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sfBSE/output/H2/TDDFT/h2_scan_uhf.log

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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-21052.inp" -scrdir="./"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 21053.
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
11-Jan-2021
******************************************
----------------------------------------------------------------------
#P BHandHLYP UHF/cc-pvqz TD=(NStates=10) 6D 10F guess=mix pop=full nos
ym 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=-3,116=2/1,2,8,3;
4/13=-1/1;
5/5=2,38=5/2;
8/6=1,10=1,108=10/1;
9/41=10,42=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=-3,116=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=10/1;
9/41=10,42=1,49=4,70=2/14;
1/60=1/8(-6);
99/9=1/99;
Leave Link 1 at Mon Jan 11 09:36:10 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 Mon Jan 11 09:36:10 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 Mon Jan 11 09:36:10 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 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 Mon Jan 11 09:36:10 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 1.0583544172 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:36:10 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 Mon Jan 11 09:36:11 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:36:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:36:12 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 Mon Jan 11 09:36:12 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=-0.507069765841020
DIIS: error= 9.40D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.507069765841020 IErMin= 1 ErrMin= 9.40D-02
ErrMax= 9.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-01 BMatP= 5.37D-01
IDIUse=3 WtCom= 6.02D-02 WtEn= 9.40D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.211 Goal= None Shift= 0.000
Gap= 0.211 Goal= None Shift= 0.000
GapD= 0.211 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.43D-01 MaxDP=6.33D+00 OVMax= 6.02D-01
Cycle 2 Pass 0 IDiag 1:
E=-0.782901433251780 Delta-E= -0.275831667411 Rises=F Damp=T
DIIS: error= 5.27D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.782901433251780 IErMin= 2 ErrMin= 5.27D-02
ErrMax= 5.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-01 BMatP= 5.37D-01
IDIUse=3 WtCom= 4.73D-01 WtEn= 5.27D-01
Coeff-Com: -0.823D+00 0.182D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.389D+00 0.139D+01
Gap= 0.675 Goal= None Shift= 0.000
Gap= 0.675 Goal= None Shift= 0.000
RMSDP=1.23D-01 MaxDP=3.23D+00 DE=-2.76D-01 OVMax= 8.69D-02
Cycle 3 Pass 0 IDiag 1:
E= -1.09165239635405 Delta-E= -0.308750963102 Rises=F Damp=F
DIIS: error= 2.13D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.09165239635405 IErMin= 3 ErrMin= 2.13D-02
ErrMax= 2.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 1.46D-01
IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01
Coeff-Com: 0.455D+00-0.119D+01 0.173D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.358D+00-0.936D+00 0.158D+01
Gap= 0.669 Goal= None Shift= 0.000
Gap= 0.669 Goal= None Shift= 0.000
RMSDP=2.73D-03 MaxDP=4.56D-02 DE=-3.09D-01 OVMax= 8.90D-02
Cycle 4 Pass 0 IDiag 1:
E= -1.10104142186554 Delta-E= -0.009389025511 Rises=F Damp=F
DIIS: error= 6.18D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.10104142186554 IErMin= 4 ErrMin= 6.18D-03
ErrMax= 6.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-03 BMatP= 1.34D-02
IDIUse=3 WtCom= 9.38D-01 WtEn= 6.18D-02
Coeff-Com: 0.120D-01-0.704D-01 0.244D+00 0.814D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.112D-01-0.660D-01 0.229D+00 0.825D+00
Gap= 0.684 Goal= None Shift= 0.000
Gap= 0.684 Goal= None Shift= 0.000
RMSDP=4.27D-04 MaxDP=1.39D-02 DE=-9.39D-03 OVMax= 1.22D-02
Cycle 5 Pass 0 IDiag 1:
E= -1.10157975725762 Delta-E= -0.000538335392 Rises=F Damp=F
DIIS: error= 3.05D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1.10157975725762 IErMin= 5 ErrMin= 3.05D-03
ErrMax= 3.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.58D-03
IDIUse=3 WtCom= 9.70D-01 WtEn= 3.05D-02
Coeff-Com: -0.218D-02 0.193D-01-0.149D+00-0.445D+00 0.158D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.212D-02 0.187D-01-0.145D+00-0.431D+00 0.156D+01
Gap= 0.683 Goal= None Shift= 0.000
Gap= 0.683 Goal= None Shift= 0.000
RMSDP=1.07D-04 MaxDP=3.62D-03 DE=-5.38D-04 OVMax= 1.00D-02
Cycle 6 Pass 0 IDiag 1:
E= -1.10169678223952 Delta-E= -0.000117024982 Rises=F Damp=F
DIIS: error= 3.34D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1.10169678223952 IErMin= 6 ErrMin= 3.34D-04
ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 1.83D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03
Coeff-Com: 0.985D-03-0.104D-02 0.492D-03 0.679D-01-0.129D+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: 0.982D-03-0.104D-02 0.490D-03 0.676D-01-0.128D+00 0.106D+01
Gap= 0.682 Goal= None Shift= 0.000
Gap= 0.682 Goal= None Shift= 0.000
RMSDP=2.33D-05 MaxDP=7.90D-04 DE=-1.17D-04 OVMax= 5.49D-04
Cycle 7 Pass 0 IDiag 1:
E= -1.10169764308743 Delta-E= -0.000000860848 Rises=F Damp=F
DIIS: error= 2.16D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1.10169764308743 IErMin= 7 ErrMin= 2.16D-05
ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 3.01D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.362D-04 0.689D-04-0.427D-03-0.113D-01 0.279D-01-0.213D+00
Coeff-Com: 0.120D+01
Coeff: -0.362D-04 0.689D-04-0.427D-03-0.113D-01 0.279D-01-0.213D+00
Coeff: 0.120D+01
Gap= 0.682 Goal= None Shift= 0.000
Gap= 0.682 Goal= None Shift= 0.000
RMSDP=3.66D-06 MaxDP=1.21D-04 DE=-8.61D-07 OVMax= 8.42D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -1.10169333530621 Delta-E= 0.000004307781 Rises=F Damp=F
DIIS: error= 1.88D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10169333530621 IErMin= 1 ErrMin= 1.88D-05
ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 1.45D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.682 Goal= None Shift= 0.000
Gap= 0.682 Goal= None Shift= 0.000
RMSDP=3.66D-06 MaxDP=1.21D-04 DE= 4.31D-06 OVMax= 7.94D-06
Cycle 9 Pass 1 IDiag 1:
E= -1.10169333605997 Delta-E= -0.000000000754 Rises=F Damp=F
DIIS: error= 6.09D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10169333605997 IErMin= 2 ErrMin= 6.09D-07
ErrMax= 6.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 1.45D-08
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= 0.682 Goal= None Shift= 0.000
Gap= 0.682 Goal= None Shift= 0.000
RMSDP=1.45D-07 MaxDP=1.99D-06 DE=-7.54D-10 OVMax= 5.70D-07
Cycle 10 Pass 1 IDiag 1:
E= -1.10169333606162 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 2.36D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.10169333606162 IErMin= 3 ErrMin= 2.36D-08
ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-14 BMatP= 1.68D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.216D-03-0.113D-01 0.101D+01
Coeff: -0.216D-03-0.113D-01 0.101D+01
Gap= 0.682 Goal= None Shift= 0.000
Gap= 0.682 Goal= None Shift= 0.000
RMSDP=3.68D-09 MaxDP=6.69D-08 DE=-1.65D-12 OVMax= 4.44D-08
SCF Done: E(UBHandHLYP) = -1.10169333606 A.U. after 10 cycles
NFock= 10 Conv=0.37D-08 -V/T= 1.7534
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.462387282779D+00 PE=-4.342505188712D+00 EE= 7.200701526921D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:36:14 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 0.12753973D+03
**** Warning!!: The largest beta MO coefficient is 0.12753973D+03
Leave Link 801 at Mon Jan 11 09:36:15 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11900712.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
40 initial guesses have been made.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 40 dimension of matrix: 138
Iteration 1 Dimension 40 NMult 0 NNew 40
CISAX will form 40 AO SS matrices at one time.
NMat= 40 NSing= 40 JSym2X= 0.
New state 2 was old state 3
New state 3 was old state 2
New state 5 was old state 8
New state 8 was old state 5
Excitation Energies [eV] at current iteration:
Root 1 : 13.714348032202330
Root 2 : 14.853091418196220
Root 3 : 15.207725221979460
Root 4 : 16.818203066779360
Root 5 : 19.069162175059010
Root 6 : 19.069162175060700
Root 7 : 21.857133386919110
Root 8 : 21.857133386921840
Root 9 : 22.181548878488570
Root 10 : 25.134853086163940
Root 11 : 28.870423162150320
Root 12 : 29.223467569157700
Root 13 : 29.223467569160470
Root 14 : 29.827756077571230
Root 15 : 29.827756077572620
Root 16 : 30.014951204240620
Root 17 : 33.339221051301710
Root 18 : 36.311995323767140
Root 19 : 37.605098887278920
Root 20 : 38.281546200791980
Root 21 : 46.097038443216650
Root 22 : 49.303103262010170
Root 23 : 49.885133915115080
Root 24 : 49.885133915127770
Root 25 : 53.480766223411510
Root 26 : 53.480766223420230
Root 27 : 56.866488795759640
Root 28 : 56.866489219667440
Root 29 : 58.744232861019190
Root 30 : 58.744233142881480
Root 31 : 62.966581190495130
Root 32 : 64.964083533349130
Root 33 : 64.964083533356930
Root 34 : 65.252540045006160
Root 35 : 66.486193132167320
Root 36 : 66.486193132172270
Root 37 : 73.487244838608550
Root 38 : 73.487245725744200
Root 39 : 74.550573212399510
Root 40 : 74.550574925257140
Iteration 2 Dimension 60 NMult 40 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Root 1 not converged, maximum delta is 0.012999672815301
Root 2 not converged, maximum delta is 0.019100365583758
Root 3 not converged, maximum delta is 0.007533565158528
Root 4 not converged, maximum delta is 0.013067007833098
Root 5 not converged, maximum delta is 0.013485340520215
Root 6 not converged, maximum delta is 0.013485340520236
Root 7 not converged, maximum delta is 0.456656548443185
Root 8 not converged, maximum delta is 0.456656548443151
Root 9 not converged, maximum delta is 0.020768253701507
Root 10 not converged, maximum delta is 0.014386634852251
Excitation Energies [eV] at current iteration:
Root 1 : 13.698659405347710 Change is -0.015688626854621
Root 2 : 14.821423905689600 Change is -0.031667512506623
Root 3 : 15.201951956495480 Change is -0.005773265483983
Root 4 : 16.800149657888240 Change is -0.018053408891120
Root 5 : 19.057096058654770 Change is -0.012066116404241
Root 6 : 19.057096058656610 Change is -0.012066116404084
Root 7 : 21.844807691418090 Change is -0.012325695501021
Root 8 : 21.844807691418430 Change is -0.012325695503408
Root 9 : 22.143235431905120 Change is -0.038313446583454
Root 10 : 25.113126145118700 Change is -0.021726941045245
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= 303584 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 0.134759843327846
Root 6 not converged, maximum delta is 0.134759843327858
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.479190248898478
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.479190248898509
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 13.698648622577580 Change is -0.000010782770130
Root 2 : 14.821362912220020 Change is -0.000060993469575
Root 3 : 15.201951316457730 Change is -0.000000640037749
Root 4 : 16.800107646676530 Change is -0.000042011211719
Root 5 : 19.057078896056440 Change is -0.000017162598335
Root 6 : 19.057078896058060 Change is -0.000017162598553
Root 7 : 21.844786394591220 Change is -0.000021296827209
Root 8 : 21.844786394593910 Change is -0.000021296824179
Root 9 : 22.143194300928640 Change is -0.000041130976482
Root 10 : 25.113120986742100 Change is -0.000005158376594
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 not converged, maximum delta is 0.280920058960322
Root 6 not converged, maximum delta is 0.280920058960364
Root 7 not converged, maximum delta is 0.046275398572970
Root 8 not converged, maximum delta is 0.046275398572963
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 13.698648622577540 Change is -0.000000000000039
Root 2 : 14.821362912219580 Change is -0.000000000000444
Root 3 : 15.201951316457040 Change is -0.000000000000692
Root 4 : 16.800107646676660 Change is 0.000000000000133
Root 5 : 19.057078895634850 Change is -0.000000000421587
Root 6 : 19.057078895635170 Change is -0.000000000422892
Root 7 : 21.844786394591260 Change is 0.000000000000042
Root 8 : 21.844786394594000 Change is 0.000000000000085
Root 9 : 22.143194300928220 Change is -0.000000000000417
Root 10 : 25.113120986741260 Change is -0.000000000000846
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=-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= 1.002 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= 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= 0.000 S2= 0.000
ExtSpn: IState= 4 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= 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= 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= 1.001 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=-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=-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= 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 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.8973 0.8052 0.2999
4 0.0000 0.0000 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 0.7793 0.6747 0.0000 1.0625 0.5687
8 0.6747 -0.7793 0.0000 1.0625 0.5687
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.6692 0.4478 0.2755
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 -0.4986 0.2486 0.2967
4 0.0000 0.0000 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 -0.5838 -0.5055 0.0000 0.5964 0.4953
8 -0.5055 0.5838 0.0000 0.5964 0.4953
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.6202 0.3847 0.2779
Ground to excited state transition 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 0.2388 -0.2758 0.0000
8 -0.2758 -0.2388 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.4711 0.0000 0.0000 0.0000
4 -0.6452 -0.6452 -0.5919 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 -0.2758 -0.2388
8 0.0000 0.0000 0.0000 0.0000 -0.2388 0.2758
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.5860 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 -131.6058 131.6058 0.0000 0.0000
8 131.6058 -131.6058 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.4474 0.4474 0.2983
4 0.0000 0.0000 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 -0.4550 -0.3411 0.0000 0.7960 0.5307
8 -0.3411 -0.4550 0.0000 0.7960 0.5307
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.4150 0.4150 0.2767
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 13.6986 eV 90.51 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.68194
1A -> 6A -0.18516
1B -> 2B 0.68194
1B -> 6B 0.18516
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.598277240327
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 14.8214 eV 83.65 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70175
1B -> 3B 0.70175
Excited state symmetry could not be determined.
