu: 6.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 58 6.425069
Leave Link 108 at Tue Jan 19 19:31:41 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 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
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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 0.1556403555 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:31:41 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 Jan 19 19:31:41 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:31:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:31:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.939988145481314
Leave Link 401 at Tue Jan 19 19:31:41 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=8160183.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.925576143759425
DIIS: error= 2.02D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.925576143759425 IErMin= 1 ErrMin= 2.02D-04
ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 1.69D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.298 Goal= None Shift= 0.000
Gap= 1.298 Goal= None Shift= 0.000
RMSDP=2.79D-05 MaxDP=3.84D-04 OVMax= 6.20D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.925576620671592 Delta-E= -0.000000476912 Rises=F Damp=F
DIIS: error= 2.10D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.925576620671592 IErMin= 2 ErrMin= 2.10D-05
ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-09 BMatP= 1.69D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.171D-01 0.983D+00
Coeff: 0.171D-01 0.983D+00
Gap= 0.046 Goal= None Shift= 0.000
Gap= 0.046 Goal= None Shift= 0.000
RMSDP=1.56D-06 MaxDP=3.07D-05 DE=-4.77D-07 OVMax= 6.28D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.925570840035496 Delta-E= 0.000005780636 Rises=F Damp=F
DIIS: error= 1.79D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.925570840035496 IErMin= 1 ErrMin= 1.79D-04
ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-07 BMatP= 8.76D-07
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.046 Goal= None Shift= 0.000
Gap= 0.046 Goal= None Shift= 0.000
RMSDP=1.56D-06 MaxDP=3.07D-05 DE= 5.78D-06 OVMax= 1.69D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.925570957957893 Delta-E= -0.000000117922 Rises=F Damp=F
DIIS: error= 4.71D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.925570957957893 IErMin= 2 ErrMin= 4.71D-06
ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 8.76D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.274D-01 0.103D+01
Coeff: -0.274D-01 0.103D+01
Gap= 0.046 Goal= None Shift= 0.000
Gap= 0.046 Goal= None Shift= 0.000
RMSDP=7.30D-07 MaxDP=1.13D-05 DE=-1.18D-07 OVMax= 2.04D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.925570957987432 Delta-E= -0.000000000030 Rises=F Damp=F
DIIS: error= 4.29D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.925570957987432 IErMin= 3 ErrMin= 4.29D-06
ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 1.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.987D-02 0.362D+00 0.648D+00
Coeff: -0.987D-02 0.362D+00 0.648D+00
Gap= 0.046 Goal= None Shift= 0.000
Gap= 0.046 Goal= None Shift= 0.000
RMSDP=7.88D-07 MaxDP=2.04D-05 DE=-2.95D-11 OVMax= 1.22D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.925570949118617 Delta-E= 0.000000008869 Rises=F Damp=F
DIIS: error= 2.99D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.925570957987432 IErMin= 3 ErrMin= 4.29D-06
ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 2.31D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.706D-03 0.154D-01 0.877D+00 0.108D+00
Coeff: -0.706D-03 0.154D-01 0.877D+00 0.108D+00
Gap= 0.046 Goal= None Shift= 0.000
Gap= 0.046 Goal= None Shift= 0.000
RMSDP=6.82D-07 MaxDP=1.81D-05 DE= 8.87D-09 OVMax= 1.08D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.925570959336573 Delta-E= -0.000000010218 Rises=F Damp=F
DIIS: error= 6.23D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.925570959336573 IErMin= 3 ErrMin= 4.29D-06
ErrMax= 6.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-10 BMatP= 2.31D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.828D-03-0.458D-01 0.117D+01 0.160D+00-0.283D+00
Coeff: 0.828D-03-0.458D-01 0.117D+01 0.160D+00-0.283D+00
Gap= 0.046 Goal= None Shift= 0.000
Gap= 0.046 Goal= None Shift= 0.000
RMSDP=4.65D-07 MaxDP=1.03D-05 DE=-1.02D-08 OVMax= 6.24D-05
Cycle 8 Pass 1 IDiag 1:
E=-0.925570958105505 Delta-E= 0.000000001231 Rises=F Damp=F
DIIS: error= 1.33D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.925570959336573 IErMin= 6 ErrMin= 1.33D-08
ErrMax= 1.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-15 BMatP= 2.31D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.659D-04-0.331D-02 0.690D-01 0.955D-02-0.190D-01 0.944D+00
Coeff: 0.659D-04-0.331D-02 0.690D-01 0.955D-02-0.190D-01 0.944D+00
Gap= 0.046 Goal= None Shift= 0.000
Gap= 0.046 Goal= None Shift= 0.000
RMSDP=1.32D-09 MaxDP=4.21D-08 DE= 1.23D-09 OVMax= 1.48D-07
Cycle 9 Pass 1 IDiag 1:
E=-0.925570958105499 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.39D-10 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 5 EnMin=-0.925570959336573 IErMin= 7 ErrMin= 5.39D-10
ErrMax= 5.39D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-18 BMatP= 5.51D-15
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.333D-05 0.182D-03-0.480D-02-0.654D-03 0.113D-02 0.113D-01
Coeff-Com: 0.993D+00
Coeff: -0.333D-05 0.182D-03-0.480D-02-0.654D-03 0.113D-02 0.113D-01
Coeff: 0.993D+00
Gap= 0.046 Goal= None Shift= 0.000
Gap= 0.046 Goal= None Shift= 0.000
RMSDP=2.90D-11 MaxDP=8.38D-10 DE= 6.00D-15 OVMax= 1.72D-09
SCF Done: E(UB3LYP) = -0.925570958105 A.U. after 9 cycles
NFock= 9 Conv=0.29D-10 -V/T= 2.1259
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.220543922695D-01 PE=-2.141313667526D+00 EE= 2.380479616832D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:31:43 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 0.12378728D+02
**** Warning!!: The smallest alpha delta epsilon is 0.45722200D-01
**** Warning!!: The largest beta MO coefficient is 0.12378728D+02
**** Warning!!: The smallest beta delta epsilon is 0.45722200D-01
Leave Link 801 at Tue Jan 19 19:31:43 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 10 was old state 11
New state 11 was old state 10
Excitation Energies [eV] at current iteration:
Root 1 : -1.434899839344292
Root 2 : 2.437214725800734
Root 3 : 9.489535912796047
Root 4 : 10.648239237442480
Root 5 : 11.276438230696370
Root 6 : 11.985301811883610
Root 7 : 13.598120272205360
Root 8 : 14.443473302769250
Root 9 : 14.443473302771120
Root 10 : 14.795146871798080
Root 11 : 14.795147962731220
Root 12 : 15.285931700560530
Root 13 : 16.062521973498650
Root 14 : 16.062521973509440
Root 15 : 16.223434648284530
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001310659542585
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001272171565364
Root 8 not converged, maximum delta is 0.053484526817578
Root 9 not converged, maximum delta is 0.053484526817603
Root 10 not converged, maximum delta is 0.091039152980403
Root 11 not converged, maximum delta is 0.091038514955753
Root 12 not converged, maximum delta is 0.001289737070077
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.434918548578162 Change is -0.000018709233870
Root 2 : 2.437145504944097 Change is -0.000069220856637
Root 3 : 9.489491207579416 Change is -0.000044705216632
Root 4 : 10.648041371827330 Change is -0.000197865615149
Root 5 : 11.276377084299890 Change is -0.000061146396485
Root 6 : 11.985116597818000 Change is -0.000185214065607
Root 7 : 13.597744463031640 Change is -0.000375809173719
Root 8 : 14.443431932629420 Change is -0.000041370139836
Root 9 : 14.443431932631140 Change is -0.000041370139978
Root 10 : 14.795055014074870 Change is -0.000091857723210
Root 11 : 14.795055143912690 Change is -0.000092818818534
Root 12 : 15.285550456714930 Change is -0.000381243845605
Root 13 : 16.062421876401740 Change is -0.000100097096912
Root 14 : 16.062421876412480 Change is -0.000100097096967
Root 15 : 16.223398586726790 Change is -0.000036061557740
Iteration 3 Dimension 74 NMult 60 NNew 14
CISAX will form 14 AO SS matrices at one time.
NMat= 14 NSing= 14 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 0.205148426991078
Root 9 not converged, maximum delta is 0.205148426991069
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.436418500808926
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.436425952203486
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.415174641352252
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.415174641352241
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.434918099782572 Change is 0.000000448795590
Root 2 : 2.437145504943187 Change is -0.000000000000910
Root 3 : 9.489491197326323 Change is -0.000000010253092
Root 4 : 10.648041187395100 Change is -0.000000184432224
Root 5 : 11.276377020602250 Change is -0.000000063697637
Root 6 : 11.985116597818090 Change is 0.000000000000089
Root 7 : 13.597744253973010 Change is -0.000000209058629
Root 8 : 14.443431806371420 Change is -0.000000126257998
Root 9 : 14.443431806373110 Change is -0.000000126258034
Root 10 : 14.795054844972940 Change is -0.000000298939747
Root 11 : 14.795054889222960 Change is -0.000000124851916
Root 12 : 15.285549893785220 Change is -0.000000562929713
Root 13 : 16.062421829166080 Change is -0.000000047246391
Root 14 : 16.062421829166090 Change is -0.000000047235649
Root 15 : 16.223398485435660 Change is -0.000000101291137
Iteration 4 Dimension 80 NMult 74 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 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.504158955059721
Root 9 not converged, maximum delta is 0.504158955059725
Root 10 not converged, maximum delta is 0.029979933042238
Root 11 not converged, maximum delta is 0.029985086988740
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.216768805978482
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.216768805978350
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.434918099785351 Change is -0.000000000002779
Root 2 : 2.437145504942512 Change is -0.000000000000675
Root 3 : 9.489491197326281 Change is -0.000000000000042
Root 4 : 10.648041187395030 Change is -0.000000000000069
Root 5 : 11.276377020603020 Change is 0.000000000000766
Root 6 : 11.985116597818050 Change is -0.000000000000041
Root 7 : 13.597744253973020 Change is 0.000000000000012
Root 8 : 14.443431806361680 Change is -0.000000000009743
Root 9 : 14.443431806363150 Change is -0.000000000009960
Root 10 : 14.795054844226420 Change is -0.000000000746522
Root 11 : 14.795054845316740 Change is -0.000000043906220
Root 12 : 15.285549893784990 Change is -0.000000000000221
Root 13 : 16.062421358312370 Change is -0.000000470853711
Root 14 : 16.062421358319280 Change is -0.000000470846799
Root 15 : 16.223398404088180 Change is -0.000000081347477
Iteration 5 Dimension 81 NMult 80 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 0.046833888686909
Root 9 not converged, maximum delta is 0.046833888686853
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.516203343024038
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.516203048757913
Root 12 has converged.
New state 13 was old state 14
Root 13 not converged, maximum delta is 0.254179159181677
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.254179159181817
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.434918099792054 Change is -0.000000000006703
Root 2 : 2.437145504942883 Change is 0.000000000000371
Root 3 : 9.489491197326247 Change is -0.000000000000035
Root 4 : 10.648041187394900 Change is -0.000000000000139
Root 5 : 11.276377020603130 Change is 0.000000000000116
Root 6 : 11.985116597818040 Change is -0.000000000000008
Root 7 : 13.597744253972990 Change is -0.000000000000030
Root 8 : 14.443431806361580 Change is -0.000000000000094
Root 9 : 14.443431806362800 Change is -0.000000000000344
Root 10 : 14.795054844223620 Change is -0.000000001093120
Root 11 : 14.795054844228490 Change is 0.000000000002072
Root 12 : 15.285549893785010 Change is 0.000000000000012
Root 13 : 16.062421358315010 Change is -0.000000000004275
Root 14 : 16.062421358316230 Change is 0.000000000003858
Root 15 : 16.223398403948540 Change is -0.000000000139643
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.470 Y2= 0.470 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= 2.067 Y2= 1.067 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= 1.002 Y2= 0.002 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= 1.009 Y2= 0.009 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= 5 X2= 1.002 Y2= 0.002 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= 1.031 Y2= 0.031 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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=-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=-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=-7.77D-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 1.8881 3.5651 0.2129
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 -0.5726 0.3278 0.0963
7 0.0000 0.0000 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 -0.9948 -0.9954 0.0000 1.9804 0.7793
14 -0.9954 0.9948 0.0000 1.9804 0.7793
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 -0.1588 0.0252 0.1878
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 0.2039 0.0416 0.0629
7 0.0000 0.0000 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 0.4499 0.4502 0.0000 0.4052 0.4576
14 0.4502 -0.4499 0.0000 0.4052 0.4576
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 -1.4464 1.4454 0.0000
14 1.4454 1.4464 0.0000
15 0.3400 -1.9421 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 -1.0205 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 -0.7225 -0.7225 0.2753 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3098 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 -0.2430 -0.2430 -3.9877 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 1.4454 1.4464
14 0.0000 0.0000 0.0000 0.0000 1.4464 -1.4454
15 0.0000 0.0000 0.0000 0.0000 -2.0473 -0.3585
<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 -1017.4799 1017.4799 0.0000 0.0000
14 1017.4799 -1017.4799 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 -0.2999 0.2999 0.1999
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 -0.1167 0.1167 0.0778
7 0.0000 0.0000 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 -0.4476 -0.4482 0.0000 0.8958 0.5972
14 -0.4482 -0.4476 0.0000 0.8958 0.5972
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 -1.4349 eV -864.05 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.85611
1B -> 2B 0.85611
1A <- 2A 0.48391
1B <- 2B -0.48391
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.978303230273
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 2.4371 eV 508.73 nm f=0.2129 <S**2>=0.000
1A -> 2A 1.01486
1B -> 2B 1.01486
1A <- 2A -0.72888
1B <- 2B -0.72888
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.4895 eV 130.65 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70645
1B -> 3B 0.70645
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6480 eV 116.44 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70568
1B -> 4B 0.70568
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.2764 eV 109.95 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70733
1B -> 3B 0.70733
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9851 eV 103.45 nm f=0.0963 <S**2>=0.000
1A -> 2A 0.12586
1A -> 4A 0.70644
1B -> 2B 0.12586
1B -> 4B 0.70644
1A <- 2A -0.12182
1B <- 2B -0.12182
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.5977 eV 91.18 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70663
1B -> 5B -0.70663
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4434 eV 85.84 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.69183
1A -> 7A 0.14745
1B -> 6B -0.22167
1B -> 7B -0.67173
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4434 eV 85.84 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.14745
1A -> 7A -0.69183
1B -> 6B 0.67173
1B -> 7B -0.22167
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.7951 eV 83.80 nm f=0.0000 <S**2>=2.000
1A -> 9A -0.70688
1B -> 8B 0.59941
1B -> 9B 0.37557
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.7951 eV 83.80 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70688
1B -> 8B 0.37557
1B -> 9B -0.59941
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.2855 eV 81.11 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70701
1B -> 5B -0.70701
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0624 eV 77.19 nm f=0.7793 <S**2>=0.000
1A -> 6A -0.66721
1A -> 7A -0.23443
1B -> 6B -0.30546
1B -> 7B -0.63783
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0624 eV 77.19 nm f=0.7793 <S**2>=0.000
1A -> 6A -0.23443
1A -> 7A 0.66721
1B -> 6B 0.63783
1B -> 7B -0.30546
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.2234 eV 76.42 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.18016
1A -> 9A -0.68381
1B -> 8B -0.66698
1B -> 9B -0.23490
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:31:50 2021, MaxMem= 33554432 cpu: 6.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 59 6.519555
Leave Link 108 at Tue Jan 19 19:31:50 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 Jan 19 19:31:51 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:31:51 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 Jan 19 19:31:51 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:31:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:31:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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= 479193 trying DSYEV.
Harris En=-0.939137897174257
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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=8160183.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.924449609657671
DIIS: error= 1.85D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.924449609657671 IErMin= 1 ErrMin= 1.85D-04
ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 1.48D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.295 Goal= None Shift= 0.000
Gap= 1.295 Goal= None Shift= 0.000
RMSDP=2.54D-05 MaxDP=3.48D-04 OVMax= 5.86D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.924450026141145 Delta-E= -0.000000416483 Rises=F Damp=F
DIIS: error= 2.00D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.924450026141145 IErMin= 2 ErrMin= 2.00D-05
ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-09 BMatP= 1.48D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.182D-01 0.982D+00
Coeff: 0.182D-01 0.982D+00
Gap= 0.044 Goal= None Shift= 0.000
Gap= 0.044 Goal= None Shift= 0.000
RMSDP=1.43D-06 MaxDP=2.92D-05 DE=-4.16D-07 OVMax= 5.97D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.924445138613547 Delta-E= 0.000004887528 Rises=F Damp=F
DIIS: error= 1.65D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.924445138613547 IErMin= 1 ErrMin= 1.65D-04
ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-07 BMatP= 7.84D-07
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.044 Goal= None Shift= 0.000
Gap= 0.044 Goal= None Shift= 0.000
RMSDP=1.43D-06 MaxDP=2.92D-05 DE= 4.89D-06 OVMax= 1.54D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.924445240502353 Delta-E= -0.000000101889 Rises=F Damp=F
DIIS: error= 4.55D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.924445240502353 IErMin= 2 ErrMin= 4.55D-06
ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-10 BMatP= 7.84D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.270D-01 0.103D+01
Coeff: -0.270D-01 0.103D+01
Gap= 0.044 Goal= None Shift= 0.000
Gap= 0.044 Goal= None Shift= 0.000
RMSDP=6.53D-07 MaxDP=8.18D-06 DE=-1.02D-07 OVMax= 4.95D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.924445240624132 Delta-E= -0.000000000122 Rises=F Damp=F
DIIS: error= 1.40D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.924445240624132 IErMin= 3 ErrMin= 1.40D-07
ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-13 BMatP= 8.98D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.768D-03-0.418D-01 0.104D+01
Coeff: 0.768D-03-0.418D-01 0.104D+01
Gap= 0.044 Goal= None Shift= 0.000
Gap= 0.044 Goal= None Shift= 0.000
RMSDP=8.25D-09 MaxDP=1.69D-07 DE=-1.22D-10 OVMax= 2.22D-07
SCF Done: E(UB3LYP) = -0.924445240624 A.U. after 5 cycles
NFock= 5 Conv=0.83D-08 -V/T= 2.1217
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.241106941716D-01 PE=-2.137783534821D+00 EE= 2.358429018830D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:31:53 2021, MaxMem= 33554432 cpu: 0.8
(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 0.12373288D+02
**** Warning!!: The smallest alpha delta epsilon is 0.44345396D-01
**** Warning!!: The largest beta MO coefficient is 0.12373288D+02
**** Warning!!: The smallest beta delta epsilon is 0.44345396D-01
Leave Link 801 at Tue Jan 19 19:31:53 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.393082639599004
Root 2 : 2.362186566400735
Root 3 : 9.453911249847058
Root 4 : 10.638802064900350
Root 5 : 11.231287076986550
Root 6 : 11.980878487391570
Root 7 : 13.687917122033890
Root 8 : 14.451537607606170
Root 9 : 14.451537607610130
Root 10 : 14.760512461218860
Root 11 : 14.760512464775810
Root 12 : 15.374645022795630
Root 13 : 16.067241353037500
Root 14 : 16.067241353053560
Root 15 : 16.192201746644270
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001280735937822
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001400960866005
Root 7 not converged, maximum delta is 0.001271424680254
Root 8 not converged, maximum delta is 0.003105723459649
Root 9 not converged, maximum delta is 0.003105723459377
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.346053604823072
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.346040540258316
Root 12 not converged, maximum delta is 0.001264027103294
Root 13 not converged, maximum delta is 0.089955411312453
Root 14 not converged, maximum delta is 0.089955411312508
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.393104648342258 Change is -0.000022008743254
Root 2 : 2.362117869039460 Change is -0.000068697361275
Root 3 : 9.453871351482775 Change is -0.000039898364285
Root 4 : 10.638576762255280 Change is -0.000225302645069
Root 5 : 11.231231459576130 Change is -0.000055617410420
Root 6 : 11.980622344159310 Change is -0.000256143232261
Root 7 : 13.687563223721710 Change is -0.000353898312172
Root 8 : 14.451511974825600 Change is -0.000025632780572
Root 9 : 14.451511974829480 Change is -0.000025632780645
Root 10 : 14.760465601858380 Change is -0.000046862917432
Root 11 : 14.760465603829040 Change is -0.000046857389816
Root 12 : 15.374280969840190 Change is -0.000364052955437
Root 13 : 16.067173811873540 Change is -0.000067541163964
Root 14 : 16.067173811889740 Change is -0.000067541163822
Root 15 : 16.192154772889390 Change is -0.000046973754877
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 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 0.256306969045162
Root 9 not converged, maximum delta is 0.256306969044830
Root 10 not converged, maximum delta is 0.267840864937935
Root 11 not converged, maximum delta is 0.267834526635851
Root 12 has converged.
Root 13 not converged, maximum delta is 0.138081576305652
Root 14 not converged, maximum delta is 0.138081576304725
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.393104138426817 Change is 0.000000509915441
Root 2 : 2.362117868640867 Change is -0.000000000398593
Root 3 : 9.453871341540957 Change is -0.000000009941817
Root 4 : 10.638576485471770 Change is -0.000000276783506
Root 5 : 11.231231392463620 Change is -0.000000067112501
Root 6 : 11.980621865268440 Change is -0.000000478890866
Root 7 : 13.687563040168780 Change is -0.000000183552938
Root 8 : 14.451511907258280 Change is -0.000000067567314
Root 9 : 14.451511907261730 Change is -0.000000067567752
Root 10 : 14.760465589040660 Change is -0.000000012817722
Root 11 : 14.760465593749570 Change is -0.000000010079469
Root 12 : 15.374280386544360 Change is -0.000000583295831
Root 13 : 16.067173772213970 Change is -0.000000039659571
Root 14 : 16.067173772250050 Change is -0.000000039639686
Root 15 : 16.192154516215770 Change is -0.000000256673620
Iteration 4 Dimension 81 NMult 80 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 0.215459345460726
Root 9 not converged, maximum delta is 0.215459345460838
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.365943752940201
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.365944862951265
Root 12 has converged.