Excited State 3: 1.000-?Sym 15.2020 eV 81.56 nm f=0.2999 <S**2>=0.000
1A -> 2A 0.70719
1B -> 2B 0.70719
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 16.8001 eV 73.80 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70756
1B -> 3B 0.70756
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 19.0571 eV 65.06 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.67046
1A -> 5A 0.21884
1B -> 4B 0.54495
1B -> 5B -0.44771
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 19.0571 eV 65.06 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.21884
1A -> 5A 0.67046
1B -> 4B -0.44771
1B -> 5B -0.54495
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 21.8448 eV 56.76 nm f=0.5687 <S**2>=0.000
1A -> 4A 0.17769
1A -> 5A 0.68491
1B -> 5B 0.70263
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 21.8448 eV 56.76 nm f=0.5687 <S**2>=0.000
1A -> 4A -0.68491
1A -> 5A 0.17769
1B -> 4B 0.70263
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 22.1432 eV 55.99 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.18797
1A -> 6A 0.67565
1B -> 2B 0.18797
1B -> 6B -0.67565
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 25.1131 eV 49.37 nm f=0.2755 <S**2>=0.000
1A -> 6A 0.70768
1B -> 6B 0.70768
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:36:25 2021, MaxMem= 33554432 cpu: 9.7
(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 -- -0.57174
Alpha virt. eigenvalues -- 0.11038 0.14317 0.38140 0.38140 0.47370
Alpha virt. eigenvalues -- 0.69504 0.70222 0.70222 0.89500 0.99280
Alpha virt. eigenvalues -- 1.39592 1.57524 1.57524 1.84954 1.84954
Alpha virt. eigenvalues -- 2.02019 2.08933 2.08933 2.42333 2.42333
Alpha virt. eigenvalues -- 2.47988 2.47988 2.65543 2.67627 3.12851
Alpha virt. eigenvalues -- 3.62655 3.70433 3.70433 4.00543 4.00543
Alpha virt. eigenvalues -- 4.92944 5.45547 5.56837 5.56837 5.59786
Alpha virt. eigenvalues -- 5.59786 6.68025 6.68025 6.68204 6.68204
Alpha virt. eigenvalues -- 6.77441 6.92303 6.92303 6.98548 6.98548
Alpha virt. eigenvalues -- 7.05982 7.26688 7.26688 7.65506 7.65507
Alpha virt. eigenvalues -- 8.62963 8.72966 8.91500 8.91500 9.42640
Alpha virt. eigenvalues -- 9.91369 9.91369 10.51675 10.51675 11.05811
Alpha virt. eigenvalues -- 11.12910 11.12912 13.33630 13.56511 14.94192
Alpha virt. eigenvalues -- 14.94192 18.08758 27.19576 34.03297
Beta occ. eigenvalues -- -0.57174
Beta virt. eigenvalues -- 0.11038 0.14317 0.38140 0.38140 0.47370
Beta virt. eigenvalues -- 0.69504 0.70222 0.70222 0.89500 0.99280
Beta virt. eigenvalues -- 1.39592 1.57524 1.57524 1.84954 1.84954
Beta virt. eigenvalues -- 2.02019 2.08933 2.08933 2.42333 2.42333
Beta virt. eigenvalues -- 2.47988 2.47988 2.65543 2.67627 3.12851
Beta virt. eigenvalues -- 3.62655 3.70433 3.70433 4.00543 4.00543
Beta virt. eigenvalues -- 4.92944 5.45547 5.56837 5.56837 5.59786
Beta virt. eigenvalues -- 5.59786 6.68025 6.68025 6.68204 6.68204
Beta virt. eigenvalues -- 6.77441 6.92303 6.92303 6.98548 6.98548
Beta virt. eigenvalues -- 7.05982 7.26688 7.26688 7.65506 7.65507
Beta virt. eigenvalues -- 8.62963 8.72966 8.91500 8.91500 9.42640
Beta virt. eigenvalues -- 9.91369 9.91369 10.51675 10.51675 11.05811
Beta virt. eigenvalues -- 11.12910 11.12912 13.33630 13.56511 14.94192
Beta virt. eigenvalues -- 14.94192 18.08758 27.19576 34.03297
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
O V V V V
Eigenvalues -- -0.57174 0.11038 0.14317 0.38140 0.38140
1 1 H 1S 0.09277 0.02366 0.01204 0.00000 0.00000
2 2S 0.20682 -0.23936 0.04586 0.00000 0.00000
3 3S 0.23356 -3.51537 1.27101 0.00000 0.00000
4 4S 0.06929 4.24799 -1.03334 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.18662 -0.37687
6 5PY 0.00000 0.00000 0.00000 -0.37687 -0.18662
7 5PZ 0.01362 -0.04545 -0.03509 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.66839 1.34980
9 6PY 0.00000 0.00000 0.00000 1.34980 0.66839
10 6PZ -0.01376 -0.10810 0.08814 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.34737 -0.70151
12 7PY 0.00000 0.00000 0.00000 -0.70151 -0.34737
13 7PZ 0.00728 -0.71012 -0.14610 0.00000 0.00000
14 8XX 0.00071 0.01691 -0.01763 0.00000 0.00000
15 8YY 0.00071 0.01691 -0.01763 0.00000 0.00000
16 8ZZ 0.00361 -0.00850 -0.04401 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 -0.00041 0.00083
19 8YZ 0.00000 0.00000 0.00000 0.00083 0.00041
20 9XX 0.00168 0.11650 -0.15318 0.00000 0.00000
21 9YY 0.00168 0.11650 -0.15318 0.00000 0.00000
22 9ZZ -0.00658 0.03319 -0.27322 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00559 -0.01130
25 9YZ 0.00000 0.00000 0.00000 -0.01130 -0.00559
26 10XXX 0.00000 0.00000 0.00000 0.27356 -0.55246
27 10YYY 0.00000 0.00000 0.00000 -0.55246 -0.27356
28 10ZZZ 0.00726 -0.02911 -0.09845 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 0.12234 -0.24707
30 10XXY 0.00000 0.00000 0.00000 -0.24707 -0.12234
31 10XXZ 0.00334 -0.00191 -0.02361 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.12477 -0.25196
33 10YZZ 0.00000 0.00000 0.00000 -0.25196 -0.12477
34 10YYZ 0.00334 -0.00191 -0.02361 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.09277 -0.02366 0.01204 0.00000 0.00000
37 2S 0.20682 0.23936 0.04586 0.00000 0.00000
38 3S 0.23356 3.51537 1.27101 0.00000 0.00000
39 4S 0.06929 -4.24799 -1.03334 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 0.18662 -0.37687
41 5PY 0.00000 0.00000 0.00000 -0.37687 -0.18662
42 5PZ -0.01362 -0.04545 0.03509 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 -0.66839 1.34980
44 6PY 0.00000 0.00000 0.00000 1.34980 0.66839
45 6PZ 0.01376 -0.10810 -0.08814 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.34737 -0.70151
47 7PY 0.00000 0.00000 0.00000 -0.70151 -0.34737
48 7PZ -0.00728 -0.71012 0.14610 0.00000 0.00000
49 8XX 0.00071 -0.01691 -0.01763 0.00000 0.00000
50 8YY 0.00071 -0.01691 -0.01763 0.00000 0.00000
51 8ZZ 0.00361 0.00850 -0.04401 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00041 -0.00083
54 8YZ 0.00000 0.00000 0.00000 -0.00083 -0.00041
55 9XX 0.00168 -0.11650 -0.15318 0.00000 0.00000
56 9YY 0.00168 -0.11650 -0.15318 0.00000 0.00000
57 9ZZ -0.00658 -0.03319 -0.27322 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.00559 0.01130
60 9YZ 0.00000 0.00000 0.00000 0.01130 0.00559
61 10XXX 0.00000 0.00000 0.00000 0.27356 -0.55246
62 10YYY 0.00000 0.00000 0.00000 -0.55246 -0.27356
63 10ZZZ -0.00726 -0.02911 0.09845 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.12234 -0.24707
65 10XXY 0.00000 0.00000 0.00000 -0.24707 -0.12234
66 10XXZ -0.00334 -0.00191 0.02361 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.12477 -0.25196
68 10YZZ 0.00000 0.00000 0.00000 -0.25196 -0.12477
69 10YYZ -0.00334 -0.00191 0.02361 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 -- 0.47370 0.69504 0.70222 0.70222 0.89500
1 1 H 1S 0.00277 0.02965 0.00000 0.00000 -0.15648
2 2S 1.68960 -0.51295 0.00000 0.00000 -0.93867
3 3S 15.04228 -1.30628 0.00000 0.00000 3.02961
4 4S -4.80190 0.59683 0.00000 0.00000 -0.77307
5 5PX 0.00000 0.00000 -0.22021 0.31325 0.00000
6 5PY 0.00000 0.00000 0.31325 0.22021 0.00000
7 5PZ 0.06469 0.27647 0.00000 0.00000 -0.01702
8 6PX 0.00000 0.00000 0.20480 -0.29133 0.00000
9 6PY 0.00000 0.00000 -0.29133 -0.20480 0.00000
10 6PZ 0.82316 -0.75655 0.00000 0.00000 -0.11148
11 7PX 0.00000 0.00000 -1.83938 2.61656 0.00000
12 7PY 0.00000 0.00000 2.61656 1.83938 0.00000
13 7PZ 2.74532 2.40050 0.00000 0.00000 0.81795
14 8XX -0.05906 0.02249 0.00000 0.00000 -0.04935
15 8YY -0.05906 0.02249 0.00000 0.00000 -0.04935
16 8ZZ 0.03720 0.05095 0.00000 0.00000 -0.15435
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 -0.03716 0.05286 0.00000
19 8YZ 0.00000 0.00000 0.05286 0.03716 0.00000
20 9XX -0.37067 0.00385 0.00000 0.00000 -0.68534
21 9YY -0.37067 0.00385 0.00000 0.00000 -0.68534
22 9ZZ 0.00641 0.73717 0.00000 0.00000 -0.75586
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
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25 9YZ 0.00000 0.00000 0.57545 0.40453 0.00000
26 10XXX 0.00000 0.00000 -0.26976 0.38373 0.00000
27 10YYY 0.00000 0.00000 0.38373 0.26976 0.00000
28 10ZZZ -0.00885 0.50267 0.00000 0.00000 -0.12350
29 10XYY 0.00000 0.00000 -0.12064 0.17161 0.00000
30 10XXY 0.00000 0.00000 0.17161 0.12064 0.00000
31 10XXZ -0.04447 0.16786 0.00000 0.00000 -0.00091
32 10XZZ 0.00000 0.00000 -0.18184 0.25868 0.00000
33 10YZZ 0.00000 0.00000 0.25868 0.18184 0.00000
34 10YYZ -0.04447 0.16786 0.00000 0.00000 -0.00091
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.00277 0.02965 0.00000 0.00000 -0.15648
37 2S -1.68960 -0.51295 0.00000 0.00000 -0.93867
38 3S -15.04228 -1.30628 0.00000 0.00000 3.02961
39 4S 4.80190 0.59683 0.00000 0.00000 -0.77307
40 5PX 0.00000 0.00000 0.22021 -0.31325 0.00000
41 5PY 0.00000 0.00000 -0.31325 -0.22021 0.00000
42 5PZ 0.06469 -0.27647 0.00000 0.00000 0.01702
43 6PX 0.00000 0.00000 -0.20480 0.29133 0.00000
44 6PY 0.00000 0.00000 0.29133 0.20480 0.00000
45 6PZ 0.82316 0.75655 0.00000 0.00000 0.11148
46 7PX 0.00000 0.00000 1.83938 -2.61656 0.00000
47 7PY 0.00000 0.00000 -2.61656 -1.83938 0.00000
48 7PZ 2.74532 -2.40050 0.00000 0.00000 -0.81795
49 8XX 0.05906 0.02249 0.00000 0.00000 -0.04935
50 8YY 0.05906 0.02249 0.00000 0.00000 -0.04935
51 8ZZ -0.03720 0.05095 0.00000 0.00000 -0.15435
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.03716 0.05286 0.00000
54 8YZ 0.00000 0.00000 0.05286 0.03716 0.00000
55 9XX 0.37067 0.00385 0.00000 0.00000 -0.68534
56 9YY 0.37067 0.00385 0.00000 0.00000 -0.68534
57 9ZZ -0.00641 0.73717 0.00000 0.00000 -0.75586
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 -0.40453 0.57545 0.00000
60 9YZ 0.00000 0.00000 0.57545 0.40453 0.00000
61 10XXX 0.00000 0.00000 0.26976 -0.38373 0.00000
62 10YYY 0.00000 0.00000 -0.38373 -0.26976 0.00000
63 10ZZZ -0.00885 -0.50267 0.00000 0.00000 0.12350
64 10XYY 0.00000 0.00000 0.12064 -0.17161 0.00000
65 10XXY 0.00000 0.00000 -0.17161 -0.12064 0.00000
66 10XXZ -0.04447 -0.16786 0.00000 0.00000 0.00091
67 10XZZ 0.00000 0.00000 0.18184 -0.25868 0.00000
68 10YZZ 0.00000 0.00000 -0.25868 -0.18184 0.00000
69 10YYZ -0.04447 -0.16786 0.00000 0.00000 0.00091
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.99280 1.39592 1.57524 1.57524 1.84954
1 1 H 1S -0.02799 0.14420 0.00000 0.00000 0.00000
2 2S 16.16599 8.04227 0.00000 0.00000 0.00000
3 3S 75.22331 17.47169 0.00000 0.00000 0.00000
4 4S -2.90479 2.40622 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.79982 -0.95747 0.00000
6 5PY 0.00000 0.00000 -0.95747 0.79982 0.00000
7 5PZ 0.10496 -0.16620 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 3.09309 3.70274 0.00000
9 6PY 0.00000 0.00000 3.70274 -3.09309 0.00000
10 6PZ 5.68015 1.71762 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.57684 -0.69054 0.00000
12 7PY 0.00000 0.00000 -0.69054 0.57684 0.00000
13 7PZ 20.86412 7.08638 0.00000 0.00000 0.00000
14 8XX -0.08999 0.10133 0.00000 0.00000 -0.07365
15 8YY -0.08999 0.10133 0.00000 0.00000 0.07365
16 8ZZ 0.15419 -0.01392 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00396 0.00474 0.00000
19 8YZ 0.00000 0.00000 0.00474 -0.00396 0.00000
20 9XX 0.55982 1.59651 0.00000 0.00000 0.50351
21 9YY 0.55982 1.59651 0.00000 0.00000 -0.50351
22 9ZZ 3.09512 2.36431 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 -0.02717 -0.03253 0.00000
25 9YZ 0.00000 0.00000 -0.03253 0.02717 0.00000
26 10XXX 0.00000 0.00000 -1.20892 -1.44720 0.00000
27 10YYY 0.00000 0.00000 -1.44720 1.20892 0.00000
28 10ZZZ 0.02943 0.04631 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.54065 -0.64721 0.00000
30 10XXY 0.00000 0.00000 -0.64721 0.54065 0.00000
31 10XXZ -0.05881 0.08682 0.00000 0.00000 -0.01323
32 10XZZ 0.00000 0.00000 -0.55752 -0.66740 0.00000
33 10YZZ 0.00000 0.00000 -0.66740 0.55752 0.00000
34 10YYZ -0.05881 0.08682 0.00000 0.00000 0.01323
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.02799 -0.14420 0.00000 0.00000 0.00000
37 2S -16.16599 -8.04227 0.00000 0.00000 0.00000
38 3S -75.22331 -17.47169 0.00000 0.00000 0.00000
39 4S 2.90479 -2.40622 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -0.79982 -0.95747 0.00000
41 5PY 0.00000 0.00000 -0.95747 0.79982 0.00000
42 5PZ 0.10496 -0.16620 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 3.09309 3.70274 0.00000
44 6PY 0.00000 0.00000 3.70274 -3.09309 0.00000
45 6PZ 5.68015 1.71762 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -0.57684 -0.69054 0.00000
47 7PY 0.00000 0.00000 -0.69054 0.57684 0.00000
48 7PZ 20.86412 7.08638 0.00000 0.00000 0.00000
49 8XX 0.08999 -0.10133 0.00000 0.00000 -0.07365
50 8YY 0.08999 -0.10133 0.00000 0.00000 0.07365
51 8ZZ -0.15419 0.01392 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.00396 -0.00474 0.00000
54 8YZ 0.00000 0.00000 -0.00474 0.00396 0.00000
55 9XX -0.55982 -1.59651 0.00000 0.00000 0.50351
56 9YY -0.55982 -1.59651 0.00000 0.00000 -0.50351
57 9ZZ -3.09512 -2.36431 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.02717 0.03253 0.00000
60 9YZ 0.00000 0.00000 0.03253 -0.02717 0.00000
61 10XXX 0.00000 0.00000 -1.20892 -1.44720 0.00000
62 10YYY 0.00000 0.00000 -1.44720 1.20892 0.00000
63 10ZZZ 0.02943 0.04631 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.54065 -0.64721 0.00000
65 10XXY 0.00000 0.00000 -0.64721 0.54065 0.00000
66 10XXZ -0.05881 0.08682 0.00000 0.00000 0.01323
67 10XZZ 0.00000 0.00000 -0.55752 -0.66740 0.00000
68 10YZZ 0.00000 0.00000 -0.66740 0.55752 0.00000
69 10YYZ -0.05881 0.08682 0.00000 0.00000 -0.01323
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 1.84954 2.02019 2.08933 2.08933 2.42333
1 1 H 1S 0.00000 0.00181 0.00000 0.00000 0.00000
2 2S 0.00000 -2.18529 0.00000 0.00000 0.00000
3 3S 0.00000 -1.78360 0.00000 0.00000 0.00000
4 4S 0.00000 0.46493 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.06412 0.35902 0.00000
6 5PY 0.00000 0.00000 0.35902 0.06412 0.00000
7 5PZ 0.00000 0.22178 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.45237 2.53284 0.00000
9 6PY 0.00000 0.00000 2.53284 0.45237 0.00000
10 6PZ 0.00000 -0.10423 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.58537 3.27754 0.00000
12 7PY 0.00000 0.00000 3.27754 0.58537 0.00000
13 7PZ 0.00000 2.42903 0.00000 0.00000 0.00000
14 8XX 0.00000 0.08345 0.00000 0.00000 0.00000
15 8YY 0.00000 0.08345 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.20816 0.00000 0.00000 0.00000
17 8XY -0.08504 0.00000 0.00000 0.00000 0.02027
18 8XZ 0.00000 0.00000 -0.04561 0.25535 0.00000
19 8YZ 0.00000 0.00000 0.25535 0.04561 0.00000
20 9XX 0.00000 0.14026 0.00000 0.00000 0.00000
21 9YY 0.00000 0.14026 0.00000 0.00000 0.00000
22 9ZZ 0.00000 2.84763 0.00000 0.00000 0.00000
23 9XY 0.58141 0.00000 0.00000 0.00000 1.80007
24 9XZ 0.00000 0.00000 -0.48366 2.70805 0.00000
25 9YZ 0.00000 0.00000 2.70805 0.48366 0.00000
26 10XXX 0.00000 0.00000 -0.04908 0.27482 0.00000
27 10YYY 0.00000 0.00000 0.27482 0.04908 0.00000
28 10ZZZ 0.00000 0.76158 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.02195 0.12290 0.00000
30 10XXY 0.00000 0.00000 0.12290 0.02195 0.00000
31 10XXZ 0.00000 0.14633 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -0.08876 0.49700 0.00000
33 10YZZ 0.00000 0.00000 0.49700 0.08876 0.00000
34 10YYZ 0.00000 0.14633 0.00000 0.00000 0.00000
35 10XYZ -0.01528 0.00000 0.00000 0.00000 0.30737
36 2 H 1S 0.00000 0.00181 0.00000 0.00000 0.00000
37 2S 0.00000 -2.18529 0.00000 0.00000 0.00000
38 3S 0.00000 -1.78360 0.00000 0.00000 0.00000
39 4S 0.00000 0.46493 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.06412 -0.35902 0.00000
41 5PY 0.00000 0.00000 -0.35902 -0.06412 0.00000
42 5PZ 0.00000 -0.22178 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 0.45237 -2.53284 0.00000
44 6PY 0.00000 0.00000 -2.53284 -0.45237 0.00000
45 6PZ 0.00000 0.10423 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.58537 -3.27754 0.00000
47 7PY 0.00000 0.00000 -3.27754 -0.58537 0.00000
48 7PZ 0.00000 -2.42903 0.00000 0.00000 0.00000
49 8XX 0.00000 0.08345 0.00000 0.00000 0.00000
50 8YY 0.00000 0.08345 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.20816 0.00000 0.00000 0.00000
52 8XY -0.08504 0.00000 0.00000 0.00000 -0.02027
53 8XZ 0.00000 0.00000 -0.04561 0.25535 0.00000
54 8YZ 0.00000 0.00000 0.25535 0.04561 0.00000
55 9XX 0.00000 0.14026 0.00000 0.00000 0.00000
56 9YY 0.00000 0.14026 0.00000 0.00000 0.00000
57 9ZZ 0.00000 2.84763 0.00000 0.00000 0.00000
58 9XY 0.58141 0.00000 0.00000 0.00000 -1.80007
59 9XZ 0.00000 0.00000 -0.48366 2.70805 0.00000
60 9YZ 0.00000 0.00000 2.70805 0.48366 0.00000
61 10XXX 0.00000 0.00000 0.04908 -0.27482 0.00000
62 10YYY 0.00000 0.00000 -0.27482 -0.04908 0.00000
63 10ZZZ 0.00000 -0.76158 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.02195 -0.12290 0.00000
65 10XXY 0.00000 0.00000 -0.12290 -0.02195 0.00000
66 10XXZ 0.00000 -0.14633 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.08876 -0.49700 0.00000
68 10YZZ 0.00000 0.00000 -0.49700 -0.08876 0.00000
69 10YYZ 0.00000 -0.14633 0.00000 0.00000 0.00000
70 10XYZ 0.01528 0.00000 0.00000 0.00000 0.30737
21 22 23 24 25
V V V V V
Eigenvalues -- 2.42333 2.47988 2.47988 2.65543 2.67627
1 1 H 1S 0.00000 0.00000 0.00000 -0.05642 -0.09676
2 2S 0.00000 0.00000 0.00000 41.54944 -0.35347
3 3S 0.00000 0.00000 0.00000 61.38849 3.02926
4 4S 0.00000 0.00000 0.00000 -1.45496 -0.47005
5 5PX 0.00000 -0.08011 -0.08963 0.00000 0.00000
6 5PY 0.00000 -0.08963 0.08011 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.13872 -0.16596
8 6PX 0.00000 -0.27527 -0.30798 0.00000 0.00000
9 6PY 0.00000 -0.30798 0.27527 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 17.14131 0.59240
11 7PX 0.00000 0.11382 0.12734 0.00000 0.00000
12 7PY 0.00000 0.12734 -0.11382 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 18.20869 1.01708
14 8XX 0.01755 0.00000 0.00000 -0.33807 -0.09832
15 8YY -0.01755 0.00000 0.00000 -0.33807 -0.09832
16 8ZZ 0.00000 0.00000 0.00000 0.50632 -0.28762
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.06652 -0.07442 0.00000 0.00000
19 8YZ 0.00000 -0.07442 0.06652 0.00000 0.00000
20 9XX 1.55891 0.00000 0.00000 -0.19650 -1.43162
21 9YY -1.55891 0.00000 0.00000 -0.19650 -1.43162
22 9ZZ 0.00000 0.00000 0.00000 7.10484 -0.54872
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.87424 0.97812 0.00000 0.00000
25 9YZ 0.00000 0.97812 -0.87424 0.00000 0.00000
26 10XXX 0.00000 -0.13522 -0.15129 0.00000 0.00000
27 10YYY 0.00000 -0.15129 0.13522 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 -0.39238 -0.39548
29 10XYY 0.00000 -0.06047 -0.06766 0.00000 0.00000
30 10XXY 0.00000 -0.06766 0.06047 0.00000 0.00000
31 10XXZ 0.26619 0.00000 0.00000 -0.42444 -0.09975
32 10XZZ 0.00000 0.13717 0.15347 0.00000 0.00000
33 10YZZ 0.00000 0.15347 -0.13717 0.00000 0.00000
34 10YYZ -0.26619 0.00000 0.00000 -0.42444 -0.09975
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00000 0.05642 -0.09676
37 2S 0.00000 0.00000 0.00000 -41.54944 -0.35347
38 3S 0.00000 0.00000 0.00000 -61.38849 3.02927
39 4S 0.00000 0.00000 0.00000 1.45496 -0.47005
40 5PX 0.00000 -0.08011 -0.08963 0.00000 0.00000
41 5PY 0.00000 -0.08963 0.08011 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.13872 0.16596
43 6PX 0.00000 -0.27527 -0.30798 0.00000 0.00000
44 6PY 0.00000 -0.30798 0.27527 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 17.14131 -0.59241
46 7PX 0.00000 0.11382 0.12734 0.00000 0.00000
47 7PY 0.00000 0.12734 -0.11382 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 18.20869 -1.01709
49 8XX -0.01755 0.00000 0.00000 0.33807 -0.09832
50 8YY 0.01755 0.00000 0.00000 0.33807 -0.09832
51 8ZZ 0.00000 0.00000 0.00000 -0.50632 -0.28762
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.06652 0.07442 0.00000 0.00000
54 8YZ 0.00000 0.07442 -0.06652 0.00000 0.00000
55 9XX -1.55891 0.00000 0.00000 0.19650 -1.43162
56 9YY 1.55891 0.00000 0.00000 0.19650 -1.43162
57 9ZZ 0.00000 0.00000 0.00000 -7.10484 -0.54872
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 -0.87424 -0.97812 0.00000 0.00000
60 9YZ 0.00000 -0.97812 0.87424 0.00000 0.00000
61 10XXX 0.00000 -0.13522 -0.15129 0.00000 0.00000
62 10YYY 0.00000 -0.15129 0.13522 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 -0.39238 0.39548
64 10XYY 0.00000 -0.06047 -0.06766 0.00000 0.00000
65 10XXY 0.00000 -0.06766 0.06047 0.00000 0.00000
66 10XXZ 0.26619 0.00000 0.00000 -0.42444 0.09975
67 10XZZ 0.00000 0.13717 0.15347 0.00000 0.00000
68 10YZZ 0.00000 0.15347 -0.13717 0.00000 0.00000
69 10YYZ -0.26619 0.00000 0.00000 -0.42444 0.09975
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 3.12851 3.62655 3.70433 3.70433 4.00543
1 1 H 1S 0.02293 0.04724 0.00000 0.00000 0.00000
2 2S 8.27937 -8.47891 0.00000 0.00000 0.00000
3 3S 7.63196 -0.65194 0.00000 0.00000 0.00000
4 4S 1.89067 0.16254 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -2.11972 -2.70368 -2.39623
6 5PY 0.00000 0.00000 -2.70368 2.11972 0.28146
7 5PZ -0.12818 -4.01879 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 14.94688 19.06459 7.41390
9 6PY 0.00000 0.00000 19.06459 -14.94688 -0.87084
10 6PZ 2.17626 18.30228 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 1.32851 1.69450 -0.71403
12 7PY 0.00000 0.00000 1.69450 -1.32851 0.08387
13 7PZ 4.39161 1.95605 0.00000 0.00000 0.00000
14 8XX 0.21740 0.18313 0.00000 0.00000 0.00000
15 8YY 0.21740 0.18313 0.00000 0.00000 0.00000
16 8ZZ -0.02928 0.57726 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.50361 0.64235 -0.01361
19 8YZ 0.00000 0.00000 0.64235 -0.50361 0.00160
20 9XX 2.31580 -0.41128 0.00000 0.00000 0.00000
21 9YY 2.31580 -0.41128 0.00000 0.00000 0.00000
22 9ZZ 3.44776 7.38820 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 3.86214 4.92612 0.07247
25 9YZ 0.00000 0.00000 4.92612 -3.86214 -0.00851
26 10XXX 0.00000 0.00000 -3.42946 -4.37424 -3.60480
27 10YYY 0.00000 0.00000 -4.37424 3.42946 0.42342
28 10ZZZ 0.30747 -4.55120 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -1.53370 -1.95622 -1.61212
30 10XXY 0.00000 0.00000 -1.95622 1.53370 0.18936
31 10XXZ 0.29792 -2.50132 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -0.96357 -1.22902 -1.59966
33 10YZZ 0.00000 0.00000 -1.22902 0.96357 0.18790
34 10YYZ 0.29792 -2.50132 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.02293 0.04724 0.00000 0.00000 0.00000