Root 13 not converged, maximum delta is 0.149809898042185
Root 14 not converged, maximum delta is 0.149809898041112
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.393104138427289 Change is -0.000000000000472
Root 2 : 2.362117868641529 Change is 0.000000000000661
Root 3 : 9.453871341540957 Change is 0.000000000000000
Root 4 : 10.638576485471930 Change is 0.000000000000156
Root 5 : 11.231231392463750 Change is 0.000000000000124
Root 6 : 11.980621865268430 Change is -0.000000000000008
Root 7 : 13.687563040168840 Change is 0.000000000000060
Root 8 : 14.451511907258630 Change is 0.000000000000350
Root 9 : 14.451511907260910 Change is -0.000000000000819
Root 10 : 14.760465588959590 Change is -0.000000004789986
Root 11 : 14.760465589067560 Change is 0.000000000026900
Root 12 : 15.374280386544350 Change is -0.000000000000012
Root 13 : 16.067173772214190 Change is 0.000000000000221
Root 14 : 16.067173772229400 Change is -0.000000000020655
Root 15 : 16.192154499093910 Change is -0.000000017121860
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.501 Y2= 0.501 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= 2.120 Y2= 1.120 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= 1.002 Y2= 0.002 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= 1.009 Y2= 0.009 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= 1.002 Y2= 0.002 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= 1.031 Y2= 0.031 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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=-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 1.8803 3.5357 0.2046
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 -0.5741 0.3296 0.0967
7 0.0000 0.0000 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 -1.3997 0.1397 0.0000 1.9786 0.7789
14 -0.1397 -1.3997 0.0000 1.9786 0.7789
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 -0.1527 0.0233 0.1791
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 0.2035 0.0414 0.0627
7 0.0000 0.0000 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 0.6335 -0.0632 0.0000 0.4053 0.4577
14 0.0632 0.6335 0.0000 0.4053 0.4577
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 0.2061 2.0651 0.0000
14 -2.0651 0.2061 0.0000
15 0.3467 -1.9753 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 -0.9956 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 -0.7203 -0.7203 0.2759 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3267 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 -0.2379 -0.2379 -4.0603 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 2.0651 -0.2061
14 0.0000 0.0000 0.0000 0.0000 0.2061 2.0651
15 0.0000 0.0000 0.0000 0.0000 -2.0738 -0.3639
<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
13 203.9925 -203.9925 0.0000 0.0000
14 -203.9925 203.9925 0.0000 0.0000
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 -0.2871 0.2871 0.1914
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 -0.1168 0.1168 0.0779
7 0.0000 0.0000 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 -0.8867 -0.0088 0.0000 0.8955 0.5970
14 -0.0088 -0.8867 0.0000 0.8955 0.5970
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 -1.3931 eV -889.99 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.86518
1B -> 2B 0.86518
1A <- 2A 0.49972
1B <- 2B -0.49972
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.975640877920
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 2.3621 eV 524.89 nm f=0.2046 <S**2>=0.000
1A -> 2A 1.02789
1B -> 2B 1.02789
1A <- 2A -0.74686
1B <- 2B -0.74686
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.4539 eV 131.15 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70658
1B -> 3B 0.70658
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6386 eV 116.54 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70574
1B -> 4B 0.70574
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.2312 eV 110.39 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70735
1B -> 3B 0.70735
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9806 eV 103.49 nm f=0.0967 <S**2>=0.000
1A -> 2A 0.12615
1A -> 4A 0.70649
1B -> 2B 0.12615
1B -> 4B 0.70649
1A <- 2A -0.12248
1B <- 2B -0.12248
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6876 eV 90.58 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70675
1B -> 5B -0.70675
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4515 eV 85.79 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.38083
1A -> 7A 0.59609
1B -> 6B -0.68642
1B -> 7B -0.17084
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4515 eV 85.79 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.59609
1A -> 7A 0.38083
1B -> 6B -0.17084
1B -> 7B 0.68642
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.7605 eV 84.00 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.62198
1A -> 9A 0.33688
1B -> 8B -0.43683
1B -> 9B -0.55634
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.7605 eV 84.00 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.33688
1A -> 9A -0.62198
1B -> 8B 0.55634
1B -> 9B -0.43683
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.3743 eV 80.64 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70702
1B -> 5B -0.70702
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0672 eV 77.17 nm f=0.7789 <S**2>=0.000
1A -> 6A 0.21333
1A -> 7A -0.67425
1B -> 6B -0.57101
1B -> 7B 0.41723
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0672 eV 77.17 nm f=0.7789 <S**2>=0.000
1A -> 6A -0.67425
1A -> 7A -0.21333
1B -> 6B -0.41723
1B -> 7B -0.57101
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.1922 eV 76.57 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.65770
1A -> 9A 0.25977
1B -> 8B 0.36684
1B -> 9B 0.60455
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:32:00 2021, MaxMem= 33554432 cpu: 5.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 60 6.614041
Leave Link 108 at Tue Jan 19 19:32:00 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 3.500000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.500000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 81.8702205 81.8702205
Leave Link 202 at Tue Jan 19 19:32:00 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 0.1511934882 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:32:00 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 Jan 19 19:32:00 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:32:00 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:32:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.938337851538703
Leave Link 401 at Tue Jan 19 19:32:01 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=8160183.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.923382260968951
DIIS: error= 1.57D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.923382260968951 IErMin= 1 ErrMin= 1.57D-04
ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 1.21D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.292 Goal= None Shift= 0.000
Gap= 1.292 Goal= None Shift= 0.000
RMSDP=2.17D-05 MaxDP=2.92D-04 OVMax= 5.54D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.923382619298005 Delta-E= -0.000000358329 Rises=F Damp=F
DIIS: error= 1.90D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.923382619298005 IErMin= 2 ErrMin= 1.90D-05
ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-09 BMatP= 1.21D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.222D-01 0.978D+00
Coeff: 0.222D-01 0.978D+00
Gap= 0.043 Goal= None Shift= 0.000
Gap= 0.043 Goal= None Shift= 0.000
RMSDP=1.31D-06 MaxDP=3.20D-05 DE=-3.58D-07 OVMax= 6.17D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.923379913586193 Delta-E= 0.000002705712 Rises=F Damp=F
DIIS: error= 1.39D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.923379913586193 IErMin= 1 ErrMin= 1.39D-04
ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-07 BMatP= 6.18D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.043 Goal= None Shift= 0.000
Gap= 0.043 Goal= None Shift= 0.000
RMSDP=1.31D-06 MaxDP=3.20D-05 DE= 2.71D-06 OVMax= 3.62D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.923379868581351 Delta-E= 0.000000045005 Rises=F Damp=F
DIIS: error= 9.85D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.923379913586193 IErMin= 2 ErrMin= 9.85D-05
ErrMax= 9.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 6.18D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.223D+00 0.777D+00
Coeff: 0.223D+00 0.777D+00
Gap= 0.043 Goal= None Shift= 0.000
Gap= 0.043 Goal= None Shift= 0.000
RMSDP=2.81D-05 MaxDP=6.05D-04 DE= 4.50D-08 OVMax= 3.57D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.923366514872440 Delta-E= 0.000013353709 Rises=F Damp=F
DIIS: error= 1.02D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin=-0.923379913586193 IErMin= 2 ErrMin= 9.85D-05
ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 1.80D-07
IDIUse=3 WtCom= 2.38D-01 WtEn= 7.62D-01
EnCoef did 100 forward-backward iterations
Coeff-Com: -0.253D-01 0.935D+00 0.902D-01
Coeff-En: 0.665D+00 0.335D+00 0.682D-03
Coeff: 0.500D+00 0.478D+00 0.220D-01
Gap= 0.043 Goal= None Shift= 0.000
Gap= 0.043 Goal= None Shift= 0.000
RMSDP=1.85D-05 MaxDP=3.97D-04 DE= 1.34D-05 OVMax= 2.35D-03
Cycle 6 Pass 1 IDiag 1:
E=-0.923378942795849 Delta-E= -0.000012427923 Rises=F Damp=F
DIIS: error= 2.86D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 1 EnMin=-0.923379913586193 IErMin= 2 ErrMin= 9.85D-05
ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 1.80D-07
IDIUse=3 WtCom= 3.72D-01 WtEn= 6.28D-01
Coeff-Com: -0.786D-02-0.992D+00-0.907D+00 0.291D+01
Coeff-En: 0.000D+00 0.761D+00 0.000D+00 0.239D+00
Coeff: -0.292D-02 0.109D+00-0.337D+00 0.123D+01
Gap= 0.043 Goal= None Shift= 0.000
Gap= 0.043 Goal= None Shift= 0.000
RMSDP=5.68D-06 MaxDP=1.24D-04 DE=-1.24D-05 OVMax= 7.23D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.923379949093796 Delta-E= -0.000001006298 Rises=F Damp=F
DIIS: error= 5.89D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.923379949093796 IErMin= 5 ErrMin= 5.89D-05
ErrMax= 5.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-08 BMatP= 1.80D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.454D-03 0.968D-02-0.401D-01-0.818D-01 0.111D+01
Coeff: 0.454D-03 0.968D-02-0.401D-01-0.818D-01 0.111D+01
Gap= 0.043 Goal= None Shift= 0.000
Gap= 0.043 Goal= None Shift= 0.000
RMSDP=1.47D-06 MaxDP=3.27D-05 DE=-1.01D-06 OVMax= 1.92D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.923379993604061 Delta-E= -0.000000044510 Rises=F Damp=F
DIIS: error= 5.30D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.923379993604061 IErMin= 6 ErrMin= 5.30D-07
ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-12 BMatP= 6.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.575D-03 0.138D-01-0.468D-01-0.106D+00 0.135D+01-0.215D+00
Coeff: 0.575D-03 0.138D-01-0.468D-01-0.106D+00 0.135D+01-0.215D+00
Gap= 0.043 Goal= None Shift= 0.000
Gap= 0.043 Goal= None Shift= 0.000
RMSDP=4.02D-08 MaxDP=8.54D-07 DE=-4.45D-08 OVMax= 5.13D-06
Cycle 9 Pass 1 IDiag 1:
E=-0.923379993592119 Delta-E= 0.000000000012 Rises=F Damp=F
DIIS: error= 7.52D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 6 EnMin=-0.923379993604061 IErMin= 7 ErrMin= 7.52D-08
ErrMax= 7.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-14 BMatP= 5.24D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.198D-06-0.241D-02-0.109D-02 0.574D-02-0.131D-01-0.136D+00
Coeff-Com: 0.115D+01
Coeff: -0.198D-06-0.241D-02-0.109D-02 0.574D-02-0.131D-01-0.136D+00
Coeff: 0.115D+01
Gap= 0.043 Goal= None Shift= 0.000
Gap= 0.043 Goal= None Shift= 0.000
RMSDP=5.54D-09 MaxDP=1.36D-07 DE= 1.19D-11 OVMax= 7.41D-07
SCF Done: E(UB3LYP) = -0.923379993592 A.U. after 9 cycles
NFock= 9 Conv=0.55D-08 -V/T= 2.1177
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.261111999248D-01 PE=-2.134394086769D+00 EE= 2.337094050835D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:32:03 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 0.12367590D+02
**** Warning!!: The smallest alpha delta epsilon is 0.43038606D-01
**** Warning!!: The largest beta MO coefficient is 0.12367590D+02
**** Warning!!: The smallest beta delta epsilon is 0.43038606D-01
Leave Link 801 at Tue Jan 19 19:32:03 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.352174547505424
Root 2 : 2.289277296346885
Root 3 : 9.421544098080563
Root 4 : 10.630576360810590
Root 5 : 11.188875380481000
Root 6 : 11.978254881258410
Root 7 : 13.772452656341270
Root 8 : 14.458034833289660
Root 9 : 14.458034833292120
Root 10 : 14.728744417370190
Root 11 : 14.728744523633590
Root 12 : 15.458462786154940
Root 13 : 16.070662849885530
Root 14 : 16.070662849897470
Root 15 : 16.163771643791140
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001293156864257
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001306547724278
Root 7 not converged, maximum delta is 0.001238712464004
Root 8 not converged, maximum delta is 0.213995122513795
Root 9 not converged, maximum delta is 0.213995122513835
Root 10 not converged, maximum delta is 0.430891073924805
Root 11 not converged, maximum delta is 0.430898386681845
Root 12 not converged, maximum delta is 0.001210689284315
Root 13 not converged, maximum delta is 0.156296191555918
Root 14 not converged, maximum delta is 0.156296191555798
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.352189952631346 Change is -0.000015405125921
Root 2 : 2.289209363615045 Change is -0.000067932731840
Root 3 : 9.421508468514347 Change is -0.000035629566217
Root 4 : 10.630401714734370 Change is -0.000174646076218
Root 5 : 11.188824409392400 Change is -0.000050971088604
Root 6 : 11.978031319405880 Change is -0.000223561852532
Root 7 : 13.772127982975810 Change is -0.000324673365455
Root 8 : 14.457985068792870 Change is -0.000049764496784
Root 9 : 14.457985068795010 Change is -0.000049764497110
Root 10 : 14.728700100571600 Change is -0.000044316798586
Root 11 : 14.728700142754280 Change is -0.000044380879318
Root 12 : 15.458121150528420 Change is -0.000341635626519
Root 13 : 16.070573702417420 Change is -0.000089147468117
Root 14 : 16.070573702427930 Change is -0.000089147469540
Root 15 : 16.163711172788950 Change is -0.000060471002188
Iteration 3 Dimension 78 NMult 60 NNew 18
CISAX will form 18 AO SS matrices at one time.
NMat= 18 NSing= 18 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 0.197155434298607
Root 9 not converged, maximum delta is 0.197155434298702
Root 10 not converged, maximum delta is 0.516840889405701
Root 11 not converged, maximum delta is 0.516845128373764
Root 12 has converged.
Root 13 not converged, maximum delta is 0.229889499829865
Root 14 not converged, maximum delta is 0.229889499829691
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.352188977293120 Change is 0.000000975338226
Root 2 : 2.289209363450681 Change is -0.000000000164364
Root 3 : 9.421508460132573 Change is -0.000000008381773
Root 4 : 10.630401608442030 Change is -0.000000106292343
Root 5 : 11.188824336569070 Change is -0.000000072823330
Root 6 : 11.978030968093640 Change is -0.000000351312236
Root 7 : 13.772127823197510 Change is -0.000000159778297
Root 8 : 14.457984942414740 Change is -0.000000126378137
Root 9 : 14.457984942415920 Change is -0.000000126379091
Root 10 : 14.728699915073050 Change is -0.000000185498550
Root 11 : 14.728699918281280 Change is -0.000000224472993
Root 12 : 15.458120567434920 Change is -0.000000583093504
Root 13 : 16.070573460749110 Change is -0.000000241668304
Root 14 : 16.070573460760580 Change is -0.000000241667347
Root 15 : 16.163711050300630 Change is -0.000000122488321
Iteration 4 Dimension 82 NMult 78 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 not converged, maximum delta is 0.474417506315492
Root 9 not converged, maximum delta is 0.474417506315284
Root 10 not converged, maximum delta is 0.142535933041032
Root 11 not converged, maximum delta is 0.142530799866573
Root 12 has converged.
Root 13 not converged, maximum delta is 0.318375286132212
Root 14 not converged, maximum delta is 0.318375286131921
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.352188977287861 Change is 0.000000000005259
Root 2 : 2.289209363450358 Change is -0.000000000000323
Root 3 : 9.421508460132573 Change is 0.000000000000000
Root 4 : 10.630401608441940 Change is -0.000000000000085
Root 5 : 11.188824336569140 Change is 0.000000000000074
Root 6 : 11.978030968093680 Change is 0.000000000000041
Root 7 : 13.772127823197520 Change is 0.000000000000009
Root 8 : 14.457984942364690 Change is -0.000000000050044
Root 9 : 14.457984942366670 Change is -0.000000000049246
Root 10 : 14.728699914492720 Change is -0.000000000580330
Root 11 : 14.728699915025820 Change is -0.000000003255457
Root 12 : 15.458120567434880 Change is -0.000000000000036
Root 13 : 16.070573460265120 Change is -0.000000000483988
Root 14 : 16.070573460272290 Change is -0.000000000488296
Root 15 : 16.163711003673940 Change is -0.000000046626691
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.534 Y2= 0.534 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= 2.175 Y2= 1.175 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= 1.002 Y2= 0.002 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= 1.009 Y2= 0.009 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= 1.002 Y2= 0.002 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= 1.031 Y2= 0.031 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.001 Y2= 0.001 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= 1.001 Y2= 0.001 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= 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=-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= 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 1.8722 3.5052 0.1966
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 -0.5745 0.3301 0.0969
7 0.0000 0.0000 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 -1.0410 -0.9451 0.0000 1.9769 0.7783
14 -0.9451 1.0410 0.0000 1.9769 0.7783
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 -0.1467 0.0215 0.1707
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 0.2027 0.0411 0.0623
7 0.0000 0.0000 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 0.4715 0.4281 0.0000 0.4055 0.4578
14 0.4281 -0.4715 0.0000 0.4055 0.4578
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 -1.4156 1.5591 0.0000
14 1.5591 1.4156 0.0000
15 0.3528 -2.0086 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 -0.9706 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 -0.7187 -0.7187 0.2723 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3409 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 -0.2322 -0.2322 -4.1326 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 1.5591 1.4156
14 0.0000 0.0000 0.0000 0.0000 1.4156 -1.5591
15 0.0000 0.0000 0.0000 0.0000 -2.1005 -0.3690
<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 -1042.0881 1042.0882 0.0000 0.0000
14 1042.0881 -1042.0882 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 -0.2747 0.2747 0.1832
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 -0.1165 0.1165 0.0777
7 0.0000 0.0000 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 -0.4908 -0.4046 0.0000 0.8954 0.5969
14 -0.4046 -0.4908 0.0000 0.8954 0.5969
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 -1.3522 eV -916.91 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.87450
1B -> 2B 0.87450
1A <- 2A 0.51563
1B <- 2B -0.51563
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.973072026317
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 2.2892 eV 541.60 nm f=0.1966 <S**2>=0.000
1A -> 2A 1.04123
1B -> 2B 1.04123
1A <- 2A -0.76507
1B <- 2B -0.76507
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.4215 eV 131.60 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70668
1B -> 3B 0.70668
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6304 eV 116.63 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70579
1B -> 4B 0.70579
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.1888 eV 110.81 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70736
1B -> 3B 0.70736
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9780 eV 103.51 nm f=0.0969 <S**2>=0.000
1A -> 2A 0.12651
1A -> 4A 0.70653
1B -> 2B 0.12651
1B -> 4B 0.70653
1A <- 2A -0.12317
1B <- 2B -0.12317
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7721 eV 90.03 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70686
1B -> 5B -0.70686
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4580 eV 85.75 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70678
1B -> 6B -0.45438
1B -> 7B -0.54213
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4580 eV 85.75 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70678
1B -> 6B 0.54213
1B -> 7B -0.45438
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.7287 eV 84.18 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.29143
1A -> 9A 0.64452
1B -> 8B 0.70202
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.7287 eV 84.18 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.64452
1A -> 9A -0.29143
1B -> 9B 0.70202
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.4581 eV 80.21 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70703
1B -> 5B -0.70703
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0706 eV 77.15 nm f=0.7783 <S**2>=0.000
1A -> 6A -0.37631
1A -> 7A -0.59877
1B -> 6B -0.68131
1B -> 7B -0.18958
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0706 eV 77.15 nm f=0.7783 <S**2>=0.000
1A -> 6A 0.59877
1A -> 7A -0.37631
1B -> 6B 0.18958
1B -> 7B -0.68131
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.1637 eV 76.71 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.70340
1B -> 8B -0.42818
1B -> 9B -0.56278
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:32:10 2021, MaxMem= 33554432 cpu: 6.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 61 6.708528
Leave Link 108 at Tue Jan 19 19:32:10 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 3.550000( 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 Jan 19 19:32:10 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:32:11 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= 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 Jan 19 19:32:11 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:32:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:32:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.937586603710148
Leave Link 401 at Tue Jan 19 19:32:11 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=8160101.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.922371437481874
DIIS: error= 1.29D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.922371437481874 IErMin= 1 ErrMin= 1.29D-04
ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-07 BMatP= 9.62D-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= 1.289 Goal= None Shift= 0.000
Gap= 1.289 Goal= None Shift= 0.000
RMSDP=1.82D-05 MaxDP=2.72D-04 OVMax= 5.25D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.922371746906836 Delta-E= -0.000000309425 Rises=F Damp=F
DIIS: error= 1.80D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.922371746906836 IErMin= 2 ErrMin= 1.80D-05
ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-09 BMatP= 9.62D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.273D-01 0.973D+00
Coeff: 0.273D-01 0.973D+00
Gap= 0.042 Goal= None Shift= 0.000
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=1.17D-06 MaxDP=2.63D-05 DE=-3.09D-07 OVMax= 5.33D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.922371848418052 Delta-E= -0.000000101511 Rises=F Damp=F
DIIS: error= 1.13D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.922371848418052 IErMin= 1 ErrMin= 1.13D-04
ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 4.62D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.042 Goal= None Shift= 0.000
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=1.17D-06 MaxDP=2.63D-05 DE=-1.02D-07 OVMax= 1.15D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.922371908264835 Delta-E= -0.000000059847 Rises=F Damp=F
DIIS: error= 3.74D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.922371908264835 IErMin= 2 ErrMin= 3.74D-06
ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-10 BMatP= 4.62D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.275D-01 0.103D+01
Coeff: -0.275D-01 0.103D+01
Gap= 0.042 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV.
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=5.38D-07 MaxDP=1.11D-05 DE=-5.98D-08 OVMax= 2.42D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.922371907708218 Delta-E= 0.000000000557 Rises=F Damp=F
DIIS: error= 7.03D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.922371908264835 IErMin= 2 ErrMin= 3.74D-06
ErrMax= 7.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-10 BMatP= 5.32D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.218D-01 0.811D+00 0.211D+00
Coeff: -0.218D-01 0.811D+00 0.211D+00
Gap= 0.042 Goal= None Shift= 0.000
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=5.60D-07 MaxDP=1.21D-05 DE= 5.57D-10 OVMax= 7.13D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.922371905283157 Delta-E= 0.000000002425 Rises=F Damp=F
DIIS: error= 1.55D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.922371908264835 IErMin= 2 ErrMin= 3.74D-06
ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 5.32D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.768D-03-0.393D-01 0.713D+00 0.325D+00
Coeff: 0.768D-03-0.393D-01 0.713D+00 0.325D+00
Gap= 0.042 Goal= None Shift= 0.000
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=3.85D-07 MaxDP=8.46D-06 DE= 2.43D-09 OVMax= 4.98D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.922371908339984 Delta-E= -0.000000003057 Rises=F Damp=F
DIIS: error= 1.09D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.922371908339984 IErMin= 5 ErrMin= 1.09D-07
ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 5.32D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.732D-03-0.375D-01 0.680D+00 0.310D+00 0.468D-01
Coeff: 0.732D-03-0.375D-01 0.680D+00 0.310D+00 0.468D-01
Gap= 0.042 Goal= None Shift= 0.000
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=1.90D-09 MaxDP=4.07D-08 DE=-3.06D-09 OVMax= 2.42D-07
SCF Done: E(UB3LYP) = -0.922371908340 A.U. after 7 cycles
NFock= 7 Conv=0.19D-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= 8.280546408211D-01 PE=-2.131135052304D+00 EE= 2.316445007230D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:32:13 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 0.12361890D+02
**** Warning!!: The smallest alpha delta epsilon is 0.41797805D-01
**** Warning!!: The largest beta MO coefficient is 0.12361890D+02
**** Warning!!: The smallest beta delta epsilon is 0.41797805D-01
Leave Link 801 at Tue Jan 19 19:32:13 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.312164739562771
Root 2 : 2.218429329031602
Root 3 : 9.392346108529008
Root 4 : 10.623606828637960
Root 5 : 11.149302071443330
Root 6 : 11.977479327611820
Root 7 : 13.851092106017350
Root 8 : 14.462975525723340
Root 9 : 14.462975525729560
Root 10 : 14.699613061919780
Root 11 : 14.699613074758000
Root 12 : 15.536518782074270
Root 13 : 16.072803176394800
Root 14 : 16.072803176410580
Root 15 : 16.137906521660480
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001169313214198
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001186479779897
Root 7 not converged, maximum delta is 0.001180174207405
Root 8 not converged, maximum delta is 0.004556537000257
Root 9 not converged, maximum delta is 0.004556537000459
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.491688460693569
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.491679348851494
Root 12 not converged, maximum delta is 0.001135902949879
Root 13 not converged, maximum delta is 0.152051235375202
Root 14 not converged, maximum delta is 0.152051235374840
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.312181202732196 Change is -0.000016463169425
Root 2 : 2.218361922264785 Change is -0.000067406766816
Root 3 : 9.392314064811467 Change is -0.000032043717542
Root 4 : 10.623450439197280 Change is -0.000156389440678
Root 5 : 11.149254784515850 Change is -0.000047286927478
Root 6 : 11.977286387485560 Change is -0.000192940126261
Root 7 : 13.850801969479620 Change is -0.000290136537728
Root 8 : 14.462963261377370 Change is -0.000012264345967
Root 9 : 14.462963261401290 Change is -0.000012264328273
Root 10 : 14.699553061839350 Change is -0.000060012918651
Root 11 : 14.699553090735130 Change is -0.000059971184640
Root 12 : 15.536204039867780 Change is -0.000314742206490
Root 13 : 16.072707478711380 Change is -0.000095697683419
Root 14 : 16.072707478725490 Change is -0.000095697685090
Root 15 : 16.137864974343520 Change is -0.000041547316961
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 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 0.041692480354445
Root 9 not converged, maximum delta is 0.041692480230774
Root 10 not converged, maximum delta is 0.477464853270512
Root 11 not converged, maximum delta is 0.477453760738969
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.312179396884183 Change is 0.000001805848013
Root 2 : 2.218361922185704 Change is -0.000000000079081
Root 3 : 9.392314058028820 Change is -0.000000006782646
Root 4 : 10.623450306043880 Change is -0.000000133153408
Root 5 : 11.149254701941100 Change is -0.000000082574755
Root 6 : 11.977286131808730 Change is -0.000000255676825
Root 7 : 13.850801828696870 Change is -0.000000140782755
Root 8 : 14.462963243205550 Change is -0.000000018171821
Root 9 : 14.462963243616680 Change is -0.000000017784616
Root 10 : 14.699553005946480 Change is -0.000000055892861
Root 11 : 14.699553013042800 Change is -0.000000077692338
Root 12 : 15.536203488849710 Change is -0.000000551018065
Root 13 : 16.072706931736270 Change is -0.000000546975105
Root 14 : 16.072706931749560 Change is -0.000000546975933
Root 15 : 16.137864591795710 Change is -0.000000382547812
Iteration 4 Dimension 81 NMult 80 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 0.143341725668158
Root 9 not converged, maximum delta is 0.143341725544107
Root 10 not converged, maximum delta is 0.498422494495667
Root 11 not converged, maximum delta is 0.498420394412734
Root 12 has converged.