37 2S -8.27937 -8.47891 0.00000 0.00000 0.00000
38 3S -7.63196 -0.65194 0.00000 0.00000 0.00000
39 4S -1.89067 0.16255 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 2.11972 2.70368 -2.39623
41 5PY 0.00000 0.00000 2.70368 -2.11972 0.28146
42 5PZ -0.12818 4.01879 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -14.94688 -19.06459 7.41390
44 6PY 0.00000 0.00000 -19.06459 14.94688 -0.87084
45 6PZ 2.17626 -18.30228 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -1.32851 -1.69450 -0.71403
47 7PY 0.00000 0.00000 -1.69450 1.32851 0.08387
48 7PZ 4.39161 -1.95605 0.00000 0.00000 0.00000
49 8XX -0.21740 0.18313 0.00000 0.00000 0.00000
50 8YY -0.21740 0.18313 0.00000 0.00000 0.00000
51 8ZZ 0.02928 0.57726 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.50361 0.64235 0.01361
54 8YZ 0.00000 0.00000 0.64235 -0.50361 -0.00160
55 9XX -2.31580 -0.41128 0.00000 0.00000 0.00000
56 9YY -2.31580 -0.41128 0.00000 0.00000 0.00000
57 9ZZ -3.44776 7.38820 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 3.86214 4.92612 -0.07247
60 9YZ 0.00000 0.00000 4.92612 -3.86214 0.00851
61 10XXX 0.00000 0.00000 3.42946 4.37424 -3.60480
62 10YYY 0.00000 0.00000 4.37424 -3.42946 0.42342
63 10ZZZ 0.30747 4.55120 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 1.53370 1.95622 -1.61212
65 10XXY 0.00000 0.00000 1.95622 -1.53370 0.18936
66 10XXZ 0.29792 2.50132 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.96357 1.22902 -1.59966
68 10YZZ 0.00000 0.00000 1.22902 -0.96357 0.18790
69 10YYZ 0.29792 2.50132 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 4.00543 4.92944 5.45547 5.56837 5.56837
1 1 H 1S 0.00000 -0.13489 0.00355 0.00000 0.00000
2 2S 0.00000 -3.49998 75.20274 0.00000 0.00000
3 3S 0.00000 1.47141 42.95804 0.00000 0.00000
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52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 5.59786 5.59786 6.68025 6.68025 6.68204
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6 5PY -3.36862 -6.03583 0.00000 0.00000 0.00000
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51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.10861 0.00000 0.00000
53 8XZ 0.41373 -0.23090 0.00000 0.00000 0.00000
54 8YZ 0.23090 0.41373 0.00000 0.00000 0.00000
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57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 -0.15598 0.00000 0.00000
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60 9YZ 1.64004 2.93860 0.00000 0.00000 0.00000
61 10XXX 8.79598 -4.90906 0.00000 0.00000 0.00000
62 10YYY 4.90906 8.79598 0.00000 0.00000 0.00000
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64 10XYY 3.93368 -2.19540 0.00000 0.00000 0.00000
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66 10XXZ 0.00000 0.00000 0.00000 -0.55598 1.24123
67 10XZZ 3.72955 -2.08147 0.00000 0.00000 0.00000
68 10YZZ 2.08147 3.72955 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00000 0.55598 -1.24123
70 10XYZ 0.00000 0.00000 -0.64199 0.00000 0.00000
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V V V V V
Eigenvalues -- 6.68204 6.77441 6.92303 6.92303 6.98548
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2 2S 0.00000 24.47658 0.00000 0.00000 0.00000
3 3S 0.00000 15.15902 0.00000 0.00000 0.00000
4 4S 0.00000 -1.39699 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00001 0.00000 -0.60748
6 5PY 0.00000 0.00000 0.00000 0.00001 0.30237
7 5PZ 0.00000 0.24429 0.00000 0.00000 0.00000
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17 8XY 0.21846 0.00000 0.00000 0.00000 0.00000
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23 9XY 1.62654 0.00000 0.00000 0.00000 0.00000
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26 10XXX 0.00000 0.00000 -0.73813 0.35867 -0.85256
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28 10ZZZ 0.00000 -1.49067 0.00000 0.00000 0.00000
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52 8XY -0.21846 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.36405
54 8YZ 0.00000 0.00000 0.00000 0.00000 -0.18120
55 9XX 0.00000 1.73277 0.00000 0.00000 0.00000
56 9YY 0.00000 1.73277 0.00000 0.00000 0.00000
57 9ZZ 0.00000 -1.63959 0.00000 0.00000 0.00000
58 9XY -1.62654 0.00000 0.00000 0.00000 0.00000
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60 9YZ 0.00000 0.00000 0.00000 0.00000 0.56296
61 10XXX 0.00000 0.00000 0.73813 -0.35867 -0.85256
62 10YYY 0.00000 0.00000 0.35867 0.73813 0.42436
63 10ZZZ 0.00000 -1.49067 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.99033 0.48122 -0.38128
65 10XXY 0.00000 0.00000 -0.48122 -0.99033 0.18978
66 10XXZ 0.00000 -1.73783 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 -0.00001 0.00000 1.14007
68 10YZZ 0.00000 0.00000 0.00000 -0.00001 -0.56746
69 10YYZ 0.00000 -1.73783 0.00000 0.00000 0.00000
70 10XYZ 1.43325 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 6.98548 7.05982 7.26688 7.26688 7.65506
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2 2S 0.00000 -7.72603 0.00000 0.00000 0.00000
3 3S 0.00000 -1.81584 0.00000 0.00000 0.00000
4 4S 0.00000 0.29443 0.00000 0.00000 0.00000
5 5PX -0.30237 0.00000 -1.93512 1.62539 0.00000
6 5PY -0.60748 0.00000 -1.62539 -1.93512 0.00000
7 5PZ 0.00000 -3.21262 0.00000 0.00000 0.00000
8 6PX 0.05969 0.00000 16.83932 -14.14410 0.00000
9 6PY 0.11991 0.00000 14.14410 16.83932 0.00000
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12 7PY 0.08227 0.00000 1.09357 1.30196 0.00000
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29 10XYY -0.18978 0.00000 -1.96305 1.64886 0.00000
30 10XXY -0.38128 0.00000 -1.64886 -1.96305 0.00000
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52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.18120 0.00000 1.03465 -0.86905 0.00000
54 8YZ 0.36405 0.00000 0.86905 1.03465 0.00000
55 9XX 0.00000 0.61556 0.00000 0.00000 -0.27091
56 9YY 0.00000 0.61556 0.00000 0.00000 0.27091
57 9ZZ 0.00000 5.78980 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
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60 9YZ -1.13103 0.00000 3.46474 4.12496 0.00000
61 10XXX -0.42436 0.00000 4.38952 -3.68696 0.00000
62 10YYY -0.85256 0.00000 3.68696 4.38952 0.00000
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64 10XYY -0.18978 0.00000 1.96305 -1.64886 0.00000
65 10XXY -0.38128 0.00000 1.64886 1.96305 0.00000
66 10XXZ 0.00000 2.26796 0.00000 0.00000 0.34140
67 10XZZ 0.56746 0.00000 0.20512 -0.17229 0.00000
68 10YZZ 1.14007 0.00000 0.17229 0.20512 0.00000
69 10YYZ 0.00000 2.26796 0.00000 0.00000 -0.34140
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 7.65507 8.62963 8.72966 8.91500 8.91500
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2 2S 0.00000 2.56884 78.17725 0.00000 0.00000
3 3S 0.00000 -0.86904 10.81781 0.00000 0.00000
4 4S 0.00000 0.08793 0.28036 0.00000 0.00000
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6 5PY 0.00000 0.00000 0.00000 0.10868 -1.22728
7 5PZ 0.00000 1.01722 -2.86583 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 5.72603 0.50707
9 6PY 0.00000 0.00000 0.00000 -0.50707 5.72603
10 6PZ 0.00000 -4.20824 51.03794 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.39795 -0.03524
12 7PY 0.00000 0.00000 0.00000 0.03524 -0.39795
13 7PZ 0.00000 -1.20643 4.39289 0.00000 0.00000
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17 8XY 0.81549 0.00000 0.00000 0.00000 0.00000
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23 9XY -0.31282 0.00000 0.00000 0.00000 0.00000
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28 10ZZZ 0.00000 0.33335 -9.09260 0.00000 0.00000
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30 10XXY 0.00000 0.00000 0.00000 0.13551 -1.53025
31 10XXZ 0.00000 0.67244 -2.91605 0.00000 0.00000
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52 8XY 0.81549 0.00000 0.00000 0.00000 0.00000
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65 10XXY 0.00000 0.00000 0.00000 0.13551 -1.53025
66 10XXZ 0.00000 -0.67244 -2.91605 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.98048 -0.08683
68 10YZZ 0.00000 0.00000 0.00000 0.08683 -0.98048
69 10YYZ 0.00000 -0.67244 -2.91605 0.00000 0.00000
70 10XYZ 0.39422 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 9.42640 9.91369 9.91369 10.51675 10.51675
1 1 H 1S -0.19846 0.00000 0.00000 0.00000 0.00000
2 2S -2.64302 0.00000 0.00000 0.00000 0.00000
3 3S 0.97737 0.00000 0.00000 0.00000 0.00000
4 4S -0.15404 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -3.22057 2.00899 -0.67999 0.60839
6 5PY 0.00000 -2.00899 -3.22057 -0.60839 -0.67999
7 5PZ -3.45541 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 14.91068 -9.30127 -1.01192 0.90537
9 6PY 0.00000 9.30127 14.91068 -0.90537 -1.01192
10 6PZ 15.73109 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.58555 0.36527 0.08250 -0.07381
12 7PY 0.00000 -0.36527 -0.58555 0.07381 0.08250
13 7PZ -0.01779 0.00000 0.00000 0.00000 0.00000
14 8XX 0.14038 0.00000 0.00000 0.00000 0.00000
15 8YY 0.14038 0.00000 0.00000 0.00000 0.00000
16 8ZZ -0.48792 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.31102 0.19402 0.48267 -0.43184
19 8YZ 0.00000 -0.19402 -0.31102 0.43184 0.48267
20 9XX -0.74668 0.00000 0.00000 0.00000 0.00000
21 9YY -0.74668 0.00000 0.00000 0.00000 0.00000
22 9ZZ 2.39544 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 1.29701 -0.80908 0.36137 -0.32332
25 9YZ 0.00000 0.80908 1.29701 0.32332 0.36137
26 10XXX 0.00000 -6.42701 4.00916 0.19737 -0.17659
27 10YYY 0.00000 -4.00916 -6.42701 0.17659 0.19737
28 10ZZZ -6.14669 0.00000 0.00000 0.00000 0.00000
29 10XYY 0.00000 -2.87424 1.79295 0.08827 -0.07897
30 10XXY 0.00000 -1.79295 -2.87424 0.07897 0.08827
31 10XXZ -3.19038 0.00000 0.00000 0.00000 0.00000
32 10XZZ 0.00000 -2.62665 1.63850 1.22817 -1.09884
33 10YZZ 0.00000 -1.63850 -2.62665 1.09884 1.22817
34 10YYZ -3.19038 0.00000 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.19846 0.00000 0.00000 0.00000 0.00000
37 2S -2.64302 0.00000 0.00000 0.00000 0.00000
38 3S 0.97737 0.00000 0.00000 0.00000 0.00000
39 4S -0.15404 0.00000 0.00000 0.00000 0.00000
40 5PX 0.00000 3.22057 -2.00899 -0.67999 0.60839
41 5PY 0.00000 2.00899 3.22057 -0.60839 -0.67999
42 5PZ 3.45541 0.00000 0.00000 0.00000 0.00000
43 6PX 0.00000 -14.91068 9.30127 -1.01192 0.90537
44 6PY 0.00000 -9.30127 -14.91068 -0.90537 -1.01192
45 6PZ -15.73109 0.00000 0.00000 0.00000 0.00000
46 7PX 0.00000 0.58555 -0.36527 0.08250 -0.07381
47 7PY 0.00000 0.36527 0.58555 0.07381 0.08250
48 7PZ 0.01779 0.00000 0.00000 0.00000 0.00000
49 8XX 0.14038 0.00000 0.00000 0.00000 0.00000
50 8YY 0.14038 0.00000 0.00000 0.00000 0.00000
51 8ZZ -0.48792 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 -0.31102 0.19402 -0.48267 0.43184
54 8YZ 0.00000 -0.19402 -0.31102 -0.43184 -0.48267
55 9XX -0.74668 0.00000 0.00000 0.00000 0.00000
56 9YY -0.74668 0.00000 0.00000 0.00000 0.00000
57 9ZZ 2.39544 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 1.29701 -0.80908 -0.36137 0.32332
60 9YZ 0.00000 0.80908 1.29701 -0.32332 -0.36137
61 10XXX 0.00000 6.42701 -4.00916 0.19737 -0.17659
62 10YYY 0.00000 4.00916 6.42701 0.17659 0.19737
63 10ZZZ 6.14669 0.00000 0.00000 0.00000 0.00000
64 10XYY 0.00000 2.87424 -1.79295 0.08827 -0.07897
65 10XXY 0.00000 1.79295 2.87424 0.07897 0.08827
66 10XXZ 3.19038 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 2.62665 -1.63850 1.22817 -1.09884
68 10YZZ 0.00000 1.63850 2.62665 1.09884 1.22817
69 10YYZ 3.19038 0.00000 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
V V V V V
Eigenvalues -- 11.05811 11.12910 11.12912 13.33630 13.56511
1 1 H 1S 0.00245 0.00000 0.00000 -0.40964 -0.62906
2 2S 20.63866 0.00000 0.00000 52.05398 7.92461
3 3S 20.51947 0.00000 0.00000 15.53235 2.06570
4 4S -0.31562 0.00000 0.00000 -0.97451 -0.29136
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 3.27820 0.00000 0.00000 1.02270 0.36788
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 -3.94514 0.00000 0.00000 26.79053 -2.65356
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 6.17491 0.00000 0.00000 4.06997 -0.27625
14 8XX -0.62610 1.46729 0.00000 -2.65415 -1.58053
15 8YY -0.62610 -1.46729 0.00000 -2.65415 -1.58053
16 8ZZ 0.68376 0.00000 0.00000 0.74594 -3.32810
17 8XY 0.00000 0.00000 1.69428 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 -1.49766 0.59091 0.00000 -1.32897 -1.40369
21 9YY -1.49766 -0.59091 0.00000 -1.32897 -1.40369
22 9ZZ 1.34570 0.00000 0.00000 3.60341 -2.93436
23 9XY 0.00000 0.00000 0.68233 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
28 10ZZZ 7.05410 0.00000 0.00000 -3.17486 -0.60765
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 2.61408 1.20155 0.00000 -1.77892 0.34821
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 2.61408 -1.20155 0.00000 -1.77892 0.34821
35 10XYZ 0.00000 0.00000 1.38743 0.00000 0.00000
36 2 H 1S -0.00245 0.00000 0.00000 0.40964 -0.62906
37 2S -20.63866 0.00000 0.00000 -52.05398 7.92461
38 3S -20.51947 0.00000 0.00000 -15.53235 2.06570
39 4S 0.31562 0.00000 0.00000 0.97451 -0.29136
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 3.27820 0.00000 0.00000 1.02270 -0.36788
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 -3.94514 0.00000 0.00000 26.79053 2.65356
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 6.17491 0.00000 0.00000 4.06997 0.27625
49 8XX 0.62610 -1.46729 0.00000 2.65415 -1.58053
50 8YY 0.62610 1.46729 0.00000 2.65415 -1.58053
51 8ZZ -0.68376 0.00000 0.00000 -0.74594 -3.32810
52 8XY 0.00000 0.00000 -1.69428 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 1.49766 -0.59091 0.00000 1.32897 -1.40369
56 9YY 1.49766 0.59091 0.00000 1.32897 -1.40369
57 9ZZ -1.34570 0.00000 0.00000 -3.60341 -2.93436
58 9XY 0.00000 0.00000 -0.68233 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 7.05410 0.00000 0.00000 -3.17486 0.60765
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 2.61408 1.20155 0.00000 -1.77892 -0.34821
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 2.61408 -1.20155 0.00000 -1.77892 -0.34821
70 10XYZ 0.00000 0.00000 1.38743 0.00000 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 14.94192 14.94192 18.08758 27.19576 34.03297
1 1 H 1S 0.00000 0.00000 0.59379 -5.16002 -6.19554
2 2S 0.00000 0.00000 127.53973 9.20498 8.09065
3 3S 0.00000 0.00000 13.43186 2.70325 0.38234
4 4S 0.00000 0.00000 1.94410 -0.32049 -1.06842
5 5PX -1.21639 3.17247 0.00000 0.00000 0.00000
6 5PY 3.17247 1.21639 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -22.01494 0.67495 -2.62136
8 6PX -1.25262 3.26696 0.00000 0.00000 0.00000
9 6PY 3.26696 1.25262 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 124.43022 -1.05777 -0.73805
11 7PX -0.42524 1.10906 0.00000 0.00000 0.00000
12 7PY 1.10906 0.42524 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 8.00593 1.04589 -1.21932
14 8XX 0.00000 0.00000 -1.16311 -3.31407 -3.03331
15 8YY 0.00000 0.00000 -1.16311 -3.31407 -3.03331
16 8ZZ 0.00000 0.00000 1.59870 -1.79380 -4.88123
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -1.26892 3.30948 0.00000 0.00000 0.00000
19 8YZ 3.30948 1.26892 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 10.41217 -2.41570 -2.57877
21 9YY 0.00000 0.00000 10.41217 -2.41570 -2.57877
22 9ZZ 0.00000 0.00000 25.07401 -0.87745 -2.96511
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ -0.77671 2.02573 0.00000 0.00000 0.00000
25 9YZ 2.02573 0.77671 0.00000 0.00000 0.00000
26 10XXX -0.21079 0.54975 0.00000 0.00000 0.00000
27 10YYY 0.54975 0.21079 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 -33.35079 2.21870 -0.45704
29 10XYY -0.09427 0.24586 0.00000 0.00000 0.00000
30 10XXY 0.24586 0.09427 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 -15.95413 0.34287 0.27371
32 10XZZ -0.76001 1.98219 0.00000 0.00000 0.00000
33 10YZZ 1.98219 0.76001 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 -15.95413 0.34287 0.27371
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 -0.59379 -5.16002 6.19554
37 2S 0.00000 0.00000-127.53973 9.20498 -8.09065
38 3S 0.00000 0.00000 -13.43186 2.70325 -0.38234
39 4S 0.00000 0.00000 -1.94410 -0.32049 1.06842
40 5PX 1.21639 -3.17247 0.00000 0.00000 0.00000
41 5PY -3.17247 -1.21639 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 -22.01494 -0.67495 -2.62136
43 6PX 1.25262 -3.26696 0.00000 0.00000 0.00000
44 6PY -3.26696 -1.25262 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 124.43022 1.05777 -0.73805
46 7PX 0.42524 -1.10906 0.00000 0.00000 0.00000
47 7PY -1.10906 -0.42524 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 8.00593 -1.04589 -1.21932
49 8XX 0.00000 0.00000 1.16311 -3.31407 3.03331
50 8YY 0.00000 0.00000 1.16311 -3.31407 3.03331
51 8ZZ 0.00000 0.00000 -1.59870 -1.79380 4.88123
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ -1.26892 3.30948 0.00000 0.00000 0.00000
54 8YZ 3.30948 1.26892 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 -10.41217 -2.41570 2.57877
56 9YY 0.00000 0.00000 -10.41217 -2.41570 2.57877
57 9ZZ 0.00000 0.00000 -25.07401 -0.87745 2.96511
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.77671 2.02573 0.00000 0.00000 0.00000
60 9YZ 2.02573 0.77671 0.00000 0.00000 0.00000
61 10XXX 0.21079 -0.54975 0.00000 0.00000 0.00000
62 10YYY -0.54975 -0.21079 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 -33.35079 -2.21870 -0.45704
64 10XYY 0.09427 -0.24586 0.00000 0.00000 0.00000
65 10XXY -0.24586 -0.09427 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 -15.95413 -0.34287 0.27371
67 10XZZ 0.76001 -1.98219 0.00000 0.00000 0.00000
68 10YZZ -1.98219 -0.76001 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 -15.95413 -0.34287 0.27371
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 -- -0.57174 0.11038 0.14317 0.38140 0.38140
1 1 H 1S 0.09277 0.02366 0.01204 0.00000 0.00000
2 2S 0.20682 -0.23936 0.04586 0.00000 0.00000
3 3S 0.23356 -3.51537 1.27101 0.00000 0.00000
4 4S 0.06929 4.24799 -1.03334 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.31091 -0.28318
6 5PY 0.00000 0.00000 0.00000 0.28318 -0.31091
7 5PZ 0.01362 -0.04545 -0.03509 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 1.11356 1.01425
9 6PY 0.00000 0.00000 0.00000 -1.01425 1.11356
10 6PZ -0.01376 -0.10810 0.08814 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.57873 -0.52712
12 7PY 0.00000 0.00000 0.00000 0.52712 -0.57873
13 7PZ 0.00728 -0.71012 -0.14610 0.00000 0.00000
14 8XX 0.00071 0.01691 -0.01763 0.00000 0.00000
15 8YY 0.00071 0.01691 -0.01763 0.00000 0.00000
16 8ZZ 0.00361 -0.00850 -0.04401 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00068 0.00062
19 8YZ 0.00000 0.00000 0.00000 -0.00062 0.00068
20 9XX 0.00168 0.11650 -0.15318 0.00000 0.00000
21 9YY 0.00168 0.11650 -0.15318 0.00000 0.00000
22 9ZZ -0.00658 0.03319 -0.27322 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 -0.00932 -0.00849
25 9YZ 0.00000 0.00000 0.00000 0.00849 -0.00932
26 10XXX 0.00000 0.00000 0.00000 -0.45576 -0.41512
27 10YYY 0.00000 0.00000 0.00000 0.41512 -0.45576
28 10ZZZ 0.00726 -0.02911 -0.09845 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -0.20382 -0.18565
30 10XXY 0.00000 0.00000 0.00000 0.18565 -0.20382
31 10XXZ 0.00334 -0.00191 -0.02361 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.20786 -0.18933
33 10YZZ 0.00000 0.00000 0.00000 0.18933 -0.20786
34 10YYZ 0.00334 -0.00191 -0.02361 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.09277 -0.02366 0.01204 0.00000 0.00000
37 2S 0.20682 0.23936 0.04586 0.00000 0.00000
38 3S 0.23356 3.51537 1.27101 0.00000 0.00000
39 4S 0.06929 -4.24799 -1.03334 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -0.31091 -0.28318
41 5PY 0.00000 0.00000 0.00000 0.28318 -0.31091
42 5PZ -0.01362 -0.04545 0.03509 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 1.11356 1.01425
44 6PY 0.00000 0.00000 0.00000 -1.01425 1.11356
45 6PZ 0.01376 -0.10810 -0.08814 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.57873 -0.52712
47 7PY 0.00000 0.00000 0.00000 0.52712 -0.57873
48 7PZ -0.00728 -0.71012 0.14610 0.00000 0.00000
49 8XX 0.00071 -0.01691 -0.01763 0.00000 0.00000
50 8YY 0.00071 -0.01691 -0.01763 0.00000 0.00000
51 8ZZ 0.00361 0.00850 -0.04401 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.00068 -0.00062
54 8YZ 0.00000 0.00000 0.00000 0.00062 -0.00068
55 9XX 0.00168 -0.11650 -0.15318 0.00000 0.00000
56 9YY 0.00168 -0.11650 -0.15318 0.00000 0.00000
57 9ZZ -0.00658 -0.03319 -0.27322 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00932 0.00849
60 9YZ 0.00000 0.00000 0.00000 -0.00849 0.00932
61 10XXX 0.00000 0.00000 0.00000 -0.45576 -0.41512
62 10YYY 0.00000 0.00000 0.00000 0.41512 -0.45576
63 10ZZZ -0.00726 -0.02911 0.09845 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -0.20382 -0.18565
65 10XXY 0.00000 0.00000 0.00000 0.18565 -0.20382
66 10XXZ -0.00334 -0.00191 0.02361 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.20786 -0.18933
68 10YZZ 0.00000 0.00000 0.00000 0.18933 -0.20786
69 10YYZ -0.00334 -0.00191 0.02361 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 -- 0.47370 0.69504 0.70222 0.70222 0.89500
1 1 H 1S 0.00277 0.02965 0.00000 0.00000 -0.15648
2 2S 1.68960 -0.51295 0.00000 0.00000 -0.93867
3 3S 15.04228 -1.30628 0.00000 0.00000 3.02961
4 4S -4.80190 0.59683 0.00000 0.00000 -0.77307
5 5PX 0.00000 0.00000 -0.24399 0.29510 0.00000
6 5PY 0.00000 0.00000 0.29510 0.24399 0.00000
7 5PZ 0.06469 0.27647 0.00000 0.00000 -0.01702
8 6PX 0.00000 0.00000 0.22692 -0.27445 0.00000
9 6PY 0.00000 0.00000 -0.27445 -0.22692 0.00000
10 6PZ 0.82316 -0.75655 0.00000 0.00000 -0.11148
11 7PX 0.00000 0.00000 -2.03805 2.46496 0.00000
12 7PY 0.00000 0.00000 2.46496 2.03805 0.00000
13 7PZ 2.74532 2.40050 0.00000 0.00000 0.81795
14 8XX -0.05906 0.02249 0.00000 0.00000 -0.04935
15 8YY -0.05906 0.02249 0.00000 0.00000 -0.04935
16 8ZZ 0.03720 0.05095 0.00000 0.00000 -0.15435
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 -0.04117 0.04979 0.00000
19 8YZ 0.00000 0.00000 0.04979 0.04117 0.00000
20 9XX -0.37067 0.00385 0.00000 0.00000 -0.68534
21 9YY -0.37067 0.00385 0.00000 0.00000 -0.68534
22 9ZZ 0.00641 0.73717 0.00000 0.00000 -0.75586
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 -0.44822 0.54211 0.00000