Root 13 not converged, maximum delta is 0.303873845422607
Root 14 not converged, maximum delta is 0.303873845407975
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.312179396882930 Change is 0.000000000001253
Root 2 : 2.218361922185222 Change is -0.000000000000482
Root 3 : 9.392314058028891 Change is 0.000000000000071
Root 4 : 10.623450306043860 Change is -0.000000000000015
Root 5 : 11.149254701941150 Change is 0.000000000000059
Root 6 : 11.977286131808730 Change is -0.000000000000008
Root 7 : 13.850801828696820 Change is -0.000000000000045
Root 8 : 14.462963243205690 Change is 0.000000000000142
Root 9 : 14.462963243210900 Change is -0.000000000405775
Root 10 : 14.699553005747110 Change is -0.000000000199373
Root 11 : 14.699553006199790 Change is -0.000000006843012
Root 12 : 15.536203488849710 Change is 0.000000000000000
Root 13 : 16.072706931735660 Change is -0.000000000000613
Root 14 : 16.072706931749700 Change is 0.000000000000145
Root 15 : 16.137864590100090 Change is -0.000000001695621
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.567 Y2= 0.567 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= 2.232 Y2= 1.232 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= 1.002 Y2= 0.002 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= 1.010 Y2= 0.010 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= 1.002 Y2= 0.002 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= 1.032 Y2= 0.032 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 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= 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=-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 1.8638 3.4738 0.1888
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 -0.5739 0.3294 0.0967
7 0.0000 0.0000 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 -1.3559 -0.3697 0.0000 1.9753 0.7778
14 -0.3697 1.3559 0.0000 1.9753 0.7778
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 -0.1409 0.0199 0.1625
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 0.2016 0.0406 0.0615
7 0.0000 0.0000 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 0.6145 0.1676 0.0000 0.4057 0.4579
14 0.1676 -0.6145 0.0000 0.4057 0.4579
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 -0.5621 2.0612 0.0000
14 2.0612 0.5621 0.0000
15 0.3594 -2.0416 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 -0.9456 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 -0.7176 -0.7176 0.2650 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3522 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 -0.2260 -0.2260 -4.2046 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 2.0612 0.5621
14 0.0000 0.0000 0.0000 0.0000 0.5621 -2.0612
15 0.0000 0.0000 0.0000 0.0000 -2.1275 -0.3745
<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 -0.0005 -0.0002 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 -538.9473 538.9467 0.0000 -0.0002
14 538.9467 -538.9467 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 -0.2627 0.2627 0.1751
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 -0.1157 0.1157 0.0771
7 0.0000 0.0000 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 -0.8332 -0.0620 0.0000 0.8952 0.5968
14 -0.0620 -0.8332 0.0000 0.8952 0.5968
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 -1.3122 eV -944.87 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.88407
1B -> 2B -0.88407
1A <- 2A 0.53166
1B <- 2B 0.53166
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.970593615976
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 2.2184 eV 558.90 nm f=0.1888 <S**2>=0.000
1A -> 2A 1.05490
1B -> 2B -1.05490
1A <- 2A -0.78352
1B <- 2B 0.78352
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.3923 eV 132.01 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70676
1B -> 3B 0.70676
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6235 eV 116.71 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70584
1B -> 4B -0.70584
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.1493 eV 111.20 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70738
1B -> 3B 0.70738
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9773 eV 103.52 nm f=0.0967 <S**2>=0.000
1A -> 2A 0.12692
1A -> 4A 0.70658
1B -> 2B -0.12692
1B -> 4B -0.70658
1A <- 2A -0.12389
1B <- 2B 0.12389
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8508 eV 89.51 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70694
1B -> 5B -0.70694
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4630 eV 85.73 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.55340
1A -> 7A 0.44058
1B -> 6B -0.62482
1B -> 7B -0.33161
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4630 eV 85.73 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.44058
1A -> 7A -0.55340
1B -> 6B -0.33161
1B -> 7B 0.62482
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.6996 eV 84.35 nm f=0.0000 <S**2>=2.000
1A -> 9A -0.70594
1B -> 8B -0.68833
1B -> 9B -0.16290
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.6996 eV 84.35 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70594
1B -> 8B -0.16290
1B -> 9B 0.68833
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.5362 eV 79.80 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70704
1B -> 5B -0.70704
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 16.0727 eV 77.14 nm f=0.7778 <S**2>=0.000
1A -> 6A -0.58455
1A -> 7A -0.39802
1B -> 6B -0.64764
1B -> 7B -0.28406
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0727 eV 77.14 nm f=0.7778 <S**2>=0.000
1A -> 6A -0.39802
1A -> 7A 0.58455
1B -> 6B -0.28406
1B -> 7B 0.64764
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.1379 eV 76.83 nm f=0.0000 <S**2>=0.000
1A -> 9A -0.70707
1B -> 8B 0.69519
1B -> 9B 0.12946
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:32:20 2021, MaxMem= 33554432 cpu: 5.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 62 6.803014
Leave Link 108 at Tue Jan 19 19:32:20 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
Leave Link 202 at Tue Jan 19 19:32:20 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 0.1469936691 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:32:20 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 Jan 19 19:32:20 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:32:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:32:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.936883298128301
Leave Link 401 at Tue Jan 19 19:32:21 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=8160073.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.921414768773208
DIIS: error= 1.09D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.921414768773208 IErMin= 1 ErrMin= 1.09D-04
ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-07 BMatP= 7.98D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-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=1.56D-05 MaxDP=2.60D-04 OVMax= 4.97D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.921415040440941 Delta-E= -0.000000271668 Rises=F Damp=F
DIIS: error= 1.70D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.921415040440941 IErMin= 2 ErrMin= 1.70D-05
ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-09 BMatP= 7.98D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.300D-01 0.970D+00
Coeff: 0.300D-01 0.970D+00
Gap= 0.041 Goal= None Shift= 0.000
Gap= 0.041 Goal= None Shift= 0.000
RMSDP=1.10D-06 MaxDP=3.03D-05 DE=-2.72D-07 OVMax= 6.03D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.921417799576097 Delta-E= -0.000002759135 Rises=F Damp=F
DIIS: error= 9.45D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.921417799576097 IErMin= 1 ErrMin= 9.45D-05
ErrMax= 9.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 3.69D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.041 Goal= None Shift= 0.000
Gap= 0.041 Goal= None Shift= 0.000
RMSDP=1.10D-06 MaxDP=3.03D-05 DE=-2.76D-06 OVMax= 2.09D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.921417865168328 Delta-E= -0.000000065592 Rises=F Damp=F
DIIS: error= 2.05D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.921417865168328 IErMin= 2 ErrMin= 2.05D-05
ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-09 BMatP= 3.69D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.885D-02 0.101D+01
Coeff: -0.885D-02 0.101D+01
Gap= 0.041 Goal= None Shift= 0.000
Gap= 0.041 Goal= None Shift= 0.000
RMSDP=7.81D-06 MaxDP=1.72D-04 DE=-6.56D-08 OVMax= 1.01D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.921418382171978 Delta-E= -0.000000517004 Rises=F Damp=F
DIIS: error= 1.14D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.921418382171978 IErMin= 2 ErrMin= 2.05D-05
ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 8.35D-09
IDIUse=3 WtCom= 4.84D-01 WtEn= 5.16D-01
Coeff-Com: -0.335D-01 0.126D+01-0.230D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.162D-01 0.611D+00 0.405D+00
Gap= 0.041 Goal= None Shift= 0.000
Gap= 0.041 Goal= None Shift= 0.000
RMSDP=1.71D-05 MaxDP=3.80D-04 DE=-5.17D-07 OVMax= 2.26D-03
Cycle 6 Pass 1 IDiag 1:
E=-0.921422002942231 Delta-E= -0.000003620770 Rises=F Damp=F
DIIS: error= 3.28D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.921422002942231 IErMin= 2 ErrMin= 2.05D-05
ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 8.35D-09
IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01
Coeff-Com: -0.307D-01 0.115D+01-0.703D-01-0.502D-01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.109D-01 0.409D+00-0.250D-01 0.627D+00
Gap= 0.041 Goal= None Shift= 0.000
Gap= 0.041 Goal= None Shift= 0.000
RMSDP=6.62D-05 MaxDP=1.54D-03 DE=-3.62D-06 OVMax= 9.13D-03
Cycle 7 Pass 1 IDiag 1:
E=-0.921467547485613 Delta-E= -0.000045544543 Rises=F Damp=F
DIIS: error= 1.27D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.921467547485613 IErMin= 2 ErrMin= 2.05D-05
ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 8.35D-09
IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01
Coeff-Com: 0.688D-03-0.587D-01 0.141D+01-0.294D+00-0.600D-01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.151D-03-0.128D-01 0.309D+00-0.644D-01 0.768D+00
Gap= 0.041 Goal= None Shift= 0.000
Gap= 0.041 Goal= None Shift= 0.000
RMSDP=3.03D-04 MaxDP=7.81D-03 DE=-4.55D-05 OVMax= 4.58D-02
Cycle 8 Pass 1 IDiag 1:
E=-0.922228750450125 Delta-E= -0.000761202965 Rises=F Damp=F
DIIS: error= 6.77D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.922228750450125 IErMin= 2 ErrMin= 2.05D-05
ErrMax= 6.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-04 BMatP= 8.35D-09
IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01
Coeff-Com: 0.907D-03-0.727D-01 0.155D+01-0.432D+00-0.457D-01 0.284D-02
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.199D-03-0.159D-01 0.339D+00-0.947D-01-0.100D-01 0.782D+00
Gap= 0.041 Goal= None Shift= 0.000
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=1.28D-03 MaxDP=3.77D-02 DE=-7.61D-04 OVMax= 2.21D-01
Cycle 9 Pass 1 IDiag 1:
E=-0.928106350700156 Delta-E= -0.005877600250 Rises=F Damp=F
DIIS: error= 3.63D-02 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin=-0.928106350700156 IErMin= 2 ErrMin= 2.05D-05
ErrMax= 3.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 8.35D-09
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
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: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff: 0.100D+01
Gap= 0.077 Goal= None Shift= 0.000
Gap= 0.033 Goal= None Shift= 0.000
RMSDP=3.27D-03 MaxDP=1.05D-01 DE=-5.88D-03 OVMax= 5.20D-01
Cycle 10 Pass 1 IDiag 1:
E=-0.871356079149050 Delta-E= 0.056750271551 Rises=F Damp=F
DIIS: error= 9.70D-02 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 7 EnMin=-0.928106350700156 IErMin= 2 ErrMin= 2.05D-05
ErrMax= 9.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-02 BMatP= 8.35D-09
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.782D+00 0.218D+00
Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff: 0.782D+00 0.218D+00
Gap= 0.098 Goal= None Shift= 0.000
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=3.02D-03 MaxDP=8.77D-02 DE= 5.68D-02 OVMax= 5.29D-01
Cycle 11 Pass 1 IDiag 1:
E=-0.993953470002391 Delta-E= -0.122597390853 Rises=F Damp=F
DIIS: error= 1.46D-02 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin=-0.993953470002391 IErMin= 2 ErrMin= 2.05D-05
ErrMax= 1.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-03 BMatP= 8.35D-09
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff: 0.000D+00 0.000D+00 0.100D+01
Gap= 0.189 Goal= None Shift= 0.000
Gap= 0.195 Goal= None Shift= 0.000
RMSDP=1.29D-03 MaxDP=3.70D-02 DE=-1.23D-01 OVMax= 1.52D-01
Cycle 12 Pass 1 IDiag 1:
E= -1.00463133163887 Delta-E= -0.010677861636 Rises=F Damp=F
DIIS: error= 2.96D-03 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1.00463133163887 IErMin= 2 ErrMin= 2.05D-05
ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 8.35D-09
IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01
Coeff-Com: 0.101D-02-0.781D-01 0.152D+01-0.396D+00-0.550D-01 0.262D-02
Coeff-Com: 0.120D-03 0.995D-06 0.209D-04-0.442D-04
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.222D-03-0.171D-01 0.334D+00-0.866D-01-0.120D-01 0.574D-03
Coeff: 0.262D-04 0.218D-06 0.458D-05 0.781D+00
Gap= 0.191 Goal= None Shift= 0.000
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=2.16D-04 MaxDP=1.12D-02 DE=-1.07D-02 OVMax= 1.18D-02
Cycle 13 Pass 1 IDiag 1:
E= -1.00450729345166 Delta-E= 0.000124038187 Rises=F Damp=F
DIIS: error= 2.72D-03 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin= -1.00463133163887 IErMin= 2 ErrMin= 2.05D-05
ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-04 BMatP= 8.35D-09
IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: 0.990D-03-0.777D-01 0.152D+01-0.385D+00-0.560D-01 0.238D-02
Coeff-Com: 0.114D-03-0.163D-06 0.427D-04-0.579D-04-0.355D-04
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.990D-03-0.777D-01 0.152D+01-0.385D+00-0.560D-01 0.238D-02
Coeff: 0.114D-03-0.163D-06 0.427D-04-0.579D-04-0.355D-04
Gap= 0.014 Goal= None Shift= 0.000
Gap= 0.014 Goal= None Shift= 0.000
RMSDP=5.31D-03 MaxDP=1.18D-01 DE= 1.24D-04 OVMax= 6.69D-01
Cycle 14 Pass 1 IDiag 1:
E=-0.921417861082067 Delta-E= 0.083089432370 Rises=F Damp=F
DIIS: error= 1.87D-05 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=10 EnMin= -1.00463133163887 IErMin=12 ErrMin= 1.87D-05
ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-09 BMatP= 8.35D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.994D-03-0.772D-01 0.150D+01-0.378D+00-0.555D-01 0.229D-02
Coeff-Com: 0.110D-03-0.411D-06 0.457D-04-0.589D-04-0.384D-04 0.112D-01
Coeff: 0.994D-03-0.772D-01 0.150D+01-0.378D+00-0.555D-01 0.229D-02
Coeff: 0.110D-03-0.411D-06 0.457D-04-0.589D-04-0.384D-04 0.112D-01
Gap= 0.041 Goal= None Shift= 0.000
Gap= 0.041 Goal= None Shift= 0.000
RMSDP=5.14D-08 MaxDP=1.19D-06 DE= 8.31D-02 OVMax= 6.63D-06
Cycle 15 Pass 1 IDiag 1:
E=-0.921417862025909 Delta-E= -0.000000000944 Rises=F Damp=F
DIIS: error= 1.93D-05 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=10 EnMin= -1.00463133163887 IErMin=12 ErrMin= 1.87D-05
ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-09 BMatP= 6.17D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 13 BigCof= 19.34 CofMax= 10.00 Det=-1.36D-16
Inversion failed. Reducing to 12 matrices.
Large coefficients: NSaved= 12 BigCof= 18.65 CofMax= 10.00 Det=-1.44D-16
Inversion failed. Reducing to 11 matrices.
Large coefficients: NSaved= 11 BigCof= 22.00 CofMax= 10.00 Det=-3.39D-16
Inversion failed. Reducing to 10 matrices.
Large coefficients: NSaved= 10 BigCof= 26.17 CofMax= 10.00 Det=-1.58D-15
Inversion failed. Reducing to 9 matrices.
Large coefficients: NSaved= 9 BigCof= 25.89 CofMax= 10.00 Det=-1.37D-14
Inversion failed. Reducing to 8 matrices.
Large coefficients: NSaved= 8 BigCof= 25.82 CofMax= 10.00 Det=-2.31D-14
Inversion failed. Reducing to 7 matrices.
Large coefficients: NSaved= 7 BigCof= 27.43 CofMax= 10.00 Det=-3.56D-14
Inversion failed. Reducing to 6 matrices.
Large coefficients: NSaved= 6 BigCof= 30.87 CofMax= 10.00 Det=-2.24D-13
Inversion failed. Reducing to 5 matrices.
Large coefficients: NSaved= 5 BigCof= 31.11 CofMax= 10.00 Det=-5.31D-13
Inversion failed. Reducing to 4 matrices.
Large coefficients: NSaved= 4 BigCof= 31.22 CofMax= 10.00 Det=-1.06D-12
Inversion failed. Reducing to 3 matrices.
Large coefficients: NSaved= 3 BigCof= 31.01 CofMax= 10.00 Det=-1.34D-12
Inversion failed. Reducing to 2 matrices.
Large coefficients: NSaved= 2 BigCof= 31.13 CofMax= 10.00 Det=-6.79D-12
Coeff-Com: 0.311D+02-0.301D+02
Coeff: 0.311D+02-0.301D+02
Gap= 0.041 Goal= None Shift= 0.000
Gap= 0.041 Goal= None Shift= 0.000
RMSDP=1.59D-06 MaxDP=3.64D-05 DE=-9.44D-10 OVMax= 2.06D-04
Cycle 16 Pass 1 IDiag 1:
E=-0.921417847083369 Delta-E= 0.000000014943 Rises=F Damp=F
DIIS: error= 1.02D-07 at cycle 14 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.921417862025909 IErMin= 3 ErrMin= 1.02D-07
ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 6.17D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.316D+01-0.306D+01 0.902D+00
Coeff: 0.316D+01-0.306D+01 0.902D+00
Gap= 0.041 Goal= None Shift= 0.000
Gap= 0.041 Goal= None Shift= 0.000
RMSDP=1.22D-08 MaxDP=4.01D-07 DE= 1.49D-08 OVMax= 2.10D-06
Cycle 17 Pass 1 IDiag 1:
E=-0.921417847081172 Delta-E= 0.000000000002 Rises=F Damp=F
DIIS: error= 3.97D-07 at cycle 15 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.921417862025909 IErMin= 3 ErrMin= 1.02D-07
ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 1.43D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.258D+01-0.250D+01 0.854D+00 0.665D-01
Coeff: 0.258D+01-0.250D+01 0.854D+00 0.665D-01
Gap= 0.041 Goal= None Shift= 0.000
Gap= 0.041 Goal= None Shift= 0.000
RMSDP=9.98D-09 MaxDP=2.31D-07 DE= 2.20D-12 OVMax= 1.35D-06
SCF Done: E(UB3LYP) = -0.921417847081 A.U. after 17 cycles
NFock= 17 Conv=0.10D-07 -V/T= 2.1102
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.299400604720D-01 PE=-2.127996818720D+00 EE= 2.296452421138D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:32:25 2021, MaxMem= 33554432 cpu: 2.4
(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 0.12356392D+02
**** Warning!!: The smallest alpha delta epsilon is 0.40619233D-01
**** Warning!!: The largest beta MO coefficient is 0.12356393D+02
**** Warning!!: The smallest beta delta epsilon is 0.40619233D-01
Leave Link 801 at Tue Jan 19 19:32:25 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 : -1.273068759536763
Root 2 : 2.149584452132324
Root 3 : 9.366220834015824
Root 4 : 10.617756433537400
Root 5 : 11.112629552974870
Root 6 : 11.978441784594710
Root 7 : 13.923471017436500
Root 8 : 14.466605154140030
Root 9 : 14.466605154171020
Root 10 : 14.672865778810820
Root 11 : 14.672867610677810
Root 12 : 15.608350418995310
Root 13 : 16.073766353346910
Root 14 : 16.073766353360290
Root 15 : 16.114469854575720
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001022589797615
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001050620287919
Root 7 not converged, maximum delta is 0.001102086617424
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.502577546069970
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.502577546079263
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.402550571589178
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.402539706160434
Root 12 not converged, maximum delta is 0.001075809791230
Root 13 not converged, maximum delta is 0.072970971082680
Root 14 not converged, maximum delta is 0.072970971088609
Root 15 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.273085620261348 Change is -0.000016860724585
Root 2 : 2.149517484725993 Change is -0.000066967406331
Root 3 : 9.366191637177876 Change is -0.000029196837947
Root 4 : 10.617619337695930 Change is -0.000137095841468
Root 5 : 11.112583999115290 Change is -0.000045553859572
Root 6 : 11.978277152602790 Change is -0.000164631991925
Root 7 : 13.923218333889200 Change is -0.000252683547296
Root 8 : 14.466568653161620 Change is -0.000036501009397
Root 9 : 14.466568653168900 Change is -0.000036500971132
Root 10 : 14.672829028239680 Change is -0.000038582438129
Root 11 : 14.672829112684870 Change is -0.000036666125953
Root 12 : 15.607994349733960 Change is -0.000356069261350
Root 13 : 16.073674678894600 Change is -0.000091674452313
Root 14 : 16.073674678906730 Change is -0.000091674453557
Root 15 : 16.114418934244480 Change is -0.000050920331239
Iteration 3 Dimension 80 NMult 60 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 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 0.236628196847182
Root 9 not converged, maximum delta is 0.236628196847127
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.414588376281406
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.414618126413937
Root 12 has converged.
No map to state 13
New state 14 was old state 13
Root 14 not converged, maximum delta is 0.030554657013846
New state 15 was old state 14
Root 15 not converged, maximum delta is 0.030554657014113
Excitation Energies [eV] at current iteration:
Root 1 : -1.273083103134338 Change is 0.000002517127010
Root 2 : 2.149517484582499 Change is -0.000000000143494
Root 3 : 9.366191631614834 Change is -0.000000005563041
Root 4 : 10.617619161804830 Change is -0.000000175891100
Root 5 : 11.112583912320920 Change is -0.000000086794375
Root 6 : 11.978276956504920 Change is -0.000000196097861
Root 7 : 13.923218205471040 Change is -0.000000128418157
Root 8 : 14.466568534749190 Change is -0.000000118412432
Root 9 : 14.466568534754130 Change is -0.000000118414770
Root 10 : 14.672828832865950 Change is -0.000000279818926
Root 11 : 14.672828940473550 Change is -0.000000087766137
Root 12 : 15.607993869914060 Change is -0.000000479819895
Root 13 : 15.997742937815150
Root 14 : 16.073674240004720 Change is -0.000000438889876
Root 15 : 16.073674240021090 Change is -0.000000438885647
Iteration 4 Dimension 84 NMult 80 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 not converged, maximum delta is 0.087076104708809
Root 9 not converged, maximum delta is 0.087076104708725
Root 10 not converged, maximum delta is 0.048758441332355
Root 11 not converged, maximum delta is 0.048737955930820
Root 12 has converged.