25 9YZ 0.00000 0.00000 0.54211 0.44822 0.00000
26 10XXX 0.00000 0.00000 -0.29889 0.36150 0.00000
27 10YYY 0.00000 0.00000 0.36150 0.29889 0.00000
28 10ZZZ -0.00885 0.50267 0.00000 0.00000 -0.12350
29 10XYY 0.00000 0.00000 -0.13367 0.16167 0.00000
30 10XXY 0.00000 0.00000 0.16167 0.13367 0.00000
31 10XXZ -0.04447 0.16786 0.00000 0.00000 -0.00091
32 10XZZ 0.00000 0.00000 -0.20148 0.24369 0.00000
33 10YZZ 0.00000 0.00000 0.24369 0.20148 0.00000
34 10YYZ -0.04447 0.16786 0.00000 0.00000 -0.00091
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.00277 0.02965 0.00000 0.00000 -0.15648
37 2S -1.68960 -0.51295 0.00000 0.00000 -0.93867
38 3S -15.04228 -1.30628 0.00000 0.00000 3.02961
39 4S 4.80190 0.59683 0.00000 0.00000 -0.77307
40 5PX 0.00000 0.00000 0.24399 -0.29510 0.00000
41 5PY 0.00000 0.00000 -0.29510 -0.24399 0.00000
42 5PZ 0.06469 -0.27647 0.00000 0.00000 0.01702
43 6PX 0.00000 0.00000 -0.22692 0.27445 0.00000
44 6PY 0.00000 0.00000 0.27445 0.22692 0.00000
45 6PZ 0.82316 0.75655 0.00000 0.00000 0.11148
46 7PX 0.00000 0.00000 2.03805 -2.46496 0.00000
47 7PY 0.00000 0.00000 -2.46496 -2.03805 0.00000
48 7PZ 2.74532 -2.40050 0.00000 0.00000 -0.81795
49 8XX 0.05906 0.02249 0.00000 0.00000 -0.04935
50 8YY 0.05906 0.02249 0.00000 0.00000 -0.04935
51 8ZZ -0.03720 0.05095 0.00000 0.00000 -0.15435
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.04117 0.04979 0.00000
54 8YZ 0.00000 0.00000 0.04979 0.04117 0.00000
55 9XX 0.37067 0.00385 0.00000 0.00000 -0.68534
56 9YY 0.37067 0.00385 0.00000 0.00000 -0.68534
57 9ZZ -0.00641 0.73717 0.00000 0.00000 -0.75586
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 -0.44822 0.54211 0.00000
60 9YZ 0.00000 0.00000 0.54211 0.44822 0.00000
61 10XXX 0.00000 0.00000 0.29889 -0.36150 0.00000
62 10YYY 0.00000 0.00000 -0.36150 -0.29889 0.00000
63 10ZZZ -0.00885 -0.50267 0.00000 0.00000 0.12350
64 10XYY 0.00000 0.00000 0.13367 -0.16167 0.00000
65 10XXY 0.00000 0.00000 -0.16167 -0.13367 0.00000
66 10XXZ -0.04447 -0.16786 0.00000 0.00000 0.00091
67 10XZZ 0.00000 0.00000 0.20148 -0.24369 0.00000
68 10YZZ 0.00000 0.00000 -0.24369 -0.20148 0.00000
69 10YYZ -0.04447 -0.16786 0.00000 0.00000 0.00091
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.99280 1.39592 1.57524 1.57524 1.84954
1 1 H 1S -0.02799 0.14420 0.00000 0.00000 0.00000
2 2S 16.16599 8.04227 0.00000 0.00000 0.00000
3 3S 75.22331 17.47169 0.00000 0.00000 0.00000
4 4S -2.90479 2.40622 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -1.06996 -0.64159 0.00000
6 5PY 0.00000 0.00000 0.64159 -1.06996 0.00000
7 5PZ 0.10496 -0.16620 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 4.13779 2.48116 0.00000
9 6PY 0.00000 0.00000 -2.48116 4.13779 0.00000
10 6PZ 5.68015 1.71762 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.77167 -0.46272 0.00000
12 7PY 0.00000 0.00000 0.46272 -0.77167 0.00000
13 7PZ 20.86412 7.08638 0.00000 0.00000 0.00000
14 8XX -0.08999 0.10133 0.00000 0.00000 -0.07365
15 8YY -0.08999 0.10133 0.00000 0.00000 0.07365
16 8ZZ 0.15419 -0.01392 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00530 0.00318 0.00000
19 8YZ 0.00000 0.00000 -0.00318 0.00530 0.00000
20 9XX 0.55982 1.59651 0.00000 0.00000 0.50351
21 9YY 0.55982 1.59651 0.00000 0.00000 -0.50351
22 9ZZ 3.09512 2.36431 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 -0.03635 -0.02180 0.00000
25 9YZ 0.00000 0.00000 0.02180 -0.03635 0.00000
26 10XXX 0.00000 0.00000 -1.61724 -0.96975 0.00000
27 10YYY 0.00000 0.00000 0.96975 -1.61724 0.00000
28 10ZZZ 0.02943 0.04631 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.72325 -0.43369 0.00000
30 10XXY 0.00000 0.00000 0.43369 -0.72325 0.00000
31 10XXZ -0.05881 0.08682 0.00000 0.00000 -0.01323
32 10XZZ 0.00000 0.00000 -0.74582 -0.44722 0.00000
33 10YZZ 0.00000 0.00000 0.44722 -0.74582 0.00000
34 10YYZ -0.05881 0.08682 0.00000 0.00000 0.01323
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.02799 -0.14420 0.00000 0.00000 0.00000
37 2S -16.16599 -8.04227 0.00000 0.00000 0.00000
38 3S -75.22331 -17.47169 0.00000 0.00000 0.00000
39 4S 2.90479 -2.40622 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -1.06996 -0.64159 0.00000
41 5PY 0.00000 0.00000 0.64159 -1.06996 0.00000
42 5PZ 0.10496 -0.16620 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 4.13779 2.48116 0.00000
44 6PY 0.00000 0.00000 -2.48116 4.13779 0.00000
45 6PZ 5.68015 1.71762 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -0.77167 -0.46272 0.00000
47 7PY 0.00000 0.00000 0.46272 -0.77167 0.00000
48 7PZ 20.86412 7.08638 0.00000 0.00000 0.00000
49 8XX 0.08999 -0.10133 0.00000 0.00000 -0.07365
50 8YY 0.08999 -0.10133 0.00000 0.00000 0.07365
51 8ZZ -0.15419 0.01392 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.00530 -0.00318 0.00000
54 8YZ 0.00000 0.00000 0.00318 -0.00530 0.00000
55 9XX -0.55982 -1.59651 0.00000 0.00000 0.50351
56 9YY -0.55982 -1.59651 0.00000 0.00000 -0.50351
57 9ZZ -3.09512 -2.36431 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.03635 0.02180 0.00000
60 9YZ 0.00000 0.00000 -0.02180 0.03635 0.00000
61 10XXX 0.00000 0.00000 -1.61724 -0.96975 0.00000
62 10YYY 0.00000 0.00000 0.96975 -1.61724 0.00000
63 10ZZZ 0.02943 0.04631 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.72325 -0.43369 0.00000
65 10XXY 0.00000 0.00000 0.43369 -0.72325 0.00000
66 10XXZ -0.05881 0.08682 0.00000 0.00000 0.01323
67 10XZZ 0.00000 0.00000 -0.74582 -0.44722 0.00000
68 10YZZ 0.00000 0.00000 0.44722 -0.74582 0.00000
69 10YYZ -0.05881 0.08682 0.00000 0.00000 -0.01323
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 1.84954 2.02019 2.08933 2.08933 2.42333
1 1 H 1S 0.00000 0.00181 0.00000 0.00000 0.00000
2 2S 0.00000 -2.18529 0.00000 0.00000 0.00000
3 3S 0.00000 -1.78360 0.00000 0.00000 0.00000
4 4S 0.00000 0.46493 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.22247 0.28899 0.00000
6 5PY 0.00000 0.00000 0.28899 -0.22247 0.00000
7 5PZ 0.00000 0.22178 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 1.56948 2.03879 0.00000
9 6PY 0.00000 0.00000 2.03879 -1.56948 0.00000
10 6PZ 0.00000 -0.10423 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 2.03093 2.63823 0.00000
12 7PY 0.00000 0.00000 2.63823 -2.03093 0.00000
13 7PZ 0.00000 2.42903 0.00000 0.00000 0.00000
14 8XX 0.00000 0.08345 0.00000 0.00000 0.00000
15 8YY 0.00000 0.08345 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.20816 0.00000 0.00000 0.00000
17 8XY -0.08504 0.00000 0.00000 0.00000 0.02027
18 8XZ 0.00000 0.00000 0.15823 0.20554 0.00000
19 8YZ 0.00000 0.00000 0.20554 -0.15823 0.00000
20 9XX 0.00000 0.14026 0.00000 0.00000 0.00000
21 9YY 0.00000 0.14026 0.00000 0.00000 0.00000
22 9ZZ 0.00000 2.84763 0.00000 0.00000 0.00000
23 9XY 0.58141 0.00000 0.00000 0.00000 1.80007
24 9XZ 0.00000 0.00000 1.67804 2.17982 0.00000
25 9YZ 0.00000 0.00000 2.17982 -1.67804 0.00000
26 10XXX 0.00000 0.00000 0.17029 0.22121 0.00000
27 10YYY 0.00000 0.00000 0.22121 -0.17029 0.00000
28 10ZZZ 0.00000 0.76158 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.07616 0.09893 0.00000
30 10XXY 0.00000 0.00000 0.09893 -0.07616 0.00000
31 10XXZ 0.00000 0.14633 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.30796 0.40005 0.00000
33 10YZZ 0.00000 0.00000 0.40005 -0.30796 0.00000
34 10YYZ 0.00000 0.14633 0.00000 0.00000 0.00000
35 10XYZ -0.01528 0.00000 0.00000 0.00000 0.30737
36 2 H 1S 0.00000 0.00181 0.00000 0.00000 0.00000
37 2S 0.00000 -2.18529 0.00000 0.00000 0.00000
38 3S 0.00000 -1.78360 0.00000 0.00000 0.00000
39 4S 0.00000 0.46493 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -0.22247 -0.28899 0.00000
41 5PY 0.00000 0.00000 -0.28899 0.22247 0.00000
42 5PZ 0.00000 -0.22178 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -1.56948 -2.03879 0.00000
44 6PY 0.00000 0.00000 -2.03879 1.56948 0.00000
45 6PZ 0.00000 0.10423 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -2.03093 -2.63823 0.00000
47 7PY 0.00000 0.00000 -2.63823 2.03093 0.00000
48 7PZ 0.00000 -2.42903 0.00000 0.00000 0.00000
49 8XX 0.00000 0.08345 0.00000 0.00000 0.00000
50 8YY 0.00000 0.08345 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.20816 0.00000 0.00000 0.00000
52 8XY -0.08504 0.00000 0.00000 0.00000 -0.02027
53 8XZ 0.00000 0.00000 0.15823 0.20554 0.00000
54 8YZ 0.00000 0.00000 0.20554 -0.15823 0.00000
55 9XX 0.00000 0.14026 0.00000 0.00000 0.00000
56 9YY 0.00000 0.14026 0.00000 0.00000 0.00000
57 9ZZ 0.00000 2.84763 0.00000 0.00000 0.00000
58 9XY 0.58141 0.00000 0.00000 0.00000 -1.80007
59 9XZ 0.00000 0.00000 1.67804 2.17982 0.00000
60 9YZ 0.00000 0.00000 2.17982 -1.67804 0.00000
61 10XXX 0.00000 0.00000 -0.17029 -0.22121 0.00000
62 10YYY 0.00000 0.00000 -0.22121 0.17029 0.00000
63 10ZZZ 0.00000 -0.76158 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.07616 -0.09893 0.00000
65 10XXY 0.00000 0.00000 -0.09893 0.07616 0.00000
66 10XXZ 0.00000 -0.14633 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 -0.30796 -0.40005 0.00000
68 10YZZ 0.00000 0.00000 -0.40005 0.30796 0.00000
69 10YYZ 0.00000 -0.14633 0.00000 0.00000 0.00000
70 10XYZ 0.01528 0.00000 0.00000 0.00000 0.30737
21 22 23 24 25
V V V V V
Eigenvalues -- 2.42333 2.47988 2.47988 2.65543 2.67627
1 1 H 1S 0.00000 0.00000 0.00000 -0.05642 -0.09676
2 2S 0.00000 0.00000 0.00000 41.54944 -0.35347
3 3S 0.00000 0.00000 0.00000 61.38849 3.02927
4 4S 0.00000 0.00000 0.00000 -1.45496 -0.47005
5 5PX 0.00000 0.07387 -0.09484 0.00000 0.00000
6 5PY 0.00000 -0.09484 -0.07387 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.13872 -0.16596
8 6PX 0.00000 0.25383 -0.32587 0.00000 0.00000
9 6PY 0.00000 -0.32587 -0.25383 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 17.14131 0.59241
11 7PX 0.00000 -0.10495 0.13474 0.00000 0.00000
12 7PY 0.00000 0.13474 0.10495 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 18.20869 1.01709
14 8XX 0.01755 0.00000 0.00000 -0.33807 -0.09832
15 8YY -0.01755 0.00000 0.00000 -0.33807 -0.09832
16 8ZZ 0.00000 0.00000 0.00000 0.50632 -0.28762
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.06134 -0.07874 0.00000 0.00000
19 8YZ 0.00000 -0.07874 -0.06134 0.00000 0.00000
20 9XX 1.55891 0.00000 0.00000 -0.19650 -1.43162
21 9YY -1.55891 0.00000 0.00000 -0.19650 -1.43162
22 9ZZ 0.00000 0.00000 0.00000 7.10484 -0.54872
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 -0.80616 1.03495 0.00000 0.00000
25 9YZ 0.00000 1.03495 0.80616 0.00000 0.00000
26 10XXX 0.00000 0.12469 -0.16008 0.00000 0.00000
27 10YYY 0.00000 -0.16008 -0.12469 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 -0.39238 -0.39548
29 10XYY 0.00000 0.05576 -0.07159 0.00000 0.00000
30 10XXY 0.00000 -0.07159 -0.05576 0.00000 0.00000
31 10XXZ 0.26619 0.00000 0.00000 -0.42444 -0.09975
32 10XZZ 0.00000 -0.12649 0.16239 0.00000 0.00000
33 10YZZ 0.00000 0.16239 0.12649 0.00000 0.00000
34 10YYZ -0.26619 0.00000 0.00000 -0.42444 -0.09975
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00000 0.05642 -0.09676
37 2S 0.00000 0.00000 0.00000 -41.54944 -0.35347
38 3S 0.00000 0.00000 0.00000 -61.38849 3.02926
39 4S 0.00000 0.00000 0.00000 1.45496 -0.47005
40 5PX 0.00000 0.07387 -0.09484 0.00000 0.00000