Root 13 not converged, maximum delta is 0.003533234365125
Root 14 not converged, maximum delta is 0.286448455837179
Root 15 not converged, maximum delta is 0.286448455837267
Excitation Energies [eV] at current iteration:
Root 1 : -1.273082763579068 Change is 0.000000339555270
Root 2 : 2.149517484582231 Change is -0.000000000000268
Root 3 : 9.366191631614992 Change is 0.000000000000157
Root 4 : 10.617619161777100 Change is -0.000000000027733
Root 5 : 11.112583912320900 Change is -0.000000000000015
Root 6 : 11.978276956504940 Change is 0.000000000000014
Root 7 : 13.923218205471170 Change is 0.000000000000130
Root 8 : 14.466568534749890 Change is 0.000000000000698
Root 9 : 14.466568534754160 Change is 0.000000000000024
Root 10 : 14.672828832015560 Change is -0.000000000850389
Root 11 : 14.672828832776350 Change is -0.000000107697193
Root 12 : 15.607993869914140 Change is 0.000000000000073
Root 13 : 15.987219046920240 Change is -0.010523890894906
Root 14 : 16.073674240006220 Change is 0.000000000001501
Root 15 : 16.073674240016310 Change is -0.000000000004782
Iteration 5 Dimension 86 NMult 84 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 0.123027771926879
Root 9 not converged, maximum delta is 0.123027771926890
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.245008933836725
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.245008846810740
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.026656077765073
Root 15 not converged, maximum delta is 0.026656077765030
Excitation Energies [eV] at current iteration:
Root 1 : -1.273082718586846 Change is 0.000000044992222
Root 2 : 2.149517484582882 Change is 0.000000000000650
Root 3 : 9.366191631614702 Change is -0.000000000000290
Root 4 : 10.617619161775010 Change is -0.000000000002083
Root 5 : 11.112583912320680 Change is -0.000000000000222
Root 6 : 11.978276956505000 Change is 0.000000000000062
Root 7 : 13.923218205471100 Change is -0.000000000000076
Root 8 : 14.466568534751110 Change is 0.000000000001224
Root 9 : 14.466568534753050 Change is -0.000000000001109
Root 10 : 14.672828832007950 Change is -0.000000000768400
Root 11 : 14.672828832014730 Change is -0.000000000000825
Root 12 : 15.607993869914010 Change is -0.000000000000130
Root 13 : 15.987218910526520 Change is -0.000000136393716
Root 14 : 16.073674240006580 Change is 0.000000000000350
Root 15 : 16.073674240015980 Change is -0.000000000000326
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.602 Y2= 0.602 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= 2.291 Y2= 1.291 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= 1.002 Y2= 0.002 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= 1.010 Y2= 0.010 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= 1.002 Y2= 0.002 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= 1.032 Y2= 0.032 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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=-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 1.8551 3.4414 0.1812
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 -0.5722 0.3274 0.0961
7 0.0000 0.0000 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 -1.1199 -0.8483 0.0000 1.9738 0.7773
15 -0.8483 1.1199 0.0000 1.9738 0.7773
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 -0.1353 0.0183 0.1545
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 0.2000 0.0400 0.0606
7 0.0000 0.0000 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 0.5078 0.3847 0.0000 0.4059 0.4581
15 0.3847 -0.5078 0.0000 0.4059 0.4581
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 -1.3085 1.7274 0.0000
15 1.7274 1.3085 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 -0.9205 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 -0.7170 -0.7170 0.2543 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3603 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 -0.2194 -0.2194 -4.2760 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 1.7274 1.3085
15 0.0000 0.0000 0.0000 0.0000 1.3085 -1.7274
<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 -1036.2512 1036.2512 0.0000 0.0000
15 1036.2512 -1036.2512 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 -0.2510 0.2510 0.1673
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 -0.1144 0.1144 0.0763
7 0.0000 0.0000 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 -0.5687 -0.3263 0.0000 0.8951 0.5967
15 -0.3263 -0.5687 0.0000 0.8951 0.5967
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.2731 eV -973.89 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.89391
1B -> 2B 0.89391
1A <- 2A 0.54781
1B <- 2B -0.54781
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.968202778164
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 2.1495 eV 576.80 nm f=0.1812 <S**2>=0.000
1A -> 2A 1.06888
1B -> 2B 1.06888
1A <- 2A -0.80221
1B <- 2B -0.80221
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.3662 eV 132.37 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70682
1B -> 3B 0.70682
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6176 eV 116.77 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70589
1B -> 4B 0.70589
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.1126 eV 111.57 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70739
1B -> 3B 0.70739
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9783 eV 103.51 nm f=0.0961 <S**2>=0.000
1A -> 2A 0.12740
1A -> 4A 0.70662
1B -> 2B 0.12740
1B -> 4B 0.70662
1A <- 2A -0.12464
1B <- 2B -0.12464
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9232 eV 89.05 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70700
1B -> 5B -0.70700
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4666 eV 85.70 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.66758
1A -> 7A -0.23388
1B -> 6B -0.63948
1B -> 7B 0.30237
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4666 eV 85.70 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.23388
1A -> 7A -0.66758
1B -> 6B 0.30237
1B -> 7B 0.63948
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.6728 eV 84.50 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.33572
1A -> 9A -0.62260
1B -> 8B -0.13734
1B -> 9B 0.69389
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.6728 eV 84.50 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.62260
1A -> 9A 0.33572
1B -> 8B -0.69389
1B -> 9B -0.13734
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.6080 eV 79.44 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70704
1B -> 5B -0.70704
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 15.9872 eV 77.55 nm f=0.0000 <S**2>=2.000
1A -> 10A -0.70713
1B -> 10B 0.70713
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0737 eV 77.13 nm f=0.7773 <S**2>=0.000
1A -> 6A -0.67139
1A -> 7A -0.22217
1B -> 6B -0.69093
1B -> 7B -0.15078
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.0737 eV 77.13 nm f=0.7773 <S**2>=0.000
1A -> 6A -0.22217
1A -> 7A 0.67139
1B -> 6B -0.15078
1B -> 7B 0.69093
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:32:32 2021, MaxMem= 33554432 cpu: 6.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 63 6.897500
Leave Link 108 at Tue Jan 19 19:32:32 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 3.650000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.650000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 75.2794296 75.2794296
Leave Link 202 at Tue Jan 19 19:32:32 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 0.1449800571 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:32:32 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= 1.79D-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 Jan 19 19:32:32 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:32:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:32:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.936225538976890
Leave Link 401 at Tue Jan 19 19:32:33 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=8160019.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.920509925842736
DIIS: error= 1.01D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.920509925842736 IErMin= 1 ErrMin= 1.01D-04
ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-07 BMatP= 7.22D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.285 Goal= None Shift= 0.000
Gap= 1.285 Goal= None Shift= 0.000
RMSDP=1.43D-05 MaxDP=2.46D-04 OVMax= 4.70D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.920510169010416 Delta-E= -0.000000243168 Rises=F Damp=F
DIIS: error= 1.60D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.920510169010416 IErMin= 2 ErrMin= 1.60D-05
ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 7.22D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.277D-01 0.972D+00
Coeff: 0.277D-01 0.972D+00
Gap= 0.040 Goal= None Shift= 0.000
Gap= 0.040 Goal= None Shift= 0.000
RMSDP=9.74D-07 MaxDP=2.42D-05 DE=-2.43D-07 OVMax= 4.73D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.920514792870781 Delta-E= -0.000004623860 Rises=F Damp=F
DIIS: error= 8.85D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.920514792870781 IErMin= 1 ErrMin= 8.85D-05
ErrMax= 8.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-07 BMatP= 3.46D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.039 Goal= None Shift= 0.000
Gap= 0.039 Goal= None Shift= 0.000
RMSDP=9.74D-07 MaxDP=2.42D-05 DE=-4.62D-06 OVMax= 1.42D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.920514824140148 Delta-E= -0.000000031269 Rises=F Damp=F
DIIS: error= 3.16D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.920514824140148 IErMin= 2 ErrMin= 3.16D-05
ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 3.46D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.296D-01 0.970D+00
Coeff: 0.296D-01 0.970D+00
Gap= 0.039 Goal= None Shift= 0.000
Gap= 0.039 Goal= None Shift= 0.000
RMSDP=1.21D-05 MaxDP=2.69D-04 DE=-3.13D-08 OVMax= 1.56D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.920512167208244 Delta-E= 0.000002656932 Rises=F Damp=F
DIIS: error= 4.61D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.920514824140148 IErMin= 2 ErrMin= 3.16D-05
ErrMax= 4.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 1.83D-08
IDIUse=3 WtCom= 3.18D-01 WtEn= 6.82D-01
Coeff-Com: -0.252D-01 0.960D+00 0.655D-01
Coeff-En: 0.000D+00 0.965D+00 0.350D-01
Coeff: -0.800D-02 0.963D+00 0.447D-01
Gap= 0.039 Goal= None Shift= 0.000
Gap= 0.039 Goal= None Shift= 0.000
RMSDP=7.73D-06 MaxDP=1.69D-04 DE= 2.66D-06 OVMax= 9.89D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.920514567741694 Delta-E= -0.000002400533 Rises=F Damp=F
DIIS: error= 1.48D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.920514824140148 IErMin= 2 ErrMin= 3.16D-05
ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-07 BMatP= 1.83D-08
IDIUse=3 WtCom= 4.51D-01 WtEn= 5.49D-01
Coeff-Com: -0.173D-01 0.658D+00-0.101D+00 0.461D+00
Coeff-En: 0.000D+00 0.845D+00 0.000D+00 0.155D+00
Coeff: -0.780D-02 0.760D+00-0.457D-01 0.293D+00
Gap= 0.039 Goal= None Shift= 0.000
Gap= 0.039 Goal= None Shift= 0.000
RMSDP=2.85D-06 MaxDP=6.75D-05 DE=-2.40D-06 OVMax= 3.95D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.920514826005278 Delta-E= -0.000000258264 Rises=F Damp=F
DIIS: error= 3.71D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.920514826005278 IErMin= 2 ErrMin= 3.16D-05
ErrMax= 3.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 1.83D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.309D-03-0.134D-01-0.883D+00 0.302D+01-0.112D+01
Coeff: 0.309D-03-0.134D-01-0.883D+00 0.302D+01-0.112D+01
Gap= 0.039 Goal= None Shift= 0.000
Gap= 0.039 Goal= None Shift= 0.000
RMSDP=9.31D-07 MaxDP=2.81D-05 DE=-2.58D-07 OVMax= 1.65D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.920514836550656 Delta-E= -0.000000010545 Rises=F Damp=F
DIIS: error= 7.30D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.920514836550656 IErMin= 6 ErrMin= 7.30D-08
ErrMax= 7.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 1.83D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.140D-03-0.593D-02-0.118D+00 0.402D+00-0.158D+00 0.879D+00
Coeff: 0.140D-03-0.593D-02-0.118D+00 0.402D+00-0.158D+00 0.879D+00
Gap= 0.039 Goal= None Shift= 0.000
Gap= 0.039 Goal= None Shift= 0.000
RMSDP=6.23D-09 MaxDP=2.09D-07 DE=-1.05D-08 OVMax= 7.01D-07
SCF Done: E(UB3LYP) = -0.920514836551 A.U. after 8 cycles
NFock= 8 Conv=0.62D-08 -V/T= 2.1067
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.317668883088D-01 PE=-2.124970626633D+00 EE= 2.277088446259D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:32:34 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 0.12351268D+02
**** Warning!!: The smallest alpha delta epsilon is 0.39499361D-01
**** Warning!!: The largest beta MO coefficient is 0.12351268D+02
**** Warning!!: The smallest beta delta epsilon is 0.39499361D-01
Leave Link 801 at Tue Jan 19 19:32:34 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 809553 trying DSYEV.
New state 10 was old state 11
New state 11 was old state 10
Excitation Energies [eV] at current iteration:
Root 1 : -1.234893346271586
Root 2 : 2.082687890081461
Root 3 : 9.343058967178152
Root 4 : 10.612838298765230
Root 5 : 11.078881350465320
Root 6 : 11.981001751301060
Root 7 : 13.989438074514680
Root 8 : 14.468990269028860
Root 9 : 14.468990269031810
Root 10 : 14.648403835646930
Root 11 : 14.648403836403860
Root 12 : 15.673535139423240
Root 13 : 15.841125107074730
Root 14 : 16.073672540284020
Root 15 : 16.073672540296230
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.001008384339191
Root 8 not converged, maximum delta is 0.112065317185031
Root 9 not converged, maximum delta is 0.112065317185054
Root 10 not converged, maximum delta is 0.477068443384145
Root 11 not converged, maximum delta is 0.477068442745307
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.003715969686815
Root 15 not converged, maximum delta is 0.003715969686821
Excitation Energies [eV] at current iteration:
Root 1 : -1.234902779891853 Change is -0.000009433620267
Root 2 : 2.082621436475349 Change is -0.000066453606112
Root 3 : 9.343035427831882 Change is -0.000023539346270
Root 4 : 10.612782208867250 Change is -0.000056089897982
Root 5 : 11.078837990308880 Change is -0.000043360156440
Root 6 : 11.980862615008590 Change is -0.000139136292473
Root 7 : 13.989222855873720 Change is -0.000215218640952
Root 8 : 14.468928202498280 Change is -0.000062066530587
Root 9 : 14.468928202501100 Change is -0.000062066530708
Root 10 : 14.648342298836570 Change is -0.000061536810359
Root 11 : 14.648342298841870 Change is -0.000061537561992
Root 12 : 15.673215174212620 Change is -0.000319965210618
Root 13 : 15.840966192761400 Change is -0.000158914313334
Root 14 : 16.073584420443420 Change is -0.000088119840597
Root 15 : 16.073584420454090 Change is -0.000088119842141
Iteration 3 Dimension 74 NMult 60 NNew 14
CISAX will form 14 AO SS matrices at one time.
NMat= 14 NSing= 14 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 0.096832142840170
Root 9 not converged, maximum delta is 0.096832142840180
Root 10 not converged, maximum delta is 0.077821424867557
Root 11 not converged, maximum delta is 0.077821423403631
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.008771173973905
Root 15 not converged, maximum delta is 0.008771173973907
Excitation Energies [eV] at current iteration:
Root 1 : -1.234902779892086 Change is -0.000000000000233
Root 2 : 2.082621436474520 Change is -0.000000000000829
Root 3 : 9.343035425739274 Change is -0.000000002092609
Root 4 : 10.612782208867230 Change is -0.000000000000024
Root 5 : 11.078837990308760 Change is -0.000000000000125
Root 6 : 11.980862615008620 Change is 0.000000000000027
Root 7 : 13.989222711092720 Change is -0.000000144781000
Root 8 : 14.468928084374070 Change is -0.000000118124210
Root 9 : 14.468928084376710 Change is -0.000000118124394
Root 10 : 14.648342230376870 Change is -0.000000068459702
Root 11 : 14.648342230381760 Change is -0.000000068460110
Root 12 : 15.673215174212610 Change is -0.000000000000015
Root 13 : 15.840966192761400 Change is 0.000000000000009
Root 14 : 16.073583948546690 Change is -0.000000471896727
Root 15 : 16.073583948558610 Change is -0.000000471895476
Iteration 4 Dimension 76 NMult 74 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 0.007025281692209
Root 9 not converged, maximum delta is 0.007025281692212
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.305980953376267
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.305980949480321
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.295049719716649
Root 15 not converged, maximum delta is 0.295049719716673
Excitation Energies [eV] at current iteration:
Root 1 : -1.234902779891454 Change is 0.000000000000633
Root 2 : 2.082621436475310 Change is 0.000000000000790
Root 3 : 9.343035425739354 Change is 0.000000000000080
Root 4 : 10.612782208867270 Change is 0.000000000000047
Root 5 : 11.078837990308760 Change is 0.000000000000008
Root 6 : 11.980862615008630 Change is 0.000000000000008
Root 7 : 13.989222711092730 Change is 0.000000000000003
Root 8 : 14.468928084374100 Change is 0.000000000000027
Root 9 : 14.468928084376950 Change is 0.000000000000239
Root 10 : 14.648342217952900 Change is -0.000000012428859
Root 11 : 14.648342217953900 Change is -0.000000012422965
Root 12 : 15.673215174212690 Change is 0.000000000000082
Root 13 : 15.840966192761410 Change is 0.000000000000009
Root 14 : 16.073583948548890 Change is 0.000000000002199
Root 15 : 16.073583948556030 Change is -0.000000000002577
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.638 Y2= 0.638 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= 2.353 Y2= 1.353 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= 1.002 Y2= 0.002 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= 4 X2= 1.010 Y2= 0.010 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= 1.002 Y2= 0.002 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= 1.033 Y2= 0.033 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 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= 1.002 Y2= 0.002 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= 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 1.8461 3.4082 0.1739
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 -0.5692 0.3240 0.0951
7 0.0000 0.0000 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 -1.3647 0.3315 0.0000 1.9724 0.7767
15 -0.3315 -1.3647 0.0000 1.9724 0.7767
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 -0.1298 0.0169 0.1468
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 0.1979 0.0392 0.0593
7 0.0000 0.0000 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 0.6192 -0.1504 0.0000 0.4061 0.4583
15 0.1504 0.6192 0.0000 0.4061 0.4583
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 0.5187 2.1355 0.0000
15 -2.1355 0.5187 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 -0.8955 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 -0.7168 -0.7168 0.2407 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3649 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 -0.2125 -0.2125 -4.3468 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 2.1355 -0.5187
15 0.0000 0.0000 0.0000 0.0000 0.5187 2.1355
<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
14 500.6205 -500.6205 0.0000 0.0000
15 -500.6205 500.6205 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 -0.2397 0.2397 0.1598
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 -0.1126 0.1126 0.0751
7 0.0000 0.0000 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 -0.8451 -0.0499 0.0000 0.8949 0.5966
15 -0.0499 -0.8451 0.0000 0.8949 0.5966
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.2349 eV -1004.00 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.90401
1B -> 2B 0.90401
1A <- 2A 0.56410
1B <- 2B -0.56410
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.965896680643
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 2.0826 eV 595.33 nm f=0.1739 <S**2>=0.000
1A -> 2A 1.08320
1B -> 2B 1.08320
1A <- 2A -0.82116
1B <- 2B -0.82116
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.3430 eV 132.70 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70686
1B -> 3B 0.70686
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6128 eV 116.83 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70594
1B -> 4B 0.70594
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.0788 eV 111.91 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70740
1B -> 3B 0.70740
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9809 eV 103.49 nm f=0.0951 <S**2>=0.000
1A -> 2A 0.12793
1A -> 4A 0.70666
1B -> 2B 0.12793
1B -> 4B 0.70666
1A <- 2A -0.12543
1B <- 2B -0.12543
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9892 eV 88.63 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70706
1B -> 5B -0.70706
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4689 eV 85.69 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.27469
1A -> 7A 0.65185
1B -> 6B -0.53394
1B -> 7B 0.46397
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4689 eV 85.69 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.65185
1A -> 7A -0.27469
1B -> 6B 0.46397
1B -> 7B 0.53394
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.6483 eV 84.64 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.60612
1A -> 9A 0.36464
1B -> 8B -0.70496
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.6483 eV 84.64 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.36464
1A -> 9A 0.60612
1B -> 9B -0.70496
Excited state symmetry could not be determined.
Excited State 12: 1.000-?Sym 15.6732 eV 79.11 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70705
1B -> 5B -0.70705
Excited state symmetry could not be determined.
Excited State 13: 3.000-?Sym 15.8410 eV 78.27 nm f=0.0000 <S**2>=2.000
1A -> 10A -0.70716
1B -> 10B 0.70716
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0736 eV 77.14 nm f=0.7767 <S**2>=0.000
1A -> 6A 0.39955
1A -> 7A -0.58351
1B -> 6B -0.43013
1B -> 7B 0.56135
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.0736 eV 77.14 nm f=0.7767 <S**2>=0.000
1A -> 6A -0.58351
1A -> 7A -0.39955
1B -> 6B -0.56135
1B -> 7B -0.43013
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:32:40 2021, MaxMem= 33554432 cpu: 5.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 64 6.991987
Leave Link 108 at Tue Jan 19 19:32:40 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 Jan 19 19:32:40 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:32:40 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 Jan 19 19:32:40 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:32:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:32:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.935610280538435
Leave Link 401 at Tue Jan 19 19:32:41 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=8159991.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.919654458748429
DIIS: error= 1.05D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.919654458748429 IErMin= 1 ErrMin= 1.05D-04
ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-07 BMatP= 7.21D-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= 1.284 Goal= None Shift= 0.000
Gap= 1.284 Goal= None Shift= 0.000
RMSDP=1.41D-05 MaxDP=2.32D-04 OVMax= 4.42D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.919654680050946 Delta-E= -0.000000221303 Rises=F Damp=F
DIIS: error= 1.49D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.919654680050946 IErMin= 2 ErrMin= 1.49D-05
ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 7.21D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.207D-01 0.979D+00
Coeff: 0.207D-01 0.979D+00
Gap= 0.038 Goal= None Shift= 0.000
Gap= 0.038 Goal= None Shift= 0.000
RMSDP=8.92D-07 MaxDP=2.16D-05 DE=-2.21D-07 OVMax= 4.34D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.919660013486386 Delta-E= -0.000005333435 Rises=F Damp=F
DIIS: error= 9.33D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.919660013486386 IErMin= 1 ErrMin= 9.33D-05
ErrMax= 9.33D-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= 0.038 Goal= None Shift= 0.000
Gap= 0.038 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV.