41 5PY 0.00000 -0.09484 -0.07387 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.13872 0.16596
43 6PX 0.00000 0.25383 -0.32587 0.00000 0.00000
44 6PY 0.00000 -0.32587 -0.25383 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 17.14131 -0.59240
46 7PX 0.00000 -0.10495 0.13474 0.00000 0.00000
47 7PY 0.00000 0.13474 0.10495 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 18.20869 -1.01708
49 8XX -0.01755 0.00000 0.00000 0.33807 -0.09832
50 8YY 0.01755 0.00000 0.00000 0.33807 -0.09832
51 8ZZ 0.00000 0.00000 0.00000 -0.50632 -0.28762
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 -0.06134 0.07874 0.00000 0.00000
54 8YZ 0.00000 0.07874 0.06134 0.00000 0.00000
55 9XX -1.55891 0.00000 0.00000 0.19650 -1.43162
56 9YY 1.55891 0.00000 0.00000 0.19650 -1.43162
57 9ZZ 0.00000 0.00000 0.00000 -7.10484 -0.54872
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.80616 -1.03495 0.00000 0.00000
60 9YZ 0.00000 -1.03495 -0.80616 0.00000 0.00000
61 10XXX 0.00000 0.12469 -0.16008 0.00000 0.00000
62 10YYY 0.00000 -0.16008 -0.12469 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 -0.39238 0.39548
64 10XYY 0.00000 0.05576 -0.07159 0.00000 0.00000
65 10XXY 0.00000 -0.07159 -0.05576 0.00000 0.00000
66 10XXZ 0.26619 0.00000 0.00000 -0.42444 0.09975
67 10XZZ 0.00000 -0.12649 0.16239 0.00000 0.00000
68 10YZZ 0.00000 0.16239 0.12649 0.00000 0.00000
69 10YYZ -0.26619 0.00000 0.00000 -0.42444 0.09975
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 3.12851 3.62655 3.70433 3.70433 4.00543
1 1 H 1S 0.02293 0.04724 0.00000 0.00000 0.00000
2 2S 8.27937 -8.47891 0.00000 0.00000 0.00000
3 3S 7.63196 -0.65194 0.00000 0.00000 0.00000
4 4S 1.89067 0.16255 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -2.39789 -2.46033 -2.41025
6 5PY 0.00000 0.00000 -2.46033 2.39789 0.10885
7 5PZ -0.12818 -4.01879 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 16.90834 17.34865 7.45726
9 6PY 0.00000 0.00000 17.34865 -16.90834 -0.33679
10 6PZ 2.17626 18.30228 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 1.50285 1.54198 -0.71821
12 7PY 0.00000 0.00000 1.54198 -1.50285 0.03244
13 7PZ 4.39161 1.95605 0.00000 0.00000 0.00000
14 8XX 0.21740 0.18313 0.00000 0.00000 0.00000
15 8YY 0.21740 0.18313 0.00000 0.00000 0.00000
16 8ZZ -0.02928 0.57726 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.56969 0.58453 -0.01369
19 8YZ 0.00000 0.00000 0.58453 -0.56969 0.00062
20 9XX 2.31580 -0.41128 0.00000 0.00000 0.00000
21 9YY 2.31580 -0.41128 0.00000 0.00000 0.00000
22 9ZZ 3.44776 7.38820 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 4.36896 4.48273 0.07289
25 9YZ 0.00000 0.00000 4.48273 -4.36896 -0.00329
26 10XXX 0.00000 0.00000 -3.87951 -3.98053 -3.62589
27 10YYY 0.00000 0.00000 -3.98053 3.87951 0.16375
28 10ZZZ 0.30747 -4.55120 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -1.73497 -1.78015 -1.62155
30 10XXY 0.00000 0.00000 -1.78015 1.73497 0.07323
31 10XXZ 0.29792 -2.50132 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -1.09002 -1.11840 -1.60902
33 10YZZ 0.00000 0.00000 -1.11840 1.09002 0.07267
34 10YYZ 0.29792 -2.50132 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.02293 0.04724 0.00000 0.00000 0.00000
37 2S -8.27937 -8.47891 0.00000 0.00000 0.00000
38 3S -7.63196 -0.65194 0.00000 0.00000 0.00000
39 4S -1.89067 0.16254 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 2.39789 2.46033 -2.41025
41 5PY 0.00000 0.00000 2.46033 -2.39789 0.10885
42 5PZ -0.12818 4.01879 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -16.90834 -17.34865 7.45726
44 6PY 0.00000 0.00000 -17.34865 16.90834 -0.33679
45 6PZ 2.17626 -18.30228 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -1.50285 -1.54198 -0.71821
47 7PY 0.00000 0.00000 -1.54198 1.50285 0.03244
48 7PZ 4.39161 -1.95605 0.00000 0.00000 0.00000
49 8XX -0.21740 0.18313 0.00000 0.00000 0.00000
50 8YY -0.21740 0.18313 0.00000 0.00000 0.00000
51 8ZZ 0.02928 0.57726 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.56969 0.58453 0.01369
54 8YZ 0.00000 0.00000 0.58453 -0.56969 -0.00062
55 9XX -2.31580 -0.41128 0.00000 0.00000 0.00000
56 9YY -2.31580 -0.41128 0.00000 0.00000 0.00000
57 9ZZ -3.44776 7.38820 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 4.36896 4.48273 -0.07289
60 9YZ 0.00000 0.00000 4.48273 -4.36896 0.00329
61 10XXX 0.00000 0.00000 3.87951 3.98053 -3.62589
62 10YYY 0.00000 0.00000 3.98053 -3.87951 0.16375
63 10ZZZ 0.30747 4.55120 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 1.73497 1.78015 -1.62155
65 10XXY 0.00000 0.00000 1.78015 -1.73497 0.07323
66 10XXZ 0.29792 2.50132 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 1.09002 1.11840 -1.60902
68 10YZZ 0.00000 0.00000 1.11840 -1.09002 0.07267
69 10YYZ 0.29792 2.50132 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 4.00543 4.92944 5.45547 5.56837 5.56837
1 1 H 1S 0.00000 -0.13489 0.00355 0.00000 0.00000
2 2S 0.00000 -3.49998 75.20274 0.00000 0.00000
3 3S 0.00000 1.47141 42.95804 0.00000 0.00000
4 4S 0.00000 -0.27086 -0.19736 0.00000 0.00000
5 5PX -0.10885 0.00000 0.00000 0.00000 0.00000
6 5PY -2.41025 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -5.31688 0.11501 0.00000 0.00000
8 6PX 0.33679 0.00000 0.00000 0.00000 0.00000
9 6PY 7.45726 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 19.23670 34.51321 0.00000 0.00000
11 7PX -0.03244 0.00000 0.00000 0.00000 0.00000
12 7PY -0.71821 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.50562 14.00694 0.00000 0.00000
14 8XX 0.00000 -0.02286 -0.51674 0.00000 0.00000
15 8YY 0.00000 -0.02286 -0.51674 0.00000 0.00000
16 8ZZ 0.00000 0.01296 0.98643 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.00062 0.00000 0.00000 0.00000 0.00000
19 8YZ -0.01369 0.00000 0.00000 0.00000 0.00000
20 9XX 0.00000 -0.87514 0.81534 0.00000 0.00000
21 9YY 0.00000 -0.87514 0.81534 0.00000 0.00000
22 9ZZ 0.00000 2.71792 10.40488 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00329 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.07289 0.00000 0.00000 0.00000 0.00000
26 10XXX -0.16375 0.00000 0.00000 -0.26166 -0.36740
27 10YYY -3.62589 0.00000 0.00000 -0.36740 0.26166
28 10ZZZ 0.00000 -7.39022 -0.86480 0.00000 0.00000
29 10XYY -0.07323 0.00000 0.00000 0.35105 0.49292
30 10XXY -1.62155 0.00000 0.00000 0.49292 -0.35105
31 10XXZ 0.00000 -3.28624 -0.67210 0.00000 0.00000
32 10XZZ -0.07267 0.00000 0.00000 0.00000 0.00000
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38 3S 0.00000 1.47141 -42.95804 0.00000 0.00000
39 4S 0.00000 -0.27086 0.19736 0.00000 0.00000
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48 7PZ 0.00000 0.50562 14.00694 0.00000 0.00000
49 8XX 0.00000 -0.02286 0.51674 0.00000 0.00000
50 8YY 0.00000 -0.02286 0.51674 0.00000 0.00000
51 8ZZ 0.00000 0.01296 -0.98643 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00062 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.01369 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 -0.87514 -0.81534 0.00000 0.00000
56 9YY 0.00000 -0.87514 -0.81534 0.00000 0.00000
57 9ZZ 0.00000 2.71792 -10.40488 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.00329 0.00000 0.00000 0.00000 0.00000
60 9YZ -0.07289 0.00000 0.00000 0.00000 0.00000
61 10XXX -0.16375 0.00000 0.00000 -0.26166 -0.36740
62 10YYY -3.62589 0.00000 0.00000 -0.36740 0.26166
63 10ZZZ 0.00000 7.39022 -0.86480 0.00000 0.00000
64 10XYY -0.07323 0.00000 0.00000 0.35105 0.49292
65 10XXY -1.62155 0.00000 0.00000 0.49292 -0.35105
66 10XXZ 0.00000 3.28624 -0.67210 0.00000 0.00000
67 10XZZ -0.07267 0.00000 0.00000 0.00000 0.00000
68 10YZZ -1.60902 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 3.28624 -0.67210 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 5.59786 5.59786 6.68025 6.68025 6.68204
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 -6.14852 3.15826 0.00000 0.00000 0.00000
6 5PY -3.15826 -6.14852 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 25.49412 -13.09536 0.00000 0.00000 0.00000
9 6PY 13.09536 25.49412 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.88243 0.45327 0.00000 0.00000 0.00000
12 7PY -0.45327 -0.88243 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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17 8XY 0.00000 0.00000 -0.10861 0.00000 0.00000
18 8XZ 0.42145 -0.21648 0.00000 0.00000 0.00000
19 8YZ 0.21648 0.42145 0.00000 0.00000 0.00000
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23 9XY 0.00000 0.00000 0.15598 0.00000 0.00000
24 9XZ 2.99346 -1.53763 0.00000 0.00000 0.00000
25 9YZ 1.53763 2.99346 0.00000 0.00000 0.00000
26 10XXX -8.96019 4.60251 0.00000 0.00000 0.00000
27 10YYY -4.60251 -8.96019 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 10XYY -4.00712 2.05830 0.00000 0.00000 0.00000
30 10XXY -2.05830 -4.00712 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 0.00000 -0.55598 1.24123
32 10XZZ -3.79917 1.95149 0.00000 0.00000 0.00000
33 10YZZ -1.95149 -3.79917 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 0.00000 0.55598 -1.24123
35 10XYZ 0.00000 0.00000 -0.64199 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 6.14852 -3.15826 0.00000 0.00000 0.00000
41 5PY 3.15826 6.14852 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 6PX -25.49412 13.09536 0.00000 0.00000 0.00000
44 6PY -13.09536 -25.49412 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PX 0.88243 -0.45327 0.00000 0.00000 0.00000
47 7PY 0.45327 0.88243 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 -0.09406 -0.18919
50 8YY 0.00000 0.00000 0.00000 0.09406 0.18919
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 -0.10861 0.00000 0.00000
53 8XZ 0.42145 -0.21648 0.00000 0.00000 0.00000
54 8YZ 0.21648 0.42145 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00000 0.13508 -1.40863
56 9YY 0.00000 0.00000 0.00000 -0.13508 1.40863
57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.15598 0.00000 0.00000
59 9XZ 2.99346 -1.53763 0.00000 0.00000 0.00000
60 9YZ 1.53763 2.99346 0.00000 0.00000 0.00000
61 10XXX 8.96019 -4.60251 0.00000 0.00000 0.00000
62 10YYY 4.60251 8.96019 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 10XYY 4.00712 -2.05830 0.00000 0.00000 0.00000
65 10XXY 2.05830 4.00712 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00000 0.55598 1.24123
67 10XZZ 3.79917 -1.95149 0.00000 0.00000 0.00000
68 10YZZ 1.95149 3.79917 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00000 -0.55598 -1.24123
70 10XYZ 0.00000 0.00000 0.64199 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 6.68204 6.77441 6.92303 6.92303 6.98548
1 1 H 1S 0.00000 -0.50862 0.00000 0.00000 0.00000
2 2S 0.00000 24.47658 0.00000 0.00000 0.00000
3 3S 0.00000 15.15902 0.00000 0.00000 0.00000
4 4S 0.00000 -1.39699 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00001 -0.59142
6 5PY 0.00000 0.00000 0.00001 0.00000 0.33269
7 5PZ 0.00000 0.24429 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00002 -0.00004 0.11674
9 6PY 0.00000 0.00000 -0.00004 -0.00002 -0.06567
10 6PZ 0.00000 13.89317 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.08010
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.04506