RMSDP=8.92D-07 MaxDP=2.16D-05 DE=-5.33D-06 OVMax= 9.26D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.919660056480444 Delta-E= -0.000000042994 Rises=F Damp=F
DIIS: error= 9.69D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.919660056480444 IErMin= 2 ErrMin= 9.69D-06
ErrMax= 9.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 3.84D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.205D-01 0.102D+01
Coeff: -0.205D-01 0.102D+01
Gap= 0.038 Goal= None Shift= 0.000
Gap= 0.038 Goal= None Shift= 0.000
RMSDP=4.06D-06 MaxDP=9.08D-05 DE=-4.30D-08 OVMax= 5.17D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.919659755894060 Delta-E= 0.000000300586 Rises=F Damp=F
DIIS: error= 1.55D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.919660056480444 IErMin= 2 ErrMin= 9.69D-06
ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-07 BMatP= 2.07D-09
IDIUse=3 WtCom= 4.46D-01 WtEn= 5.54D-01
Coeff-Com: -0.241D-01 0.964D+00 0.605D-01
Coeff-En: 0.000D+00 0.969D+00 0.307D-01
Coeff: -0.107D-01 0.967D+00 0.439D-01
Gap= 0.038 Goal= None Shift= 0.000
Gap= 0.038 Goal= None Shift= 0.000
RMSDP=2.82D-06 MaxDP=6.18D-05 DE= 3.01D-07 OVMax= 3.59D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.919660037683170 Delta-E= -0.000000281789 Rises=F Damp=F
DIIS: error= 4.02D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.919660056480444 IErMin= 2 ErrMin= 9.69D-06
ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 2.07D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.680D-04-0.223D-01-0.357D+00 0.138D+01
Coeff: -0.680D-04-0.223D-01-0.357D+00 0.138D+01
Gap= 0.038 Goal= None Shift= 0.000
Gap= 0.038 Goal= None Shift= 0.000
RMSDP=1.00D-06 MaxDP=2.57D-05 DE=-2.82D-07 OVMax= 1.50D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.919660058034214 Delta-E= -0.000000020351 Rises=F Damp=F
DIIS: error= 2.77D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.919660058034214 IErMin= 5 ErrMin= 2.77D-06
ErrMax= 2.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 2.07D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.981D-03-0.710D-01-0.454D+00 0.174D+01-0.221D+00
Coeff: 0.981D-03-0.710D-01-0.454D+00 0.174D+01-0.221D+00
Gap= 0.038 Goal= None Shift= 0.000
Gap= 0.038 Goal= None Shift= 0.000
RMSDP=2.38D-07 MaxDP=5.13D-06 DE=-2.04D-08 OVMax= 3.03D-05
Cycle 8 Pass 1 IDiag 1:
E=-0.919660057699003 Delta-E= 0.000000000335 Rises=F Damp=F
DIIS: error= 4.73D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.919660058034214 IErMin= 6 ErrMin= 4.73D-09
ErrMax= 4.73D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-16 BMatP= 1.48D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.480D-04-0.338D-02-0.199D-01 0.763D-01-0.112D-01 0.958D+00
Coeff: 0.480D-04-0.338D-02-0.199D-01 0.763D-01-0.112D-01 0.958D+00
Gap= 0.038 Goal= None Shift= 0.000
Gap= 0.038 Goal= None Shift= 0.000
RMSDP=5.02D-10 MaxDP=1.73D-08 DE= 3.35D-10 OVMax= 5.24D-08
SCF Done: E(UB3LYP) = -0.919660057699 A.U. after 8 cycles
NFock= 8 Conv=0.50D-09 -V/T= 2.1033
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.335347530481D-01 PE=-2.122048233014D+00 EE= 2.258325550801D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:32:42 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 0.12346638D+02
**** Warning!!: The smallest alpha delta epsilon is 0.38434827D-01
**** Warning!!: The largest beta MO coefficient is 0.12346638D+02
**** Warning!!: The smallest beta delta epsilon is 0.38434827D-01
Leave Link 801 at Tue Jan 19 19:32:42 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 10 was old state 11
New state 11 was old state 10
New state 12 was old state 13
New state 13 was old state 12
Excitation Energies [eV] at current iteration:
Root 1 : -1.197626047784567
Root 2 : 2.017684045236306
Root 3 : 9.322750442984317
Root 4 : 10.608833343118400
Root 5 : 11.048049625680690
Root 6 : 11.984979793473400
Root 7 : 14.048995454227320
Root 8 : 14.470243873563820
Root 9 : 14.470243873568540
Root 10 : 14.625976574996910
Root 11 : 14.625976575014070
Root 12 : 15.703292562022370
Root 13 : 15.732064555845480
Root 14 : 16.072635358218230
Root 15 : 16.072635358226640
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.154571457272169
Root 9 not converged, maximum delta is 0.154571457272175
Root 10 not converged, maximum delta is 0.273201161392666
Root 11 not converged, maximum delta is 0.273201161460349
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.015104321992836
Root 15 not converged, maximum delta is 0.015104321992864
Excitation Energies [eV] at current iteration:
Root 1 : -1.197634575131133 Change is -0.000008527346567
Root 2 : 2.017618306718157 Change is -0.000065738518149
Root 3 : 9.322727442247517 Change is -0.000023000736799
Root 4 : 10.608783344001270 Change is -0.000049999117130
Root 5 : 11.048007603857160 Change is -0.000042021823528
Root 6 : 11.984863284425480 Change is -0.000116509047925
Root 7 : 14.048817361804760 Change is -0.000178092422558
Root 8 : 14.470169838620660 Change is -0.000074034943159
Root 9 : 14.470169838625380 Change is -0.000074034943156
Root 10 : 14.625917656109520 Change is -0.000058918887389
Root 11 : 14.625917656111520 Change is -0.000058918902548
Root 12 : 15.703100057901420 Change is -0.000192504120950
Root 13 : 15.731782356493910 Change is -0.000282199351571
Root 14 : 16.072548362253460 Change is -0.000086995964769
Root 15 : 16.072548362260950 Change is -0.000086995965693
Iteration 3 Dimension 72 NMult 60 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 0.100714910335326
Root 9 not converged, maximum delta is 0.100714910335370
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.494554358963689
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.494554358805386
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.063848652667861
Root 15 not converged, maximum delta is 0.063848652667820
Excitation Energies [eV] at current iteration:
Root 1 : -1.197634575130825 Change is 0.000000000000309
Root 2 : 2.017618306717831 Change is -0.000000000000326
Root 3 : 9.322727442247604 Change is 0.000000000000088
Root 4 : 10.608783344001170 Change is -0.000000000000101
Root 5 : 11.048007603857260 Change is 0.000000000000104
Root 6 : 11.984863284425470 Change is -0.000000000000006
Root 7 : 14.048817361804680 Change is -0.000000000000079
Root 8 : 14.470169793503470 Change is -0.000000045117195
Root 9 : 14.470169793507300 Change is -0.000000045118084
Root 10 : 14.625917608636510 Change is -0.000000047475014
Root 11 : 14.625917608640350 Change is -0.000000047469174
Root 12 : 15.703100057901490 Change is 0.000000000000069
Root 13 : 15.731782356493930 Change is 0.000000000000018
Root 14 : 16.072547840160710 Change is -0.000000522092759
Root 15 : 16.072547840168980 Change is -0.000000522091973
Iteration 4 Dimension 74 NMult 72 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 0.544961839553090
Root 9 not converged, maximum delta is 0.544961839553120
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.202554472308105
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.202554472091094
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.068203621209890
Root 15 not converged, maximum delta is 0.068203621209955
Excitation Energies [eV] at current iteration:
Root 1 : -1.197634575131580 Change is -0.000000000000755
Root 2 : 2.017618306717750 Change is -0.000000000000082
Root 3 : 9.322727442247499 Change is -0.000000000000106
Root 4 : 10.608783344001310 Change is 0.000000000000139
Root 5 : 11.048007603857260 Change is -0.000000000000008
Root 6 : 11.984863284425480 Change is 0.000000000000014
Root 7 : 14.048817361804740 Change is 0.000000000000060
Root 8 : 14.470169793503650 Change is 0.000000000000187
Root 9 : 14.470169793507020 Change is -0.000000000000278
Root 10 : 14.625917608029690 Change is -0.000000000610658
Root 11 : 14.625917608030030 Change is -0.000000000606480
Root 12 : 15.703100057901430 Change is -0.000000000000063
Root 13 : 15.731782356493960 Change is 0.000000000000036
Root 14 : 16.072547840161000 Change is 0.000000000000296
Root 15 : 16.072547840168730 Change is -0.000000000000245
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.676 Y2= 0.676 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= 2.416 Y2= 1.416 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= 1.002 Y2= 0.002 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= 1.010 Y2= 0.010 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= 5 X2= 1.002 Y2= 0.002 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= 1.033 Y2= 0.033 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 10 X2= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 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=-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 1.8369 3.3741 0.1668
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 -0.5651 0.3193 0.0938
7 0.0000 0.0000 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 -1.0557 -0.9255 0.0000 1.9712 0.7762
15 -0.9255 1.0557 0.0000 1.9712 0.7762
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 -0.1245 0.0155 0.1394
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 0.1953 0.0382 0.0578
7 0.0000 0.0000 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 0.4793 0.4202 0.0000 0.4062 0.4585
15 0.4202 -0.4793 0.0000 0.4062 0.4585
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 -1.4689 1.6755 0.0000
15 1.6755 1.4689 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 -0.8705 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 -0.7169 -0.7169 0.2246 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3658 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 -0.2053 -0.2053 -4.4170 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 1.6755 1.4689
15 0.0000 0.0000 0.0000 0.0000 1.4689 -1.6755
<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 -1096.6163 1096.6163 0.0000 0.0000
15 1096.6163 -1096.6163 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 -0.2287 0.2287 0.1525
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 -0.1104 0.1104 0.0736
7 0.0000 0.0000 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 -0.5060 -0.3889 0.0000 0.8948 0.5966
15 -0.3889 -0.5060 0.0000 0.8948 0.5966
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.1976 eV -1035.24 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.91438
1B -> 2B 0.91438
1A <- 2A 0.58054
1B <- 2B -0.58054
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.963672320408
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 2.0176 eV 614.51 nm f=0.1668 <S**2>=0.000
1A -> 2A 1.09786
1B -> 2B 1.09786
1A <- 2A -0.84036
1B <- 2B -0.84036
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.3227 eV 132.99 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70690
1B -> 3B 0.70690
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6088 eV 116.87 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70599
1B -> 4B 0.70599
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.0480 eV 112.22 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70741
1B -> 3B 0.70741
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9849 eV 103.45 nm f=0.0938 <S**2>=0.000
1A -> 2A 0.12853
1A -> 4A 0.70669
1B -> 2B 0.12853
1B -> 4B 0.70669
1A <- 2A -0.12626
1B <- 2B -0.12626
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.0488 eV 88.25 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70710
1B -> 5B -0.70710
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4702 eV 85.68 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.17398
1A -> 7A 0.68563
1B -> 6B 0.21453
1B -> 7B -0.67405
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4702 eV 85.68 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.68563
1A -> 7A 0.17398
1B -> 6B 0.67405
1B -> 7B 0.21453
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.6259 eV 84.77 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70286
1B -> 8B -0.41430
1B -> 9B -0.57332
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.6259 eV 84.77 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70286
1B -> 8B 0.57332
1B -> 9B -0.41430
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.7031 eV 78.96 nm f=0.0000 <S**2>=2.000
1A -> 10A -0.70719
1B -> 10B 0.70719
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.7318 eV 78.81 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70706
1B -> 5B -0.70706
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0725 eV 77.14 nm f=0.7762 <S**2>=0.000
1A -> 6A -0.62130
1A -> 7A -0.33780
1B -> 6B -0.34904
1B -> 7B -0.61505
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.0725 eV 77.14 nm f=0.7762 <S**2>=0.000
1A -> 6A 0.33780
1A -> 7A -0.62130
1B -> 6B 0.61505
1B -> 7B -0.34904
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 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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 Jan 19 19:32:48 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:32:48 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.935033998650008
Leave Link 401 at Tue Jan 19 19:32:49 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=8159991.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.918845736953985
DIIS: error= 1.13D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.918845736953985 IErMin= 1 ErrMin= 1.13D-04
ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-07 BMatP= 7.69D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.283 Goal= None Shift= 0.000
Gap= 1.283 Goal= None Shift= 0.000
RMSDP=1.43D-05 MaxDP=2.20D-04 OVMax= 4.15D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.918845940482865 Delta-E= -0.000000203529 Rises=F Damp=F
DIIS: error= 1.38D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.918845940482865 IErMin= 2 ErrMin= 1.38D-05
ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 7.69D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.121D-01 0.988D+00
Coeff: 0.121D-01 0.988D+00
Gap= 0.037 Goal= None Shift= 0.000
Gap= 0.037 Goal= None Shift= 0.000
RMSDP=8.12D-07 MaxDP=1.94D-05 DE=-2.04D-07 OVMax= 4.01D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.918850787413954 Delta-E= -0.000004846931 Rises=F Damp=F
DIIS: error= 1.03D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.918850787413954 IErMin= 1 ErrMin= 1.03D-04
ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-07 BMatP= 4.65D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.037 Goal= None Shift= 0.000
Gap= 0.037 Goal= None Shift= 0.000
RMSDP=8.12D-07 MaxDP=1.94D-05 DE=-4.85D-06 OVMax= 8.35D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.918850834548098 Delta-E= -0.000000047134 Rises=F Damp=F
DIIS: error= 3.33D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.918850834548098 IErMin= 2 ErrMin= 3.33D-06
ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-10 BMatP= 4.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.243D-01 0.102D+01
Coeff: -0.243D-01 0.102D+01
Gap= 0.037 Goal= None Shift= 0.000
Gap= 0.037 Goal= None Shift= 0.000
RMSDP=3.57D-07 MaxDP=5.66D-06 DE=-4.71D-08 OVMax= 7.89D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.918850834527112 Delta-E= 0.000000000021 Rises=F Damp=F
DIIS: error= 2.26D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.918850834548098 IErMin= 3 ErrMin= 2.26D-06
ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-11 BMatP= 4.00D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.995D-02 0.414D+00 0.596D+00
Coeff: -0.995D-02 0.414D+00 0.596D+00
Gap= 0.037 Goal= None Shift= 0.000
Gap= 0.037 Goal= None Shift= 0.000
RMSDP=5.69D-07 MaxDP=1.25D-05 DE= 2.10D-11 OVMax= 7.23D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.918850829070327 Delta-E= 0.000000005457 Rises=F Damp=F
DIIS: error= 2.09D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.918850834548098 IErMin= 3 ErrMin= 2.26D-06
ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-09 BMatP= 9.44D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.825D-03-0.441D-01 0.941D+00 0.102D+00
Coeff: 0.825D-03-0.441D-01 0.941D+00 0.102D+00
Gap= 0.037 Goal= None Shift= 0.000
Gap= 0.037 Goal= None Shift= 0.000
RMSDP=5.14D-07 MaxDP=1.13D-05 DE= 5.46D-09 OVMax= 6.53D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.918850834591579 Delta-E= -0.000000005521 Rises=F Damp=F
DIIS: error= 9.49D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.918850834591579 IErMin= 5 ErrMin= 9.49D-09
ErrMax= 9.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-15 BMatP= 9.44D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.609D-04-0.324D-02 0.668D-01 0.726D-02 0.929D+00
Coeff: 0.609D-04-0.324D-02 0.668D-01 0.726D-02 0.929D+00
Gap= 0.037 Goal= None Shift= 0.000
Gap= 0.037 Goal= None Shift= 0.000
RMSDP=3.46D-09 MaxDP=7.98D-08 DE=-5.52D-09 OVMax= 4.42D-07
SCF Done: E(UB3LYP) = -0.918850834592 A.U. after 7 cycles
NFock= 7 Conv=0.35D-08 -V/T= 2.1001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.352436572421D-01 PE=-2.119222306162D+00 EE= 2.240138920376D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:32:50 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 0.12342586D+02
**** Warning!!: The smallest alpha delta epsilon is 0.37422498D-01
**** Warning!!: The largest beta MO coefficient is 0.12342586D+02
**** Warning!!: The smallest beta delta epsilon is 0.37422498D-01
Leave Link 801 at Tue Jan 19 19:32:50 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 10 was old state 11
New state 11 was old state 10
Excitation Energies [eV] at current iteration:
Root 1 : -1.161263247537353
Root 2 : 1.954524323314825
Root 3 : 9.305165359093891
Root 4 : 10.605467216980730
Root 5 : 11.020097827828750
Root 6 : 11.990152105195990
Root 7 : 14.102267267993590
Root 8 : 14.470470478465320
Root 9 : 14.470470478470590
Root 10 : 14.605436857810110
Root 11 : 14.605436857812960
Root 12 : 15.573907931726000
Root 13 : 15.784012558307510
Root 14 : 16.070763231122760
Root 15 : 16.070763231128760
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 404776 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 not converged, maximum delta is 0.131383312539865
Root 9 not converged, maximum delta is 0.131383312539803
Root 10 not converged, maximum delta is 0.001498056182940
Root 11 not converged, maximum delta is 0.001498056162683
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.088703304941964
Root 15 not converged, maximum delta is 0.088703304941915
Excitation Energies [eV] at current iteration:
Root 1 : -1.161271903487552 Change is -0.000008655950200
Root 2 : 1.954459585031938 Change is -0.000064738282887
Root 3 : 9.305142516938082 Change is -0.000022842155810
Root 4 : 10.605432415673410 Change is -0.000034801307317
Root 5 : 11.020056513952500 Change is -0.000041313876257
Root 6 : 11.990054764911980 Change is -0.000097340284017
Root 7 : 14.102124123692280 Change is -0.000143144301313
Root 8 : 14.470421569113720 Change is -0.000048909351598
Root 9 : 14.470421569118740 Change is -0.000048909351852
Root 10 : 14.605390248852290 Change is -0.000046608957815
Root 11 : 14.605390248855290 Change is -0.000046608957673
Root 12 : 15.573736911736080 Change is -0.000171019989914
Root 13 : 15.783765824339210 Change is -0.000246733968304
Root 14 : 16.070680445522160 Change is -0.000082785600605
Root 15 : 16.070680445526420 Change is -0.000082785602342
Iteration 3 Dimension 70 NMult 60 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 0.122843937837689
Root 9 not converged, maximum delta is 0.122843937837697
Root 10 not converged, maximum delta is 0.115888713493015
Root 11 not converged, maximum delta is 0.115888713535976
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.091530597274548
Root 15 not converged, maximum delta is 0.091530597274562
Excitation Energies [eV] at current iteration:
Root 1 : -1.161271903487092 Change is 0.000000000000460
Root 2 : 1.954459585032022 Change is 0.000000000000084
Root 3 : 9.305142516938108 Change is 0.000000000000027
Root 4 : 10.605432415673420 Change is 0.000000000000008
Root 5 : 11.020056513952510 Change is 0.000000000000015
Root 6 : 11.990054764911970 Change is -0.000000000000008
Root 7 : 14.102124123692320 Change is 0.000000000000045
Root 8 : 14.470421551710810 Change is -0.000000017402913
Root 9 : 14.470421551715900 Change is -0.000000017402840
Root 10 : 14.605390178318090 Change is -0.000000070534202
Root 11 : 14.605390178321140 Change is -0.000000070534150
Root 12 : 15.573736911736130 Change is 0.000000000000048
Root 13 : 15.783765824339120 Change is -0.000000000000088
Root 14 : 16.070680204784960 Change is -0.000000240737198
Root 15 : 16.070680204791010 Change is -0.000000240735413
Iteration 4 Dimension 74 NMult 70 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 not converged, maximum delta is 0.120893174645689
Root 9 not converged, maximum delta is 0.120893174645657
Root 10 not converged, maximum delta is 0.293140947834836
Root 11 not converged, maximum delta is 0.293140947830306
Root 12 has converged.
Root 13 has converged.
No map to state 14
No map to state 15
Excitation Energies [eV] at current iteration:
Root 1 : -1.161271903487304 Change is -0.000000000000212
Root 2 : 1.954459585032148 Change is 0.000000000000126
Root 3 : 9.305142516938117 Change is 0.000000000000009
Root 4 : 10.605432415673410 Change is -0.000000000000008
Root 5 : 11.020056513952460 Change is -0.000000000000045
Root 6 : 11.990054764912030 Change is 0.000000000000062
Root 7 : 14.102124123692310 Change is -0.000000000000012
Root 8 : 14.470421551489400 Change is -0.000000000221402
Root 9 : 14.470421551493390 Change is -0.000000000222511
Root 10 : 14.605390170234830 Change is -0.000000008083258
Root 11 : 14.605390170237360 Change is -0.000000008083774
Root 12 : 15.573736911736080 Change is -0.000000000000048
Root 13 : 15.783765824339120 Change is 0.000000000000006
Root 14 : 16.064570172392340
Root 15 : 16.064570257082200
Iteration 5 Dimension 78 NMult 74 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 not converged, maximum delta is 0.051476221959809
Root 9 not converged, maximum delta is 0.051476221959834
New state 10 was old state 11
Root 10 not converged, maximum delta is 0.493347180810619
New state 11 was old state 10
Root 11 not converged, maximum delta is 0.493347180810929
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.226769783696338
Root 15 not converged, maximum delta is 0.226769782219608
Excitation Energies [eV] at current iteration:
Root 1 : -1.161271903488189 Change is -0.000000000000885
Root 2 : 1.954459585032148 Change is 0.000000000000000
Root 3 : 9.305142516938020 Change is -0.000000000000098
Root 4 : 10.605432415673390 Change is -0.000000000000023
Root 5 : 11.020056513952430 Change is -0.000000000000038
Root 6 : 11.990054764912030 Change is 0.000000000000000
Root 7 : 14.102124123692290 Change is -0.000000000000021
Root 8 : 14.470421551488340 Change is -0.000000000001063
Root 9 : 14.470421551493540 Change is 0.000000000000154
Root 10 : 14.605390170164780 Change is -0.000000000072581
Root 11 : 14.605390170165160 Change is -0.000000000069669
Root 12 : 15.573736911736070 Change is -0.000000000000015
Root 13 : 15.783765824339120 Change is 0.000000000000000
Root 14 : 16.056665971154080 Change is -0.007904201238257
Root 15 : 16.056665971244900 Change is -0.007904285837297
Iteration 6 Dimension 82 NMult 78 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 not converged, maximum delta is 0.085321808522217
Root 9 not converged, maximum delta is 0.085321808522235
Root 10 not converged, maximum delta is 0.160737307663182
Root 11 not converged, maximum delta is 0.160737307663230
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.194629573448039
Root 15 not converged, maximum delta is 0.194629573445931
Excitation Energies [eV] at current iteration:
Root 1 : -1.161271903487304 Change is 0.000000000000885
Root 2 : 1.954459585033158 Change is 0.000000000001009
Root 3 : 9.305142516938055 Change is 0.000000000000036
Root 4 : 10.605432415673420 Change is 0.000000000000038
Root 5 : 11.020056513952430 Change is 0.000000000000000
Root 6 : 11.990054764912020 Change is -0.000000000000006
Root 7 : 14.102124123692310 Change is 0.000000000000015
Root 8 : 14.470421551487970 Change is -0.000000000000375
Root 9 : 14.470421551493390 Change is -0.000000000000148
Root 10 : 14.605390170161220 Change is -0.000000000003562
Root 11 : 14.605390170163450 Change is -0.000000000001713
Root 12 : 15.573736911736140 Change is 0.000000000000069
Root 13 : 15.783765824339120 Change is 0.000000000000000
Root 14 : 16.056657506893210 Change is -0.000008464260867
Root 15 : 16.056657506942760 Change is -0.000008464302150
Iteration 7 Dimension 84 NMult 82 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 0.020007893192377
Root 9 not converged, maximum delta is 0.020007893192425
Root 10 not converged, maximum delta is 0.104202335529787
Root 11 not converged, maximum delta is 0.104202335529723
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.079978782309716
Root 15 not converged, maximum delta is 0.079978782310383
Excitation Energies [eV] at current iteration:
Root 1 : -1.161271903488472 Change is -0.000000000001168
Root 2 : 1.954459585032569 Change is -0.000000000000589
Root 3 : 9.305142516937842 Change is -0.000000000000213
Root 4 : 10.605432415673440 Change is 0.000000000000017
Root 5 : 11.020056513952540 Change is 0.000000000000112
Root 6 : 11.990054764912150 Change is 0.000000000000130
Root 7 : 14.102124123692290 Change is -0.000000000000015
Root 8 : 14.470421551487470 Change is -0.000000000000492
Root 9 : 14.470421551493030 Change is -0.000000000000363
Root 10 : 14.605390170119470 Change is -0.000000000041748
Root 11 : 14.605390170121950 Change is -0.000000000041503
Root 12 : 15.573736911736020 Change is -0.000000000000121
Root 13 : 15.783765824339050 Change is -0.000000000000076
Root 14 : 16.056657303828830 Change is -0.000000203064380
Root 15 : 16.056657303874540 Change is -0.000000203068213
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.715 Y2= 0.715 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= 2 X2= 2.482 Y2= 1.482 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= 1.002 Y2= 0.002 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= 1.010 Y2= 0.010 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= 1.002 Y2= 0.002 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= 6 X2= 1.034 Y2= 0.034 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 9 X2= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 0.000 S2= 0.000
ExtSpn: IState= 14 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= 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 1.8274 3.3392 0.1599
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 -0.5596 0.3131 0.0920
7 0.0000 0.0000 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 0.0000 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 -0.1193 0.0142 0.1322
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 0.1923 0.0370 0.0560
7 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 0.4801 -2.1538 0.0000
15 -2.1538 -0.4801 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 -0.8456 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 -0.7174 -0.7174 0.2061 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3628 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 -0.1980 -0.1980 -4.4867 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -2.2183 -0.4944
15 0.0000 0.0000 0.0000 0.0000 -0.4944 2.2183
<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 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 -0.2181 0.2181 0.1454
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 -0.1076 0.1076 0.0717
7 0.0000 0.0000 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 0.0000 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 -1.1613 eV -1067.66 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.92503
1B -> 2B 0.92503
1A <- 2A 0.59713
1B <- 2B -0.59713
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.961526793648
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 1.9545 eV 634.37 nm f=0.1599 <S**2>=0.000
1A -> 2A 1.11286
1B -> 2B 1.11286
1A <- 2A -0.85983
1B <- 2B -0.85983
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.3051 eV 133.24 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70692
1B -> 3B 0.70692
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6054 eV 116.91 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70603
1B -> 4B 0.70603
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.0201 eV 112.51 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70742
1B -> 3B 0.70742
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9901 eV 103.41 nm f=0.0920 <S**2>=0.000
1A -> 2A 0.12918
1A -> 4A 0.70673
1B -> 2B 0.12918
1B -> 4B 0.70673
1A <- 2A -0.12712
1B <- 2B -0.12712
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1021 eV 87.92 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70714
1B -> 5B -0.70714
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4704 eV 85.68 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.55614
1A -> 7A 0.43712
1B -> 6B -0.34731
1B -> 7B -0.61623
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4704 eV 85.68 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.43712
1A -> 7A -0.55614
1B -> 6B 0.61623
1B -> 7B -0.34731
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.6054 eV 84.89 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.30835
1A -> 9A 0.63660
1B -> 8B 0.44112
1B -> 9B 0.55295
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.6054 eV 84.89 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.63660
1A -> 9A 0.30835
1B -> 8B -0.55295
1B -> 9B 0.44112
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.5737 eV 79.61 nm f=0.0000 <S**2>=2.000
1A -> 10A -0.70722
1B -> 10B 0.70722
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.7838 eV 78.55 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70706
1B -> 5B -0.70706
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0567 eV 77.22 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.70663
1B -> 8B 0.68325
1B -> 9B -0.18229
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.0567 eV 77.22 nm f=0.0000 <S**2>=0.000
1A -> 9A 0.70663
1B -> 8B -0.18229
1B -> 9B -0.68325
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:32:57 2021, MaxMem= 33554432 cpu: 6.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 66 7.180959
Leave Link 108 at Tue Jan 19 19:32:57 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 3.800000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.800000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 69.4536150 69.4536150
Leave Link 202 at Tue Jan 19 19:32:57 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 0.1392571602 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:32:58 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= 1.79D-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 Jan 19 19:32:58 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:32:58 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:32:58 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.934493694549223
Leave Link 401 at Tue Jan 19 19:32:58 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=8159991.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.918080981681172
DIIS: error= 1.19D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.918080981681172 IErMin= 1 ErrMin= 1.19D-04
ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-07 BMatP= 8.29D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.283 Goal= None Shift= 0.000
Gap= 1.283 Goal= None Shift= 0.000
RMSDP=1.42D-05 MaxDP=2.10D-04 OVMax= 3.90D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.918081168879303 Delta-E= -0.000000187198 Rises=F Damp=F
DIIS: error= 1.27D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.918081168879303 IErMin= 2 ErrMin= 1.27D-05
ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-09 BMatP= 8.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.469D-02 0.995D+00
Coeff: 0.469D-02 0.995D+00
Gap= 0.036 Goal= None Shift= 0.000
Gap= 0.036 Goal= None Shift= 0.000
RMSDP=7.39D-07 MaxDP=2.02D-05 DE=-1.87D-07 OVMax= 4.02D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.918084577582388 Delta-E= -0.000003408703 Rises=F Damp=F
DIIS: error= 1.10D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.918084577582388 IErMin= 1 ErrMin= 1.10D-04
ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-07 BMatP= 5.57D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.036 Goal= None Shift= 0.000
Gap= 0.036 Goal= None Shift= 0.000
RMSDP=7.39D-07 MaxDP=2.02D-05 DE=-3.41D-06 OVMax= 1.25D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.918084631555461 Delta-E= -0.000000053973 Rises=F Damp=F
DIIS: error= 1.06D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.918084631555461 IErMin= 2 ErrMin= 1.06D-05
ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-09 BMatP= 5.57D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.200D-01 0.102D+01
Coeff: -0.200D-01 0.102D+01
Gap= 0.036 Goal= None Shift= 0.000
Gap= 0.036 Goal= None Shift= 0.000
RMSDP=4.62D-06 MaxDP=1.01D-04 DE=-5.40D-08 OVMax= 5.89D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.918084808190664 Delta-E= -0.000000176635 Rises=F Damp=F
DIIS: error= 6.52D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.918084808190664 IErMin= 2 ErrMin= 1.06D-05
ErrMax= 6.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-08 BMatP= 2.64D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.280D-01 0.123D+01-0.198D+00
Coeff: -0.280D-01 0.123D+01-0.198D+00
Gap= 0.036 Goal= None Shift= 0.000
Gap= 0.036 Goal= None Shift= 0.000
RMSDP=5.43D-06 MaxDP=1.19D-04 DE=-1.77D-07 OVMax= 6.98D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.918084626650943 Delta-E= 0.000000181540 Rises=F Damp=F
DIIS: error= 3.89D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.918084808190664 IErMin= 4 ErrMin= 3.89D-06
ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 2.64D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.115D-01 0.494D+00-0.897D-01 0.608D+00
Coeff: -0.115D-01 0.494D+00-0.897D-01 0.608D+00
Gap= 0.036 Goal= None Shift= 0.000
Gap= 0.036 Goal= None Shift= 0.000
RMSDP=7.48D-07 MaxDP=1.78D-05 DE= 1.82D-07 OVMax= 1.02D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.918084617114283 Delta-E= 0.000000009537 Rises=F Damp=F
DIIS: error= 2.80D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 3 EnMin=-0.918084808190664 IErMin= 4 ErrMin= 3.89D-06
ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 1.71D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.980D-03-0.552D-01-0.706D-02 0.962D+00 0.989D-01
Coeff: 0.980D-03-0.552D-01-0.706D-02 0.962D+00 0.989D-01
Gap= 0.036 Goal= None Shift= 0.000
Gap= 0.036 Goal= None Shift= 0.000
RMSDP=6.77D-07 MaxDP=1.55D-05 DE= 9.54D-09 OVMax= 8.94D-05
Cycle 8 Pass 1 IDiag 1:
E=-0.918084626704812 Delta-E= -0.000000009591 Rises=F Damp=F
DIIS: error= 7.76D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 3 EnMin=-0.918084808190664 IErMin= 6 ErrMin= 7.76D-09
ErrMax= 7.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-15 BMatP= 1.71D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.878D-04-0.482D-02-0.524D-03 0.784D-01 0.812D-02 0.919D+00
Coeff: 0.878D-04-0.482D-02-0.524D-03 0.784D-01 0.812D-02 0.919D+00
Gap= 0.036 Goal= None Shift= 0.000
Gap= 0.036 Goal= None Shift= 0.000
RMSDP=5.32D-10 MaxDP=1.51D-08 DE=-9.59D-09 OVMax= 2.56D-08
SCF Done: E(UB3LYP) = -0.918084626705 A.U. after 8 cycles
NFock= 8 Conv=0.53D-09 -V/T= 2.0970
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.368938243098D-01 PE=-2.116486029012D+00 EE= 2.222504178418D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:33:00 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 0.12340956D+02
**** Warning!!: The smallest alpha delta epsilon is 0.36459383D-01
**** Warning!!: The largest beta MO coefficient is 0.12340956D+02
**** Warning!!: The smallest beta delta epsilon is 0.36459383D-01
Leave Link 801 at Tue Jan 19 19:33:00 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.125795094734400
Root 2 : 1.893144198686753
Root 3 : 9.290173532532480
Root 4 : 10.602535121305300
Root 5 : 10.994968326138830
Root 6 : 11.996247310200540
Root 7 : 14.149475174019530
Root 8 : 14.469855912007500
Root 9 : 14.469855912013090
Root 10 : 14.586664970408390
Root 11 : 14.586664970410170
Root 12 : 15.453187283323240
Root 13 : 15.829577317265710
Root 14 : 16.041071578189850
Root 15 : 16.041071578196330
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.223814193908439
Root 9 not converged, maximum delta is 0.223814193908372
Root 10 not converged, maximum delta is 0.200376731473395
Root 11 not converged, maximum delta is 0.200376731473475
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.152020403260000
Root 15 not converged, maximum delta is 0.152020403260075
Excitation Energies [eV] at current iteration:
Root 1 : -1.125803156548051 Change is -0.000008061813651
Root 2 : 1.893094649839834 Change is -0.000049548846919
Root 3 : 9.290150606755400 Change is -0.000022925777079
Root 4 : 10.602506612838920 Change is -0.000028508466380
Root 5 : 10.994927276005500 Change is -0.000041050133328
Root 6 : 11.996166331563500 Change is -0.000080978637040
Root 7 : 14.149362624926130 Change is -0.000112549093404
Root 8 : 14.469807807696940 Change is -0.000048104310558
Root 9 : 14.469807807701200 Change is -0.000048104311891
Root 10 : 14.586603592483850 Change is -0.000061377924540
Root 11 : 14.586603592485190 Change is -0.000061377924978
Root 12 : 15.453036079304100 Change is -0.000151204019144
Root 13 : 15.829363889263920 Change is -0.000213428001792
Root 14 : 16.041033107759700 Change is -0.000038470430156
Root 15 : 16.041033107764080 Change is -0.000038470432258
Iteration 3 Dimension 72 NMult 60 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.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.335146278339596
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.335146278339691
Root 10 not converged, maximum delta is 0.037357830656972
Root 11 not converged, maximum delta is 0.037357830656913
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.249025048945339
Root 15 not converged, maximum delta is 0.249025048945260
Excitation Energies [eV] at current iteration:
Root 1 : -1.125803156548270 Change is -0.000000000000219
Root 2 : 1.893094649838488 Change is -0.000000000001346
Root 3 : 9.290150606755525 Change is 0.000000000000124
Root 4 : 10.602506612838920 Change is 0.000000000000000
Root 5 : 10.994927276005500 Change is 0.000000000000000
Root 6 : 11.996166331563500 Change is 0.000000000000000
Root 7 : 14.149362624926160 Change is 0.000000000000030
Root 8 : 14.469807708927150 Change is -0.000000098774042
Root 9 : 14.469807708927960 Change is -0.000000098768981
Root 10 : 14.586603523427570 Change is -0.000000069056279
Root 11 : 14.586603523429110 Change is -0.000000069056082
Root 12 : 15.453036079304030 Change is -0.000000000000073
Root 13 : 15.829363889263900 Change is -0.000000000000021
Root 14 : 16.041032851250570 Change is -0.000000256509129
Root 15 : 16.041032851253080 Change is -0.000000256510996
Iteration 4 Dimension 74 NMult 72 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.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.028202829074508
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.028202829073024
Root 10 not converged, maximum delta is 0.486165265750748
Root 11 not converged, maximum delta is 0.486165265750900
Root 12 has converged.
Root 13 has converged.
New state 14 was old state 15
Root 14 not converged, maximum delta is 0.125920246618643
New state 15 was old state 14
Root 15 not converged, maximum delta is 0.125920246618980
Excitation Energies [eV] at current iteration:
Root 1 : -1.125803156547978 Change is 0.000000000000292
Root 2 : 1.893094649839530 Change is 0.000000000001042
Root 3 : 9.290150606755409 Change is -0.000000000000115
Root 4 : 10.602506612838840 Change is -0.000000000000077
Root 5 : 10.994927276005550 Change is 0.000000000000053
Root 6 : 11.996166331563500 Change is 0.000000000000000
Root 7 : 14.149362624926100 Change is -0.000000000000057
Root 8 : 14.469807708837740 Change is -0.000000000090221
Root 9 : 14.469807708838750 Change is -0.000000000088403
Root 10 : 14.586603523427800 Change is 0.000000000000224
Root 11 : 14.586603523428950 Change is -0.000000000000157
Root 12 : 15.453036079304150 Change is 0.000000000000127
Root 13 : 15.829363889263840 Change is -0.000000000000057
Root 14 : 16.041032851251640 Change is -0.000000000001441
Root 15 : 16.041032851251700 Change is 0.000000000001130
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.755 Y2= 0.755 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= 2.551 Y2= 1.551 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= 1.002 Y2= 0.002 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= 1.010 Y2= 0.010 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= 1.002 Y2= 0.002 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= 1.034 Y2= 0.034 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 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=-1.11D-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 1.8176 3.3036 0.1532
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 -0.5528 0.3055 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 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 -0.1143 0.0131 0.1252
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 0.1888 0.0356 0.0539
7 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -2.2169 0.3200 0.0000
15 -0.3200 -2.2169 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 -0.8209 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 -0.7181 -0.7181 0.1857 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3555 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 -0.1905 -0.1905 -4.5556 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.3288 2.2778
15 0.0000 0.0000 0.0000 0.0000 -2.2778 0.3288
<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 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 -0.2078 0.2078 0.1385
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 -0.1043 0.1043 0.0696
7 0.0000 0.0000 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 0.0000 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 -1.1258 eV -1101.30 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.93595
1B -> 2B 0.93595
1A <- 2A 0.61388
1B <- 2B -0.61388
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.959457133238
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 1.8931 eV 654.93 nm f=0.1532 <S**2>=0.000
1A -> 2A 1.12821
1B -> 2B 1.12821
1A <- 2A -0.87958
1B <- 2B -0.87958
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.2902 eV 133.46 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70694
1B -> 3B 0.70694
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6025 eV 116.94 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70608
1B -> 4B 0.70608
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.9949 eV 112.76 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70743
1B -> 3B 0.70743
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9962 eV 103.35 nm f=0.0898 <S**2>=0.000
1A -> 2A 0.12990
1A -> 4A 0.70676
1B -> 2B 0.12990
1B -> 4B 0.70676
1A <- 2A -0.12803
1B <- 2B -0.12803
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1494 eV 87.63 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70717
1B -> 5B -0.70717
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4698 eV 85.68 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.64210
1A -> 7A 0.29676
1B -> 6B -0.70589
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4698 eV 85.68 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.29676
1A -> 7A 0.64210
1B -> 7B -0.70589
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.5866 eV 85.00 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.56743
1A -> 9A 0.42234
1B -> 8B -0.48426
1B -> 9B -0.51559
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.5866 eV 85.00 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.42234
1A -> 9A -0.56743
1B -> 8B -0.51559
1B -> 9B 0.48426
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.4530 eV 80.23 nm f=0.0000 <S**2>=2.000
1A -> 10A -0.70724
1B -> 10B 0.70724
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.8294 eV 78.33 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70707
1B -> 5B -0.70707
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0410 eV 77.29 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.70699
1B -> 8B 0.69859
1B -> 9B 0.10967
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.0410 eV 77.29 nm f=0.0000 <S**2>=0.000
1A -> 9A -0.70699
1B -> 8B 0.10967
1B -> 9B -0.69859
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:33:05 2021, MaxMem= 33554432 cpu: 5.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 67 7.275446
Leave Link 108 at Tue Jan 19 19:33:05 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 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
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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 0.1374486256 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:33:05 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= 1.80D-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 Jan 19 19:33:06 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:33:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:33:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.933987606181922
Leave Link 401 at Tue Jan 19 19:33:06 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=8159991.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.917357365592586
DIIS: error= 1.20D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.917357365592586 IErMin= 1 ErrMin= 1.20D-04
ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-07 BMatP= 8.49D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-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=1.31D-05 MaxDP=2.03D-04 OVMax= 3.67D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.917357535467286 Delta-E= -0.000000169875 Rises=F Damp=F
DIIS: error= 1.17D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.917357535467286 IErMin= 2 ErrMin= 1.17D-05
ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 8.49D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.329D-03 0.100D+01
Coeff: -0.329D-03 0.100D+01
Gap= 0.036 Goal= None Shift= 0.000
Gap= 0.036 Goal= None Shift= 0.000
RMSDP=6.39D-07 MaxDP=1.57D-05 DE=-1.70D-07 OVMax= 3.38D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.917358977278744 Delta-E= -0.000001441811 Rises=F Damp=F
DIIS: error= 1.16D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.917358977278744 IErMin= 1 ErrMin= 1.16D-04
ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 6.10D-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= 0.036 Goal= None Shift= 0.000
Gap= 0.036 Goal= None Shift= 0.000
RMSDP=6.39D-07 MaxDP=1.57D-05 DE=-1.44D-06 OVMax= 7.18D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.917359024588524 Delta-E= -0.000000047310 Rises=F Damp=F
DIIS: error= 3.81D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.917359024588524 IErMin= 2 ErrMin= 3.81D-06
ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-10 BMatP= 6.10D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.236D-01 0.102D+01
Coeff: -0.236D-01 0.102D+01
Gap= 0.036 Goal= None Shift= 0.000
Gap= 0.036 Goal= None Shift= 0.000
RMSDP=2.48D-07 MaxDP=3.14D-06 DE=-4.73D-08 OVMax= 2.79D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.917359024637240 Delta-E= -0.000000000049 Rises=F Damp=F
DIIS: error= 1.36D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.917359024637240 IErMin= 3 ErrMin= 1.36D-07
ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-13 BMatP= 5.04D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.839D-03-0.486D-01 0.105D+01
Coeff: 0.839D-03-0.486D-01 0.105D+01
Gap= 0.036 Goal= None Shift= 0.000
Gap= 0.036 Goal= None Shift= 0.000
RMSDP=5.69D-08 MaxDP=1.34D-06 DE=-4.87D-11 OVMax= 7.21D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.917359024576590 Delta-E= 0.000000000061 Rises=F Damp=F
DIIS: error= 2.21D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.917359024637240 IErMin= 3 ErrMin= 1.36D-07
ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-11 BMatP= 8.35D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.835D-03-0.478D-01 0.991D+00 0.561D-01
Coeff: 0.835D-03-0.478D-01 0.991D+00 0.561D-01
Gap= 0.036 Goal= None Shift= 0.000
Gap= 0.036 Goal= None Shift= 0.000
RMSDP=5.49D-08 MaxDP=1.21D-06 DE= 6.07D-11 OVMax= 6.98D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.917359024637476 Delta-E= -0.000000000061 Rises=F Damp=F
DIIS: error= 4.91D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.917359024637476 IErMin= 5 ErrMin= 4.91D-08
ErrMax= 4.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-14 BMatP= 8.35D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.877D-04-0.485D-02 0.919D-01 0.245D-01 0.888D+00
Coeff: 0.877D-04-0.485D-02 0.919D-01 0.245D-01 0.888D+00
Gap= 0.036 Goal= None Shift= 0.000
Gap= 0.036 Goal= None Shift= 0.000
RMSDP=1.36D-09 MaxDP=4.88D-08 DE=-6.09D-11 OVMax= 1.94D-07
SCF Done: E(UB3LYP) = -0.917359024637 A.U. after 7 cycles
NFock= 7 Conv=0.14D-08 -V/T= 2.0941
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.384857109866D-01 PE=-2.113833188513D+00 EE= 2.205398272810D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:33:07 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 0.12343493D+02
**** Warning!!: The smallest alpha delta epsilon is 0.35542673D-01
**** Warning!!: The largest beta MO coefficient is 0.12343493D+02
**** Warning!!: The smallest beta delta epsilon is 0.35542673D-01
Leave Link 801 at Tue Jan 19 19:33:07 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 14 was old state 15
New state 15 was old state 14
Excitation Energies [eV] at current iteration:
Root 1 : -1.091207860676196
Root 2 : 1.833522845496811
Root 3 : 9.277644197643580
Root 4 : 10.599783642721620
Root 5 : 10.972589613362310
Root 6 : 12.002957471848900
Root 7 : 14.190921701376140
Root 8 : 14.468467467790400
Root 9 : 14.468467467796030
Root 10 : 14.569446493099430
Root 11 : 14.569446493106930
Root 12 : 15.341266631439130
Root 13 : 15.869066365958550
Root 14 : 16.027013498229840
Root 15 : 16.027013498237500
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.208468078472321
Root 11 not converged, maximum delta is 0.208468078472291
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.083969545364704
Root 15 not converged, maximum delta is 0.083969545364706
Excitation Energies [eV] at current iteration:
Root 1 : -1.091215202621165 Change is -0.000007341944969
Root 2 : 1.833475582224253 Change is -0.000047263272558
Root 3 : 9.277621046031157 Change is -0.000023151612422
Root 4 : 10.599760022218270 Change is -0.000023620503347
Root 5 : 10.972548523531740 Change is -0.000041089830569
Root 6 : 12.002889160987990 Change is -0.000068310860916
Root 7 : 14.190835073322670 Change is -0.000086628053472
Root 8 : 14.468447122767470 Change is -0.000020345022930
Root 9 : 14.468447122773060 Change is -0.000020345022976
Root 10 : 14.569409375935950 Change is -0.000037117163475
Root 11 : 14.569409375941670 Change is -0.000037117165264
Root 12 : 15.341148412747860 Change is -0.000118218691269
Root 13 : 15.868883040373650 Change is -0.000183325584901
Root 14 : 16.026962572483320 Change is -0.000050925746526
Root 15 : 16.026962572490830 Change is -0.000050925746674
Iteration 3 Dimension 68 NMult 60 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
DSYEVD-2 returned Info= 137 IAlg= 4 N= 68 NDim= 68 NE2= 357155 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 not converged, maximum delta is 0.007358898086306
Root 9 not converged, maximum delta is 0.007358898086136
Root 10 not converged, maximum delta is 0.109352714595671
Root 11 not converged, maximum delta is 0.109352714595608
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.248005270437063
Root 15 not converged, maximum delta is 0.248005270437069
Excitation Energies [eV] at current iteration:
Root 1 : -1.091215202620486 Change is 0.000000000000678
Root 2 : 1.833475582224656 Change is 0.000000000000404
Root 3 : 9.277621046031122 Change is -0.000000000000035
Root 4 : 10.599760022218340 Change is 0.000000000000069
Root 5 : 10.972548523531700 Change is -0.000000000000038
Root 6 : 12.002889160987940 Change is -0.000000000000048
Root 7 : 14.190835073322650 Change is -0.000000000000012
Root 8 : 14.468447122766670 Change is -0.000000000000801
Root 9 : 14.468447122772380 Change is -0.000000000000671
Root 10 : 14.569409323286330 Change is -0.000000052649621
Root 11 : 14.569409323293590 Change is -0.000000052648072
Root 12 : 15.341148412747960 Change is 0.000000000000103
Root 13 : 15.868883040373570 Change is -0.000000000000082
Root 14 : 16.026962374743230 Change is -0.000000197740090
Root 15 : 16.026962374749920 Change is -0.000000197740903
Iteration 4 Dimension 74 NMult 68 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 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.498199844018324
Root 9 not converged, maximum delta is 0.498199844017144
Root 10 not converged, maximum delta is 0.128712898883430
Root 11 not converged, maximum delta is 0.128712898883336
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.428229251694412
Root 15 not converged, maximum delta is 0.428229251694235
Excitation Energies [eV] at current iteration:
Root 1 : -1.091215202621052 Change is -0.000000000000565
Root 2 : 1.833475582224612 Change is -0.000000000000045
Root 3 : 9.277621046031157 Change is 0.000000000000035
Root 4 : 10.599760022218240 Change is -0.000000000000101
Root 5 : 10.972548523531730 Change is 0.000000000000023
Root 6 : 12.002889160987960 Change is 0.000000000000021
Root 7 : 14.190835073322640 Change is -0.000000000000015
Root 8 : 14.468447099741440 Change is -0.000000023025225
Root 9 : 14.468447099741890 Change is -0.000000023030499
Root 10 : 14.569409323267360 Change is -0.000000000018966
Root 11 : 14.569409323274860 Change is -0.000000000018734
Root 12 : 15.341148412747890 Change is -0.000000000000076
Root 13 : 15.868883040373610 Change is 0.000000000000042
Root 14 : 16.026962374743190 Change is -0.000000000000033
Root 15 : 16.026962374748380 Change is -0.000000000001544
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.798 Y2= 0.798 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= 2 X2= 2.622 Y2= 1.622 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= 1.002 Y2= 0.002 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= 1.010 Y2= 0.010 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= 1.002 Y2= 0.002 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= 1.035 Y2= 0.035 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 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= 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= 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 1.8076 3.2674 0.1468
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 -0.5446 0.2966 0.0872
7 0.0000 0.0000 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 0.0000 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 -0.1094 0.0120 0.1185
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 0.1847 0.0341 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 0.0000 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 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -0.6898 -2.1657 0.0000
15 -2.1657 0.6898 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 -0.7962 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 -0.7190 -0.7190 0.1635 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3438 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 -0.1830 -0.1830 -4.6240 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -2.2204 0.7072
15 0.0000 0.0000 0.0000 0.0000 0.7072 2.2204
<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 0.0001 0.0000 90.00
15 0.0000 0.0000 0.0001 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 0.0000 0.0002 0.0000 0.0001
15 0.0002 0.0000 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 -0.1978 0.1978 0.1319
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 -0.1006 0.1006 0.0671
7 0.0000 0.0000 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 0.0000 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 -1.0912 eV -1136.20 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.94716
1B -> 2B 0.94716
1A <- 2A 0.63081
1B <- 2B -0.63081
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.957460447197
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 1.8335 eV 676.22 nm f=0.1468 <S**2>=0.000
1A -> 2A 1.14392
1B -> 2B 1.14392
1A <- 2A -0.89961
1B <- 2B -0.89961
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.2776 eV 133.64 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70696
1B -> 3B 0.70696
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5998 eV 116.97 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70612
1B -> 4B 0.70612
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.9725 eV 112.99 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70744
1B -> 3B 0.70744
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.0029 eV 103.30 nm f=0.0872 <S**2>=0.000
1A -> 2A 0.13068
1A -> 4A 0.70679
1B -> 2B 0.13068
1B -> 4B 0.70679
1A <- 2A -0.12897
1B <- 2B -0.12897
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1908 eV 87.37 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70719
1B -> 5B -0.70719
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4684 eV 85.69 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70728
1B -> 6B -0.39761
1B -> 7B 0.58503
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4684 eV 85.69 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70728
1B -> 6B -0.58503
1B -> 7B -0.39761
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.5694 eV 85.10 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70156
1B -> 8B -0.62024
1B -> 9B 0.34007
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.5694 eV 85.10 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70156
1B -> 8B -0.34007
1B -> 9B -0.62024
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.3411 eV 80.82 nm f=0.0000 <S**2>=2.000
1A -> 10A -0.70727
1B -> 10B 0.70727
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.8689 eV 78.13 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70708
1B -> 5B -0.70708
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0270 eV 77.36 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.31970
1A -> 9A -0.63076
1B -> 8B -0.47063
1B -> 9B 0.52780
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.0270 eV 77.36 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.63076
1A -> 9A 0.31970
1B -> 8B 0.52780
1B -> 9B 0.47063
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:33:13 2021, MaxMem= 33554432 cpu: 5.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 68 7.369932
Leave Link 108 at Tue Jan 19 19:33:13 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 3.900000( 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
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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 0.1356864637 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:33:13 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:33:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:33:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.933512999185753
Leave Link 401 at Tue Jan 19 19:33:14 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=8159991.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.916672136224726
DIIS: error= 1.24D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.916672136224726 IErMin= 1 ErrMin= 1.24D-04
ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-07 BMatP= 7.88D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-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=1.10D-05 MaxDP=1.98D-04 OVMax= 3.47D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.916672287414319 Delta-E= -0.000000151190 Rises=F Damp=F
DIIS: error= 1.07D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.916672287414319 IErMin= 2 ErrMin= 1.07D-05
ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 7.88D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.315D-02 0.100D+01
Coeff: -0.315D-02 0.100D+01
Gap= 0.035 Goal= None Shift= 0.000
Gap= 0.035 Goal= None Shift= 0.000
RMSDP=5.52D-07 MaxDP=1.43D-05 DE=-1.51D-07 OVMax= 3.10D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.916671705226897 Delta-E= 0.000000582187 Rises=F Damp=F
DIIS: error= 1.21D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.916671705226897 IErMin= 1 ErrMin= 1.21D-04
ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 5.85D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.035 Goal= None Shift= 0.000
Gap= 0.035 Goal= None Shift= 0.000
RMSDP=5.52D-07 MaxDP=1.43D-05 DE= 5.82D-07 OVMax= 6.37D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.916671745941160 Delta-E= -0.000000040714 Rises=F Damp=F
DIIS: error= 3.89D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.916671745941160 IErMin= 2 ErrMin= 3.89D-06
ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-10 BMatP= 5.85D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.247D-01 0.102D+01
Coeff: -0.247D-01 0.102D+01
Gap= 0.035 Goal= None Shift= 0.000
Gap= 0.035 Goal= None Shift= 0.000
RMSDP=5.78D-07 MaxDP=1.32D-05 DE=-4.07D-08 OVMax= 7.27D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.916671748492577 Delta-E= -0.000000002551 Rises=F Damp=F
DIIS: error= 8.47D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.916671748492577 IErMin= 2 ErrMin= 3.89D-06
ErrMax= 8.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 5.60D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.240D-01 0.998D+00 0.265D-01
Coeff: -0.240D-01 0.998D+00 0.265D-01
Gap= 0.035 Goal= None Shift= 0.000
Gap= 0.035 Goal= None Shift= 0.000
RMSDP=9.21D-08 MaxDP=2.21D-06 DE=-2.55D-09 OVMax= 1.28D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.916671749267077 Delta-E= -0.000000000774 Rises=F Damp=F
DIIS: error= 9.18D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.916671749267077 IErMin= 2 ErrMin= 3.89D-06
ErrMax= 9.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 5.60D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.126D-01 0.515D+00 0.410D+01-0.360D+01
Coeff: -0.126D-01 0.515D+00 0.410D+01-0.360D+01
Gap= 0.035 Goal= None Shift= 0.000
Gap= 0.035 Goal= None Shift= 0.000
RMSDP=8.67D-07 MaxDP=2.62D-05 DE=-7.74D-10 OVMax= 1.51D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.916671735060608 Delta-E= 0.000000014206 Rises=F Damp=F
DIIS: error= 3.38D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin=-0.916671749267077 IErMin= 2 ErrMin= 3.89D-06
ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 5.60D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.104D-02-0.585D-01 0.800D+01-0.706D+01 0.111D+00
Coeff: 0.104D-02-0.585D-01 0.800D+01-0.706D+01 0.111D+00
Gap= 0.035 Goal= None Shift= 0.000
Gap= 0.035 Goal= None Shift= 0.000
RMSDP=7.94D-07 MaxDP=2.29D-05 DE= 1.42D-08 OVMax= 1.31D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.916671745933180 Delta-E= -0.000000010873 Rises=F Damp=F
DIIS: error= 1.17D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 4 EnMin=-0.916671749267077 IErMin= 6 ErrMin= 1.17D-08
ErrMax= 1.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-15 BMatP= 5.60D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.112D-03-0.601D-02 0.741D+00-0.653D+00 0.103D-01 0.908D+00
Coeff: 0.112D-03-0.601D-02 0.741D+00-0.653D+00 0.103D-01 0.908D+00
Gap= 0.035 Goal= None Shift= 0.000
Gap= 0.035 Goal= None Shift= 0.000
RMSDP=7.80D-10 MaxDP=2.43D-08 DE=-1.09D-08 OVMax= 4.21D-08
SCF Done: E(UB3LYP) = -0.916671745933 A.U. after 8 cycles
NFock= 8 Conv=0.78D-09 -V/T= 2.0913
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.400199268042D-01 PE=-2.111258044398D+00 EE= 2.188799079194D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:33:15 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 0.12345284D+02
**** Warning!!: The smallest alpha delta epsilon is 0.34669737D-01
**** Warning!!: The largest beta MO coefficient is 0.12345284D+02
**** Warning!!: The smallest beta delta epsilon is 0.34669737D-01
Leave Link 801 at Tue Jan 19 19:33:15 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 : -1.057487934037736
Root 2 : 1.775601790482204
Root 3 : 9.267449195052023
Root 4 : 10.596957423292420
Root 5 : 10.952882439817800
Root 6 : 12.009949758080070
Root 7 : 14.226976202160990
Root 8 : 14.466487689890980
Root 9 : 14.466487689895590
Root 10 : 14.553706731846150
Root 11 : 14.553706731848240
Root 12 : 15.238233514781150
Root 13 : 15.902840296279740
Root 14 : 16.014330567493310
Root 15 : 16.014330567500170
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.475913466815506
Root 9 not converged, maximum delta is 0.475913466818422
Root 10 not converged, maximum delta is 0.288825207660633
Root 11 not converged, maximum delta is 0.288825207660726
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.415071719615232
Root 15 not converged, maximum delta is 0.415071719615178
Excitation Energies [eV] at current iteration:
Root 1 : -1.057494830711795 Change is -0.000006896674059
Root 2 : 1.775556750392741 Change is -0.000045040089463
Root 3 : 9.267425773784771 Change is -0.000023421267253
Root 4 : 10.596937422106790 Change is -0.000020001185635
Root 5 : 10.952840864561580 Change is -0.000041575256226
Root 6 : 12.009889785112070 Change is -0.000059972967998
Root 7 : 14.226910688325620 Change is -0.000065513835368
Root 8 : 14.466451054168030 Change is -0.000036635722954
Root 9 : 14.466451054168630 Change is -0.000036635726966
Root 10 : 14.553666544664590 Change is -0.000040187181563
Root 11 : 14.553666544665800 Change is -0.000040187182433
Root 12 : 15.238126759456740 Change is -0.000106755324409
Root 13 : 15.902713595398080 Change is -0.000126700881657
Root 14 : 16.014299785006950 Change is -0.000030782486359
Root 15 : 16.014299785008370 Change is -0.000030782491806
Iteration 3 Dimension 70 NMult 60 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.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.257930877855881
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.257930877852411
Root 10 not converged, maximum delta is 0.207951803233066
Root 11 not converged, maximum delta is 0.207951803233070
Root 12 has converged.
Root 13 has converged.
New state 14 was old state 15
Root 14 not converged, maximum delta is 0.243160449427501
New state 15 was old state 14
Root 15 not converged, maximum delta is 0.243160449427513
Excitation Energies [eV] at current iteration:
Root 1 : -1.057494830711445 Change is 0.000000000000350
Root 2 : 1.775556750394083 Change is 0.000000000001343
Root 3 : 9.267425773784799 Change is 0.000000000000027
Root 4 : 10.596937422106840 Change is 0.000000000000054
Root 5 : 10.952840864561540 Change is -0.000000000000038
Root 6 : 12.009889785112040 Change is -0.000000000000033
Root 7 : 14.226910688325670 Change is 0.000000000000048
Root 8 : 14.466450933146980 Change is -0.000000121021649
Root 9 : 14.466450933149440 Change is -0.000000121018591
Root 10 : 14.553666371264830 Change is -0.000000173399758
Root 11 : 14.553666371266710 Change is -0.000000173399090
Root 12 : 15.238126759456720 Change is -0.000000000000021
Root 13 : 15.902713595398150 Change is 0.000000000000066
Root 14 : 16.014299716645190 Change is -0.000000068363182
Root 15 : 16.014299716648530 Change is -0.000000068358421
Iteration 4 Dimension 72 NMult 70 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.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.239458171148954
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.239458171148937
Root 10 not converged, maximum delta is 0.166870602566820
Root 11 not converged, maximum delta is 0.166870602566907
Root 12 has converged.
Root 13 has converged.
New state 14 was old state 15
Root 14 not converged, maximum delta is 0.328993598242551
New state 15 was old state 14
Root 15 not converged, maximum delta is 0.328993598242514
Excitation Energies [eV] at current iteration:
Root 1 : -1.057494830712572 Change is -0.000000000001127
Root 2 : 1.775556750390889 Change is -0.000000000003195
Root 3 : 9.267425773784630 Change is -0.000000000000169
Root 4 : 10.596937422106790 Change is -0.000000000000047
Root 5 : 10.952840864561550 Change is 0.000000000000008
Root 6 : 12.009889785112160 Change is 0.000000000000122
Root 7 : 14.226910688325700 Change is 0.000000000000027
Root 8 : 14.466450917050080 Change is -0.000000016099354
Root 9 : 14.466450917051270 Change is -0.000000016095714
Root 10 : 14.553666371264900 Change is 0.000000000000069
Root 11 : 14.553666371266930 Change is 0.000000000000214
Root 12 : 15.238126759456740 Change is 0.000000000000012
Root 13 : 15.902713595398120 Change is -0.000000000000027
Root 14 : 16.014299716645060 Change is -0.000000000003477
Root 15 : 16.014299716648600 Change is 0.000000000003414
Iteration 5 Dimension 74 NMult 72 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.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.533342348155305
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.533342348155286
Root 10 not converged, maximum delta is 0.172038946391390
Root 11 not converged, maximum delta is 0.172038946391417
Root 12 has converged.
Root 13 has converged.
New state 14 was old state 15
Root 14 not converged, maximum delta is 0.364204708446679
New state 15 was old state 14
Root 15 not converged, maximum delta is 0.364204708446775
Excitation Energies [eV] at current iteration:
Root 1 : -1.057494830711989 Change is 0.000000000000583
Root 2 : 1.775556750392602 Change is 0.000000000001713
Root 3 : 9.267425773784648 Change is 0.000000000000018
Root 4 : 10.596937422106810 Change is 0.000000000000015
Root 5 : 10.952840864561500 Change is -0.000000000000045
Root 6 : 12.009889785111990 Change is -0.000000000000171
Root 7 : 14.226910688325660 Change is -0.000000000000039
Root 8 : 14.466450916487460 Change is -0.000000000563801
Root 9 : 14.466450916493020 Change is -0.000000000557067
Root 10 : 14.553666371264870 Change is -0.000000000000030
Root 11 : 14.553666371266880 Change is -0.000000000000045
Root 12 : 15.238126759456740 Change is 0.000000000000009
Root 13 : 15.902713595398160 Change is 0.000000000000042
Root 14 : 16.014299716644830 Change is -0.000000000003767
Root 15 : 16.014299716648760 Change is 0.000000000003707
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.841 Y2= 0.841 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= 2.696 Y2= 1.696 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= 1.002 Y2= 0.002 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= 1.011 Y2= 0.011 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= 1.002 Y2= 0.002 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= 1.035 Y2= 0.035 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 12 X2= 1.002 Y2= 0.002 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= 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= 2.22D-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=-7.77D-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 1.7974 3.2305 0.1405
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 -0.5350 0.2863 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 0.0000 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 -0.1047 0.0110 0.1120
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 0.1802 0.0325 0.0490
7 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -1.0680 -2.0436 0.0000
15 -2.0436 1.0680 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 -0.7717 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 -0.7200 -0.7200 0.1398 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3277 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 -0.1754 -0.1754 -4.6917 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 -2.0909 1.0927
15 0.0000 0.0000 0.0000 0.0000 1.0927 2.0909
<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 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 -0.1882 0.1882 0.1255
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 -0.0964 0.0964 0.0643
7 0.0000 0.0000 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 0.0000 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 -1.0575 eV -1172.43 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.95867
1B -> 2B 0.95867
1A <- 2A 0.64792
1B <- 2B -0.64792
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.955533967573
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 1.7756 eV 698.28 nm f=0.1405 <S**2>=0.000
1A -> 2A 1.16000
1B -> 2B 1.16000
1A <- 2A -0.91995
1B <- 2B -0.91995
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.2674 eV 133.78 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70696
1B -> 3B 0.70696
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5969 eV 117.00 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70616
1B -> 4B 0.70616
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.9528 eV 113.20 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70745
1B -> 3B 0.70745
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.0099 eV 103.24 nm f=0.0842 <S**2>=0.000
1A -> 2A 0.13151
1A -> 4A 0.70683
1B -> 2B 0.13151
1B -> 4B 0.70683
1A <- 2A -0.12996
1B <- 2B -0.12996
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.2269 eV 87.15 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70722
1B -> 5B -0.70722
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4665 eV 85.70 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.50034
1A -> 7A 0.50002
1B -> 6B -0.44278
1B -> 7B -0.55164
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4665 eV 85.70 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.50002
1A -> 7A 0.50034
1B -> 6B 0.55164
1B -> 7B -0.44278
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.5537 eV 85.19 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.26053
1A -> 9A 0.65762
1B -> 8B -0.70215
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.5537 eV 85.19 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.65762
1A -> 9A -0.26053
1B -> 9B -0.70215
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.2381 eV 81.36 nm f=0.0000 <S**2>=2.000
1A -> 10A -0.70728
1B -> 10B 0.70728
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9027 eV 77.96 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70708
1B -> 5B -0.70708
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0143 eV 77.42 nm f=0.0000 <S**2>=0.000
1A -> 8A -0.65962
1A -> 9A 0.25487
1B -> 9B -0.70266
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.0143 eV 77.42 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.25487
1A -> 9A 0.65962
1B -> 8B 0.70266
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:33:21 2021, MaxMem= 33554432 cpu: 5.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 69 7.464418
Leave Link 108 at Tue Jan 19 19:33:21 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 3.950000( 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 Jan 19 19:33:21 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= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:33:21 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 Jan 19 19:33:21 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:33:21 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:33:21 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.933067732266136
Leave Link 401 at Tue Jan 19 19:33:22 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=8159936.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.916022718759365
DIIS: error= 1.17D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.916022718759365 IErMin= 1 ErrMin= 1.17D-04
ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-07 BMatP= 6.54D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.283 Goal= None Shift= 0.000
Gap= 1.283 Goal= None Shift= 0.000
RMSDP=9.00D-06 MaxDP=1.94D-04 OVMax= 3.32D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 2 Pass 1 IDiag 1:
E=-0.916020598665363 Delta-E= 0.000002120094 Rises=F Damp=F
DIIS: error= 1.14D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.916020598665363 IErMin= 1 ErrMin= 1.14D-04
ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-07 BMatP= 4.60D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.034 Goal= None Shift= 0.000
Gap= 0.034 Goal= None Shift= 0.000
RMSDP=9.00D-06 MaxDP=1.94D-04 DE= 2.12D-06 OVMax= 6.10D-05
Cycle 3 Pass 1 IDiag 1:
E=-0.916020628728415 Delta-E= -0.000000030063 Rises=F Damp=F
DIIS: error= 3.53D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.916020628728415 IErMin= 2 ErrMin= 3.53D-06
ErrMax= 3.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-10 BMatP= 4.60D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.263D-01 0.103D+01
Coeff: -0.263D-01 0.103D+01
Gap= 0.034 Goal= None Shift= 0.000
Gap= 0.034 Goal= None Shift= 0.000
RMSDP=1.31D-07 MaxDP=1.88D-06 DE=-3.01D-08 OVMax= 4.12D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.916020628790564 Delta-E= -0.000000000062 Rises=F Damp=F
DIIS: error= 1.33D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.916020628790564 IErMin= 3 ErrMin= 1.33D-07
ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-13 BMatP= 5.01D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.301D-03-0.279D-01 0.103D+01
Coeff: 0.301D-03-0.279D-01 0.103D+01
Gap= 0.034 Goal= None Shift= 0.000
Gap= 0.034 Goal= None Shift= 0.000
RMSDP=1.29D-08 MaxDP=4.05D-07 DE=-6.21D-11 OVMax= 7.94D-07
Cycle 5 Pass 1 IDiag 1:
E=-0.916020628790445 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.83D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.916020628790564 IErMin= 3 ErrMin= 1.33D-07
ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-13 BMatP= 8.81D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.205D-03-0.159D-01 0.501D+00 0.515D+00
Coeff: 0.205D-03-0.159D-01 0.501D+00 0.515D+00
Gap= 0.034 Goal= None Shift= 0.000
Gap= 0.034 Goal= None Shift= 0.000
RMSDP=4.40D-08 MaxDP=9.98D-07 DE= 1.19D-13 OVMax= 5.59D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.916020628757708 Delta-E= 0.000000000033 Rises=F Damp=F
DIIS: error= 1.63D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 3 EnMin=-0.916020628790564 IErMin= 3 ErrMin= 1.33D-07
ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-11 BMatP= 6.23D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.118D-03-0.592D-02 0.837D-01 0.830D+00 0.922D-01
Coeff: 0.118D-03-0.592D-02 0.837D-01 0.830D+00 0.922D-01
Gap= 0.034 Goal= None Shift= 0.000
Gap= 0.034 Goal= None Shift= 0.000
RMSDP=3.96D-08 MaxDP=8.96D-07 DE= 3.27D-11 OVMax= 5.03D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.916020628790863 Delta-E= -0.000000000033 Rises=F Damp=F
DIIS: error= 3.02D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.916020628790863 IErMin= 6 ErrMin= 3.02D-09
ErrMax= 3.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-16 BMatP= 6.23D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.181D-04-0.891D-03 0.122D-01 0.129D+00 0.145D-01 0.845D+00
Coeff: 0.181D-04-0.891D-03 0.122D-01 0.129D+00 0.145D-01 0.845D+00
Gap= 0.034 Goal= None Shift= 0.000
Gap= 0.034 Goal= None Shift= 0.000
RMSDP=1.10D-09 MaxDP=2.45D-08 DE=-3.32D-11 OVMax= 1.41D-07
SCF Done: E(UB3LYP) = -0.916020628791 A.U. after 7 cycles
NFock= 7 Conv=0.11D-08 -V/T= 2.0886
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.414971576710D-01 PE=-2.108755238375D+00 EE= 2.172685383459D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:33:23 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 0.12346374D+02
**** Warning!!: The smallest alpha delta epsilon is 0.33838124D-01
**** Warning!!: The largest beta MO coefficient is 0.12346374D+02
**** Warning!!: The smallest beta delta epsilon is 0.33838124D-01
Leave Link 801 at Tue Jan 19 19:33:23 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
New state 14 was old state 15
New state 15 was old state 14
Excitation Energies [eV] at current iteration:
Root 1 : -1.024624337267958
Root 2 : 1.719337235431399
Root 3 : 9.259466063565458
Root 4 : 10.593806035801280
Root 5 : 10.935764181688320
Root 6 : 12.016882821236590
Root 7 : 14.258056842034340
Root 8 : 14.463984967752480
Root 9 : 14.463984967757940
Root 10 : 14.539277993108470
Root 11 : 14.539277993110390
Root 12 : 15.143903147952970
Root 13 : 15.931412623794240
Root 14 : 16.002944166819960
Root 15 : 16.002944166827460
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.344866746635828
Root 11 not converged, maximum delta is 0.344866746635889
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.093356212309903
Root 15 not converged, maximum delta is 0.093356212309938
Excitation Energies [eV] at current iteration:
Root 1 : -1.024630766497075 Change is -0.000006429229118
Root 2 : 1.719294343967099 Change is -0.000042891464300
Root 3 : 9.259442412819407 Change is -0.000023650746051
Root 4 : 10.593788584092630 Change is -0.000017451708644
Root 5 : 10.935722373948520 Change is -0.000041807739804
Root 6 : 12.016827228054500 Change is -0.000055593182089
Root 7 : 14.258007731361320 Change is -0.000049110673029
Root 8 : 14.463922065137880 Change is -0.000062902614600
Root 9 : 14.463922065143340 Change is -0.000062902614609
Root 10 : 14.539240714664380 Change is -0.000037278444094
Root 11 : 14.539240714665580 Change is -0.000037278444804
Root 12 : 15.143806638266750 Change is -0.000096509686220
Root 13 : 15.931301408555630 Change is -0.000111215238609
Root 14 : 16.002905246040670 Change is -0.000038920779285
Root 15 : 16.002905246048600 Change is -0.000038920778856
Iteration 3 Dimension 68 NMult 60 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 0.012655682838993
Root 9 not converged, maximum delta is 0.012655682839740
Root 10 not converged, maximum delta is 0.142936877581539
Root 11 not converged, maximum delta is 0.142936877581511
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.236092138692445
Root 15 not converged, maximum delta is 0.236092138692536
Excitation Energies [eV] at current iteration:
Root 1 : -1.024630766496594 Change is 0.000000000000481
Root 2 : 1.719294343966477 Change is -0.000000000000622
Root 3 : 9.259442412819327 Change is -0.000000000000080
Root 4 : 10.593788584092610 Change is -0.000000000000023
Root 5 : 10.935722373948460 Change is -0.000000000000053
Root 6 : 12.016827228054500 Change is 0.000000000000000
Root 7 : 14.258007731361330 Change is 0.000000000000012
Root 8 : 14.463922065084810 Change is -0.000000000053074
Root 9 : 14.463922065090200 Change is -0.000000000053132
Root 10 : 14.539240658119720 Change is -0.000000056544657
Root 11 : 14.539240658121490 Change is -0.000000056544089
Root 12 : 15.143806638266700 Change is -0.000000000000045
Root 13 : 15.931301408555600 Change is -0.000000000000030
Root 14 : 16.002905170476760 Change is -0.000000075563915
Root 15 : 16.002905170481080 Change is -0.000000075567523
Iteration 4 Dimension 74 NMult 68 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 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.275215090904480
Root 9 not converged, maximum delta is 0.275215090902872
Root 10 not converged, maximum delta is 0.107017995553166
Root 11 not converged, maximum delta is 0.107017995553159
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.514409900114228
Root 15 not converged, maximum delta is 0.514409900113907
Excitation Energies [eV] at current iteration:
Root 1 : -1.024630766496875 Change is -0.000000000000281
Root 2 : 1.719294343967338 Change is 0.000000000000861
Root 3 : 9.259442412819379 Change is 0.000000000000053
Root 4 : 10.593788584092590 Change is -0.000000000000015
Root 5 : 10.935722373948490 Change is 0.000000000000030
Root 6 : 12.016827228054580 Change is 0.000000000000074
Root 7 : 14.258007731361330 Change is 0.000000000000006
Root 8 : 14.463921875422770 Change is -0.000000189662035
Root 9 : 14.463921875428920 Change is -0.000000189661283
Root 10 : 14.539240657910260 Change is -0.000000000209457
Root 11 : 14.539240657912920 Change is -0.000000000208578
Root 12 : 15.143806638266650 Change is -0.000000000000054
Root 13 : 15.931301408555610 Change is 0.000000000000006
Root 14 : 16.002905170464300 Change is -0.000000000012459
Root 15 : 16.002905170470600 Change is -0.000000000010480
Iteration 5 Dimension 76 NMult 74 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 0.219654017237118
Root 9 not converged, maximum delta is 0.219654017236801
Root 10 not converged, maximum delta is 0.376508460610715
Root 11 not converged, maximum delta is 0.376508460610709
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.328003107227929
Root 15 not converged, maximum delta is 0.328003107227579
Excitation Energies [eV] at current iteration:
Root 1 : -1.024630766497115 Change is -0.000000000000241
Root 2 : 1.719294343966621 Change is -0.000000000000717
Root 3 : 9.259442412819345 Change is -0.000000000000035
Root 4 : 10.593788584092600 Change is 0.000000000000008
Root 5 : 10.935722373948520 Change is 0.000000000000030
Root 6 : 12.016827228054470 Change is -0.000000000000103
Root 7 : 14.258007731361350 Change is 0.000000000000021
Root 8 : 14.463921874670160 Change is -0.000000000752606
Root 9 : 14.463921874676280 Change is -0.000000000752642
Root 10 : 14.539240657911180 Change is 0.000000000000915
Root 11 : 14.539240657913480 Change is 0.000000000000562
Root 12 : 15.143806638266700 Change is 0.000000000000048
Root 13 : 15.931301408555640 Change is 0.000000000000030
Root 14 : 16.002905170463510 Change is -0.000000000000792
Root 15 : 16.002905170470370 Change is -0.000000000000233
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.887 Y2= 0.887 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= 2.773 Y2= 1.773 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= 1.002 Y2= 0.002 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= 1.011 Y2= 0.011 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= 1.002 Y2= 0.002 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= 1.036 Y2= 0.036 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 2.22D-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=-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= 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 1.7869 3.1930 0.1345
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 -0.5242 0.2748 0.0809
7 0.0000 0.0000 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 0.0000 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 -0.1001 0.0100 0.1058
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 0.1751 0.0307 0.0463
7 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -1.3952 1.8770 0.0000
15 -1.8770 -1.3952 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 -0.7474 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 -0.7213 -0.7213 0.1147 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3072 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 -0.1679 -0.1679 -4.7587 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 1.9168 1.4248
15 0.0000 0.0000 0.0000 0.0000 -1.4248 1.9168
<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 0.0002 0.0001 90.00
15 0.0000 0.0000 0.0002 0.0001 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 -0.0001 0.0004 0.0000 0.0001
15 0.0004 -0.0001 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 -0.1789 0.1789 0.1193
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 -0.0918 0.0918 0.0612
7 0.0000 0.0000 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 0.0000 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 -1.0246 eV -1210.04 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.97047
1B -> 2B 0.97047
1A <- 2A 0.66522
1B <- 2B -0.66522
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.953675118241
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 1.7193 eV 721.13 nm f=0.1345 <S**2>=0.000
1A -> 2A 1.17646
1B -> 2B 1.17646
1A <- 2A -0.94060
1B <- 2B -0.94060
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.2594 eV 133.90 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70697
1B -> 3B 0.70697
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5938 eV 117.03 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70620
1B -> 4B 0.70620
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.9357 eV 113.38 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70745
1B -> 3B 0.70745
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.0168 eV 103.18 nm f=0.0809 <S**2>=0.000
1A -> 2A 0.13238
1A -> 4A 0.70686
1B -> 2B 0.13238
1B -> 4B 0.70686
1A <- 2A -0.13097
1B <- 2B -0.13097
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.2580 eV 86.96 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70723
1B -> 5B -0.70723
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4639 eV 85.72 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70495
1B -> 7B -0.70323
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4639 eV 85.72 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70495
1B -> 6B 0.70323
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.5392 eV 85.28 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.70729
1B -> 8B 0.57296
1B -> 9B 0.41480
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.5392 eV 85.28 nm f=0.0000 <S**2>=2.000
1A -> 9A 0.70729
1B -> 8B 0.41480
1B -> 9B -0.57296
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.1438 eV 81.87 nm f=0.0000 <S**2>=2.000
1A -> 10A -0.70730
1B -> 10B 0.70730
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9313 eV 77.82 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70709
1B -> 5B -0.70709
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 16.0029 eV 77.48 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.66426
1A -> 9A 0.24252
1B -> 8B -0.68273
1B -> 9B -0.18423
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 16.0029 eV 77.48 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.24252
1A -> 9A -0.66426
1B -> 8B 0.18423
1B -> 9B -0.68273
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:33:30 2021, MaxMem= 33554432 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 70 7.558905
Leave Link 108 at Tue Jan 19 19:33:30 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 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 Jan 19 19:33:30 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 0.1322943021 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Tue Jan 19 19:33:30 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= 1.80D-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 Jan 19 19:33:31 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Tue Jan 19 19:33:31 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jan 19 19:33:31 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-35034.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= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 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=-0.932651722527071
Leave Link 401 at Tue Jan 19 19:33:31 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=8159882.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.915406771820810
DIIS: error= 1.01D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.915406771820810 IErMin= 1 ErrMin= 1.01D-04
ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-07 BMatP= 4.94D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.283 Goal= None Shift= 0.000
Gap= 1.283 Goal= None Shift= 0.000
RMSDP=9.20D-06 MaxDP=1.91D-04 OVMax= 3.21D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 2 Pass 1 IDiag 1:
E=-0.915403602229890 Delta-E= 0.000003169591 Rises=F Damp=F
DIIS: error= 9.89D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.915403602229890 IErMin= 1 ErrMin= 9.89D-05
ErrMax= 9.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 3.34D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.033 Goal= None Shift= 0.000
Gap= 0.033 Goal= None Shift= 0.000
RMSDP=9.20D-06 MaxDP=1.91D-04 DE= 3.17D-06 OVMax= 6.15D-05
Cycle 3 Pass 1 IDiag 1:
E=-0.915403625379573 Delta-E= -0.000000023150 Rises=F Damp=F
DIIS: error= 3.25D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.915403625379573 IErMin= 2 ErrMin= 3.25D-06
ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-10 BMatP= 3.34D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.302D-01 0.103D+01
Coeff: -0.302D-01 0.103D+01
Gap= 0.033 Goal= None Shift= 0.000
Gap= 0.033 Goal= None Shift= 0.000
RMSDP=3.54D-07 MaxDP=8.86D-06 DE=-2.31D-08 OVMax= 4.33D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.915403626369277 Delta-E= -0.000000000990 Rises=F Damp=F
DIIS: error= 4.76D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.915403626369277 IErMin= 2 ErrMin= 3.25D-06
ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 4.79D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.226D-01 0.769D+00 0.254D+00
Coeff: -0.226D-01 0.769D+00 0.254D+00
Gap= 0.033 Goal= None Shift= 0.000
Gap= 0.033 Goal= None Shift= 0.000
RMSDP=5.61D-07 MaxDP=1.26D-05 DE=-9.90D-10 OVMax= 7.23D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.915403630940834 Delta-E= -0.000000004572 Rises=F Damp=F
DIIS: error= 1.16D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.915403630940834 IErMin= 2 ErrMin= 3.25D-06
ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 4.30D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.110D-03-0.165D-01 0.173D+01-0.712D+00
Coeff: -0.110D-03-0.165D-01 0.173D+01-0.712D+00
Gap= 0.033 Goal= None Shift= 0.000
Gap= 0.033 Goal= None Shift= 0.000
RMSDP=9.56D-07 MaxDP=2.41D-05 DE=-4.57D-09 OVMax= 1.37D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.915403625003240 Delta-E= 0.000000005938 Rises=F Damp=F
DIIS: error= 5.96D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin=-0.915403630940834 IErMin= 2 ErrMin= 3.25D-06
ErrMax= 5.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-10 BMatP= 4.30D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.166D-03-0.251D-01 0.166D+01-0.684D+00 0.523D-01
Coeff: 0.166D-03-0.251D-01 0.166D+01-0.684D+00 0.523D-01
Gap= 0.033 Goal= None Shift= 0.000
Gap= 0.033 Goal= None Shift= 0.000
RMSDP=1.45D-07 MaxDP=3.42D-06 DE= 5.94D-09 OVMax= 1.95D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.915403625426648 Delta-E= -0.000000000423 Rises=F Damp=F
DIIS: error= 1.70D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 4 EnMin=-0.915403630940834 IErMin= 6 ErrMin= 1.70D-07
ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-13 BMatP= 4.30D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.158D-03-0.693D-02 0.137D+00-0.570D-01 0.291D-01 0.898D+00
Coeff: 0.158D-03-0.693D-02 0.137D+00-0.570D-01 0.291D-01 0.898D+00
Gap= 0.033 Goal= None Shift= 0.000
Gap= 0.033 Goal= None Shift= 0.000
RMSDP=4.25D-09 MaxDP=1.43D-07 DE=-4.23D-10 OVMax= 5.83D-07
SCF Done: E(UB3LYP) = -0.915403625427 A.U. after 7 cycles
NFock= 7 Conv=0.42D-08 -V/T= 2.0860
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.429181395349D-01 PE=-2.106319730756D+00 EE= 2.157036636469D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Jan 19 19:33:33 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 0.12346821D+02
**** Warning!!: The smallest alpha delta epsilon is 0.33045561D-01
**** Warning!!: The largest beta MO coefficient is 0.12346821D+02
**** Warning!!: The smallest beta delta epsilon is 0.33045561D-01
Leave Link 801 at Tue Jan 19 19:33:33 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=T DoScal=F NonHer=T
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 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 30 NMult 0 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -0.992609169821127
Root 2 : 1.664683874886123
Root 3 : 9.253605201680937
Root 4 : 10.590090114581320
Root 5 : 10.921152312162440
Root 6 : 12.023421894359230
Root 7 : 14.284607500076690
Root 8 : 14.460971042976660
Root 9 : 14.460971042982850
Root 10 : 14.526061139337950
Root 11 : 14.526061139343890
Root 12 : 15.057711129219380
Root 13 : 15.955222186778680
Root 14 : 15.992681457759390
Root 15 : 15.992681457773790
Iteration 2 Dimension 60 NMult 30 NNew 30
CISAX will form 30 AO SS matrices at one time.
NMat= 30 NSing= 30 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 0.373917059042727
Root 9 not converged, maximum delta is 0.373917059043436
Root 10 not converged, maximum delta is 0.369384471862740
Root 11 not converged, maximum delta is 0.369384471862640
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.268682320936326
Root 15 not converged, maximum delta is 0.268682320936366
Excitation Energies [eV] at current iteration:
Root 1 : -0.992615117086988 Change is -0.000005947265862
Root 2 : 1.664642999652880 Change is -0.000040875233243
Root 3 : 9.253555104816162 Change is -0.000050096864775
Root 4 : 10.590074373313970 Change is -0.000015741267349
Root 5 : 10.921110225306800 Change is -0.000042086855638
Root 6 : 12.023367266071090 Change is -0.000054628288146
Root 7 : 14.284570759330230 Change is -0.000036740746455
Root 8 : 14.460953376601690 Change is -0.000017666374975
Root 9 : 14.460953376604700 Change is -0.000017666378147
Root 10 : 14.526007507420940 Change is -0.000053631917004
Root 11 : 14.526007507423750 Change is -0.000053631920134
Root 12 : 15.057623288177600 Change is -0.000087841041775
Root 13 : 15.955122301075430 Change is -0.000099885703257
Root 14 : 15.992648058182900 Change is -0.000033399576490
Root 15 : 15.992648058192840 Change is -0.000033399580949
Iteration 3 Dimension 70 NMult 60 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.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.312383905813470
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.312383905812979
Root 10 not converged, maximum delta is 0.112626746875671
Root 11 not converged, maximum delta is 0.112626746875604
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.041613938382988
Root 15 not converged, maximum delta is 0.041613938383074
Excitation Energies [eV] at current iteration:
Root 1 : -0.992615117087030 Change is -0.000000000000041
Root 2 : 1.664642999651546 Change is -0.000000000001333
Root 3 : 9.253555104816128 Change is -0.000000000000035
Root 4 : 10.590074373313950 Change is -0.000000000000015
Root 5 : 10.921110225306770 Change is -0.000000000000030
Root 6 : 12.023367266071000 Change is -0.000000000000089
Root 7 : 14.284570759330270 Change is 0.000000000000033
Root 8 : 14.460953273410420 Change is -0.000000103194279
Root 9 : 14.460953273413810 Change is -0.000000103187880
Root 10 : 14.526007271071620 Change is -0.000000236349320
Root 11 : 14.526007271076990 Change is -0.000000236346761
Root 12 : 15.057623288177740 Change is 0.000000000000142
Root 13 : 15.955122301075530 Change is 0.000000000000106
Root 14 : 15.992648002274930 Change is -0.000000055907964
Root 15 : 15.992648002286980 Change is -0.000000055905867
Iteration 4 Dimension 72 NMult 70 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.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.045032538862025
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.045032538859940
Root 10 not converged, maximum delta is 0.258452018507831
Root 11 not converged, maximum delta is 0.258452018507809
Root 12 has converged.
Root 13 has converged.
Root 14 not converged, maximum delta is 0.228258118122023
Root 15 not converged, maximum delta is 0.228258118121966
Excitation Energies [eV] at current iteration:
Root 1 : -0.992615117086947 Change is 0.000000000000083
Root 2 : 1.664642999651250 Change is -0.000000000000296
Root 3 : 9.253555104816208 Change is 0.000000000000080
Root 4 : 10.590074373313950 Change is 0.000000000000000
Root 5 : 10.921110225306790 Change is 0.000000000000015
Root 6 : 12.023367266071040 Change is 0.000000000000041
Root 7 : 14.284570759330240 Change is -0.000000000000024
Root 8 : 14.460953237488220 Change is -0.000000035925585
Root 9 : 14.460953237489210 Change is -0.000000035921211
Root 10 : 14.526007271070960 Change is -0.000000000000662
Root 11 : 14.526007271076930 Change is -0.000000000000057
Root 12 : 15.057623288177660 Change is -0.000000000000088
Root 13 : 15.955122301075380 Change is -0.000000000000151
Root 14 : 15.992648002273450 Change is -0.000000000001480
Root 15 : 15.992648002287680 Change is 0.000000000000704
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.934 Y2= 0.934 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= 2.853 Y2= 1.853 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= 1.002 Y2= 0.002 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= 1.011 Y2= 0.011 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= 1.002 Y2= 0.002 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= 1.036 Y2= 0.036 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 10 X2= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 1.002 Y2= 0.002 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= 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= 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 1.7762 3.1550 0.1287
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 -0.5121 0.2623 0.0773
7 0.0000 0.0000 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 0.0000 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 -0.0957 0.0092 0.0998
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 0.1696 0.0288 0.0434
7 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000
14 -1.2766 1.9986 0.0000
15 -1.9986 -1.2766 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 -0.7233 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 -0.7226 -0.7226 0.0885 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2823 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 -0.1604 -0.1604 -4.8252 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 2.0375 1.3014
15 0.0000 0.0000 0.0000 0.0000 -1.3014 2.0375
<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 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 -0.1700 0.1700 0.1133
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 -0.0869 0.0869 0.0579
7 0.0000 0.0000 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 0.0000 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 -0.9926 eV -1249.07 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.98257
1B -> 2B 0.98257
1A <- 2A 0.68273
1B <- 2B -0.68273
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.951881561359
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 1.6646 eV 744.81 nm f=0.1287 <S**2>=0.000
1A -> 2A 1.19331
1B -> 2B 1.19331
1A <- 2A -0.96157
1B <- 2B -0.96157
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.2536 eV 133.99 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70697
1B -> 3B 0.70697
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5901 eV 117.08 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70624
1B -> 4B 0.70624
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.9211 eV 113.53 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70746
1B -> 3B 0.70746
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.0234 eV 103.12 nm f=0.0773 <S**2>=0.000
1A -> 2A 0.13330
1A -> 4A 0.70689
1B -> 2B 0.13330
1B -> 4B 0.70689
1A <- 2A -0.13201
1B <- 2B -0.13201
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.2846 eV 86.80 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70725
1B -> 5B -0.70725
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4610 eV 85.74 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.26247
1A -> 7A 0.65686
1B -> 6B -0.42168
1B -> 7B 0.56793
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4610 eV 85.74 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.65686
1A -> 7A -0.26247
1B -> 6B -0.56793
1B -> 7B -0.42168
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.5260 eV 85.35 nm f=0.0000 <S**2>=2.000
1A -> 8A 0.44556
1A -> 9A 0.54938
1B -> 9B -0.70732
Excited state symmetry could not be determined.
Excited State 11: 3.000-?Sym 14.5260 eV 85.35 nm f=0.0000 <S**2>=2.000
1A -> 8A -0.54938
1A -> 9A 0.44556
1B -> 8B 0.70732
Excited state symmetry could not be determined.
Excited State 12: 3.000-?Sym 15.0576 eV 82.34 nm f=0.0000 <S**2>=2.000
1A -> 10A -0.70732
1B -> 10B 0.70732
Excited state symmetry could not be determined.
Excited State 13: 1.000-?Sym 15.9551 eV 77.71 nm f=0.0000 <S**2>=0.000
1A -> 5A -0.70710
1B -> 5B -0.70710
Excited state symmetry could not be determined.
Excited State 14: 1.000-?Sym 15.9926 eV 77.53 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.44165
1A -> 9A 0.55228
1B -> 9B 0.70707
Excited state symmetry could not be determined.
Excited State 15: 1.000-?Sym 15.9926 eV 77.53 nm f=0.0000 <S**2>=0.000
1A -> 8A 0.55228
1A -> 9A -0.44165
1B -> 8B 0.70707
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280.
Leave Link 914 at Tue Jan 19 19:33:39 2021, MaxMem= 33554432 cpu: 4.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Scan completed.
Summary of the potential surface scan:
N R SCF CIS
---- --------- ----------- -----------
1 0.5000 -1.11010 -0.61885
2 0.5500 -1.14197 -0.67536
3 0.6000 -1.16201 -0.72019
4 0.6500 -1.17366 -0.75675
5 0.7000 -1.17927 -0.78735
6 0.7500 -1.18050 -0.81359
7 0.8000 -1.17856 -0.83656
8 0.8500 -1.17431 -0.85704
9 0.9000 -1.16840 -0.87553
10 0.9500 -1.16130 -0.89242
11 1.0000 -1.15339 -0.90796
12 1.0500 -1.14493 -0.92237
13 1.1000 -1.13614 -0.93583
14 1.1500 -1.12717 -0.94854
15 1.2000 -1.11815 -0.96066
16 1.2500 -1.10917 -0.97245
17 1.3000 -1.10029 -0.98420
18 1.3500 -1.09158 -0.99642
19 1.4000 -1.08307 -1.01002
20 1.4500 -1.07479 -1.02758
21 1.5000 -1.06677 -1.08533
22 1.5500 -1.05901 -1.10857
23 1.6000 -1.05153 -1.11611
24 1.6500 -1.04434 -1.11879
25 1.7000 -1.03742 -1.11882
26 1.7500 -1.03079 -1.11717
27 1.8000 -1.02444 -1.11436
28 1.8500 -1.01837 -1.11075
29 1.9000 -1.01257 -1.10655
30 1.9500 -1.00703 -1.10195
31 2.0000 -1.00174 -1.09705
32 2.0500 -0.99670 -1.09196
33 2.1000 -0.99191 -1.08675
34 2.1500 -0.98734 -1.08148
35 2.2000 -0.98300 -1.07618
36 2.2500 -0.97888 -1.07090
37 2.3000 -0.97495 -1.06566
38 2.3500 -0.97123 -1.06048
39 2.4000 -0.96770 -1.05539
40 2.4500 -0.96434 -1.05039
41 2.5000 -0.96116 -1.04550
42 2.5500 -0.95814 -1.04072
43 2.6000 -0.95528 -1.03606
44 2.6500 -0.95257 -1.03153
45 2.7000 -0.95000 -1.02712
46 2.7500 -0.94757 -1.02284
47 2.8000 -0.94527 -1.01869
48 2.8500 -0.94308 -1.01467
49 2.9000 -0.94102 -1.01077
50 2.9500 -0.93906 -1.00700
51 3.0000 -0.93721 -1.00336
52 3.0500 -0.93546 -0.99983
53 3.1000 -0.93380 -0.99642
54 3.1500 -0.93224 -0.99313
55 3.2000 -0.93075 -0.98995
56 3.2500 -0.92935 -0.98688
57 3.3000 -0.92802 -0.98392
58 3.3500 -0.92676 -0.98106
59 3.4000 -0.92557 -0.97830
60 3.4500 -0.92445 -0.97564
61 3.5000 -0.92338 -0.97307
62 3.5500 -0.92237 -0.97059
63 3.6000 -0.92142 -0.96820
64 3.6500 -0.92051 -0.96590
65 3.7000 -0.91966 -0.96367
66 3.7500 -0.91885 -0.96153
67 3.8000 -0.91808 -0.95946
68 3.8500 -0.91736 -0.95746
69 3.9000 -0.91667 -0.95553
70 3.9500 -0.91602 -0.95368
71 4.0000 -0.91540 -0.95188
---- --------- ----------- -----------
Leave Link 108 at Tue Jan 19 19:33:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-1-1\Scan\UB3LYP TD-FC\CC-pVQZ\H2\EMONINO\19-Jan-2021\
1\\#P B3LYP UHF/cc-pvqz TD=(NStates=15,Singlets) 6D 10F guess=mix pop=
full nosym scan\\h2 molecule\\0,1\H\H,1,R\\R=0.5,s,70,0.05\\Version=ES
64L-G09RevD.01\HF=-1.110104,-1.1419657,-1.162009,-1.1736557,-1.1792657
,-1.1805026,-1.1785606,-1.174311,-1.1683982,-1.1613039,-1.1533909,-1.1
449337,-1.1361414,-1.1271729,-1.11815,-1.1091656,-1.1002905,-1.0915783
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\\@
WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM
THAT IS IN IT -- AND STOP THERE;
LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID.
SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN;
BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE.
-- MARK TWAIN
Job cpu time: 0 days 0 hours 12 minutes 49.0 seconds.
File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 4 Scr= 1
Normal termination of Gaussian 09 at Tue Jan 19 19:33:39 2021.
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