13 7PZ 0.00000 3.42043 0.00000 0.00000 0.00000
14 8XX 0.00000 -0.86471 0.00000 0.00000 0.00000
15 8YY 0.00000 -0.86471 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.80119 0.00000 0.00000 0.00000
17 8XY 0.21846 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 -0.35443
19 8YZ 0.00000 0.00000 0.00000 0.00000 0.19937
20 9XX 0.00000 -1.73277 0.00000 0.00000 0.00000
21 9YY 0.00000 -1.73277 0.00000 0.00000 0.00000
22 9ZZ 0.00000 1.63959 0.00000 0.00000 0.00000
23 9XY 1.62654 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00000 1.10113
25 9YZ 0.00000 0.00000 0.00000 0.00000 -0.61941
26 10XXX 0.00000 0.00000 0.33501 -0.74917 -0.83003
27 10YYY 0.00000 0.00000 -0.74917 -0.33501 0.46691
28 10ZZZ 0.00000 -1.49067 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.44947 1.00514 -0.37120
30 10XXY 0.00000 0.00000 1.00514 0.44947 0.20881
31 10XXZ 0.00000 -1.73783 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00001 1.10993
33 10YZZ 0.00000 0.00000 0.00001 0.00000 -0.62436
34 10YYZ 0.00000 -1.73783 0.00000 0.00000 0.00000
35 10XYZ 1.43325 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.50862 0.00000 0.00000 0.00000
37 2S 0.00000 -24.47658 0.00000 0.00000 0.00000
38 3S 0.00000 -15.15902 0.00000 0.00000 0.00000
39 4S 0.00000 1.39699 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -0.00001 -0.59142
41 5PY 0.00000 0.00000 -0.00001 0.00000 0.33269
42 5PZ 0.00000 0.24429 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -0.00002 0.00004 0.11674
44 6PY 0.00000 0.00000 0.00004 0.00002 -0.06567
45 6PZ 0.00000 13.89317 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 0.08010
47 7PY 0.00000 0.00000 0.00000 0.00000 -0.04506
48 7PZ 0.00000 3.42043 0.00000 0.00000 0.00000
49 8XX 0.00000 0.86471 0.00000 0.00000 0.00000
50 8YY 0.00000 0.86471 0.00000 0.00000 0.00000
51 8ZZ 0.00000 -0.80119 0.00000 0.00000 0.00000
52 8XY -0.21846 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.35443
54 8YZ 0.00000 0.00000 0.00000 0.00000 -0.19937
55 9XX 0.00000 1.73277 0.00000 0.00000 0.00000
56 9YY 0.00000 1.73277 0.00000 0.00000 0.00000
57 9ZZ 0.00000 -1.63959 0.00000 0.00000 0.00000
58 9XY -1.62654 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 -1.10113
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.61941
61 10XXX 0.00000 0.00000 -0.33501 0.74917 -0.83003
62 10YYY 0.00000 0.00000 0.74917 0.33501 0.46691
63 10ZZZ 0.00000 -1.49067 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.44947 -1.00514 -0.37120
65 10XXY 0.00000 0.00000 -1.00514 -0.44947 0.20881
66 10XXZ 0.00000 -1.73783 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.00001 1.10993
68 10YZZ 0.00000 0.00000 -0.00001 0.00000 -0.62436
69 10YYZ 0.00000 -1.73783 0.00000 0.00000 0.00000
70 10XYZ 1.43324 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 6.98548 7.05982 7.26688 7.26688 7.65506
1 1 H 1S 0.00000 0.53503 0.00000 0.00000 0.00000
2 2S 0.00000 -7.72603 0.00000 0.00000 0.00000
3 3S 0.00000 -1.81584 0.00000 0.00000 0.00000
4 4S 0.00000 0.29443 0.00000 0.00000 0.00000
5 5PX -0.33269 0.00000 -2.12660 1.36534 0.00000
6 5PY -0.59142 0.00000 -1.36534 -2.12660 0.00000
7 5PZ 0.00000 -3.21262 0.00000 0.00000 0.00000
8 6PX 0.06567 0.00000 18.50558 -11.88114 0.00000
9 6PY 0.11674 0.00000 11.88114 18.50558 0.00000
10 6PZ 0.00000 13.59669 0.00000 0.00000 0.00000
11 7PX 0.04506 0.00000 1.43079 -0.91861 0.00000
12 7PY 0.08010 0.00000 0.91861 1.43079 0.00000
13 7PZ 0.00000 0.86031 0.00000 0.00000 0.00000
14 8XX 0.00000 0.36172 0.00000 0.00000 0.70624
15 8YY 0.00000 0.36172 0.00000 0.00000 -0.70624
16 8ZZ 0.00000 1.38693 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.19937 0.00000 1.13703 -0.73001 0.00000
19 8YZ -0.35443 0.00000 0.73001 1.13703 0.00000
20 9XX 0.00000 0.61556 0.00000 0.00000 -0.27091
21 9YY 0.00000 0.61556 0.00000 0.00000 0.27091
22 9ZZ 0.00000 5.78980 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.61941 0.00000 4.53313 -2.91041 0.00000
25 9YZ 1.10113 0.00000 2.91041 4.53313 0.00000
26 10XXX -0.46691 0.00000 -4.82387 3.09707 0.00000
27 10YYY -0.83003 0.00000 -3.09707 -4.82387 0.00000
28 10ZZZ 0.00000 -2.40647 0.00000 0.00000 0.00000
29 10XYY -0.20881 0.00000 -2.15730 1.38505 0.00000
30 10XXY -0.37120 0.00000 -1.38505 -2.15730 0.00000
31 10XXZ 0.00000 -2.26796 0.00000 0.00000 -0.34140
32 10XZZ 0.62436 0.00000 -0.22542 0.14473 0.00000
33 10YZZ 1.10993 0.00000 -0.14473 -0.22542 0.00000
34 10YYZ 0.00000 -2.26796 0.00000 0.00000 0.34140
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.53503 0.00000 0.00000 0.00000
37 2S 0.00000 -7.72603 0.00000 0.00000 0.00000
38 3S 0.00000 -1.81584 0.00000 0.00000 0.00000
39 4S 0.00000 0.29443 0.00000 0.00000 0.00000
40 5PX -0.33269 0.00000 2.12660 -1.36534 0.00000
41 5PY -0.59142 0.00000 1.36534 2.12660 0.00000
42 5PZ 0.00000 3.21262 0.00000 0.00000 0.00000
43 6PX 0.06567 0.00000 -18.50558 11.88114 0.00000
44 6PY 0.11674 0.00000 -11.88114 -18.50558 0.00000
45 6PZ 0.00000 -13.59669 0.00000 0.00000 0.00000
46 7PX 0.04506 0.00000 -1.43079 0.91861 0.00000
47 7PY 0.08010 0.00000 -0.91861 -1.43079 0.00000
48 7PZ 0.00000 -0.86031 0.00000 0.00000 0.00000
49 8XX 0.00000 0.36172 0.00000 0.00000 0.70624
50 8YY 0.00000 0.36172 0.00000 0.00000 -0.70624
51 8ZZ 0.00000 1.38693 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.19937 0.00000 1.13703 -0.73001 0.00000
54 8YZ 0.35443 0.00000 0.73001 1.13703 0.00000
55 9XX 0.00000 0.61556 0.00000 0.00000 -0.27091
56 9YY 0.00000 0.61556 0.00000 0.00000 0.27091
57 9ZZ 0.00000 5.78980 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.61941 0.00000 4.53313 -2.91041 0.00000
60 9YZ -1.10113 0.00000 2.91041 4.53313 0.00000
61 10XXX -0.46691 0.00000 4.82387 -3.09707 0.00000
62 10YYY -0.83003 0.00000 3.09707 4.82387 0.00000
63 10ZZZ 0.00000 2.40647 0.00000 0.00000 0.00000
64 10XYY -0.20881 0.00000 2.15730 -1.38505 0.00000
65 10XXY -0.37120 0.00000 1.38505 2.15730 0.00000
66 10XXZ 0.00000 2.26796 0.00000 0.00000 0.34140
67 10XZZ 0.62436 0.00000 0.22542 -0.14473 0.00000
68 10YZZ 1.10993 0.00000 0.14473 0.22542 0.00000
69 10YYZ 0.00000 2.26796 0.00000 0.00000 -0.34140
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 7.65507 8.62963 8.72966 8.91500 8.91500
1 1 H 1S 0.00000 -0.52053 -0.18797 0.00000 0.00000
2 2S 0.00000 -2.56884 78.17725 0.00000 0.00000
3 3S 0.00000 0.86904 10.81781 0.00000 0.00000
4 4S 0.00000 -0.08793 0.28036 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -1.23200 -0.01376
6 5PY 0.00000 0.00000 0.00000 0.01376 -1.23200
7 5PZ 0.00000 -1.01722 -2.86583 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 5.74808 0.06420
9 6PY 0.00000 0.00000 0.00000 -0.06420 5.74808
10 6PZ 0.00000 4.20824 51.03794 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.39948 -0.00446
12 7PY 0.00000 0.00000 0.00000 0.00446 -0.39948
13 7PZ 0.00000 1.20643 4.39289 0.00000 0.00000
14 8XX 0.00000 0.47303 -0.68111 0.00000 0.00000
15 8YY 0.00000 0.47303 -0.68111 0.00000 0.00000
16 8ZZ 0.00000 -0.31724 2.57798 0.00000 0.00000
17 8XY 0.81549 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.27718 0.00310
19 8YZ 0.00000 0.00000 0.00000 -0.00310 0.27718
20 9XX 0.00000 -0.78085 2.41107 0.00000 0.00000
21 9YY 0.00000 -0.78085 2.41107 0.00000 0.00000
22 9ZZ 0.00000 2.09348 9.53874 0.00000 0.00000
23 9XY -0.31282 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.15953 0.00178
25 9YZ 0.00000 0.00000 0.00000 -0.00178 0.15953
26 10XXX 0.00000 0.00000 0.00000 -3.43491 -0.03837
27 10YYY 0.00000 0.00000 0.00000 0.03837 -3.43491
28 10ZZZ 0.00000 -0.33335 -9.09260 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -1.53614 -0.01716
30 10XXY 0.00000 0.00000 0.00000 0.01716 -1.53614
31 10XXZ 0.00000 -0.67244 -2.91605 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.98426 -0.01099
33 10YZZ 0.00000 0.00000 0.00000 0.01099 -0.98426
34 10YYZ 0.00000 -0.67244 -2.91605 0.00000 0.00000
35 10XYZ -0.39422 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 -0.52053 0.18797 0.00000 0.00000
37 2S 0.00000 -2.56884 -78.17725 0.00000 0.00000
38 3S 0.00000 0.86904 -10.81781 0.00000 0.00000
39 4S 0.00000 -0.08793 -0.28036 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -1.23200 -0.01376
41 5PY 0.00000 0.00000 0.00000 0.01376 -1.23200
42 5PZ 0.00000 1.01722 -2.86583 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 5.74808 0.06420
44 6PY 0.00000 0.00000 0.00000 -0.06420 5.74808
45 6PZ 0.00000 -4.20824 51.03794 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.39948 -0.00446
47 7PY 0.00000 0.00000 0.00000 0.00446 -0.39948
48 7PZ 0.00000 -1.20643 4.39289 0.00000 0.00000
49 8XX 0.00000 0.47303 0.68111 0.00000 0.00000
50 8YY 0.00000 0.47303 0.68111 0.00000 0.00000
51 8ZZ 0.00000 -0.31724 -2.57798 0.00000 0.00000
52 8XY 0.81549 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.27718 -0.00310
54 8YZ 0.00000 0.00000 0.00000 0.00310 -0.27718
55 9XX 0.00000 -0.78085 -2.41107 0.00000 0.00000
56 9YY 0.00000 -0.78085 -2.41107 0.00000 0.00000
57 9ZZ 0.00000 2.09348 -9.53874 0.00000 0.00000
58 9XY -0.31282 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.15953 -0.00178
60 9YZ 0.00000 0.00000 0.00000 0.00178 -0.15953
61 10XXX 0.00000 0.00000 0.00000 -3.43491 -0.03837
62 10YYY 0.00000 0.00000 0.00000 0.03837 -3.43491
63 10ZZZ 0.00000 0.33335 -9.09260 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -1.53614 -0.01716
65 10XXY 0.00000 0.00000 0.00000 0.01716 -1.53614
66 10XXZ 0.00000 0.67244 -2.91605 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.98426 -0.01099
68 10YZZ 0.00000 0.00000 0.00000 0.01099 -0.98426
69 10YYZ 0.00000 0.67244 -2.91605 0.00000 0.00000
70 10XYZ 0.39422 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 9.42640 9.91369 9.91369 10.51675 10.51675
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2 2S -2.64302 0.00000 0.00000 0.00000 0.00000
3 3S 0.97737 0.00000 0.00000 0.00000 0.00000
4 4S -0.15404 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -3.18259 2.06862 -0.40228 -0.81896
6 5PY 0.00000 -2.06862 -3.18259 -0.81896 0.40228
7 5PZ -3.45541 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 14.73485 -9.57737 -0.59865 -1.21873
9 6PY 0.00000 9.57737 14.73485 -1.21873 0.59865
10 6PZ 15.73109 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.57864 0.37611 0.04881 0.09936
12 7PY 0.00000 -0.37611 -0.57864 0.09936 -0.04881
13 7PZ -0.01779 0.00000 0.00000 0.00000 0.00000
14 8XX 0.14038 0.00000 0.00000 0.00000 0.00000
15 8YY 0.14038 0.00000 0.00000 0.00000 0.00000
16 8ZZ -0.48792 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.30736 0.19978 0.28554 0.58131
19 8YZ 0.00000 -0.19978 -0.30736 0.58131 -0.28554
20 9XX -0.74668 0.00000 0.00000 0.00000 0.00000
21 9YY -0.74668 0.00000 0.00000 0.00000 0.00000
22 9ZZ 2.39544 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 1.28172 -0.83309 0.21379 0.43523
25 9YZ 0.00000 0.83309 1.28172 0.43523 -0.21379
26 10XXX 0.00000 -6.35122 4.12817 0.11676 0.23771
27 10YYY 0.00000 -4.12817 -6.35122 0.23771 -0.11676
28 10ZZZ -6.14669 0.00000 0.00000 0.00000 0.00000
29 10XYY 0.00000 -2.84035 1.84617 0.05222 0.10631
30 10XXY 0.00000 -1.84617 -2.84035 0.10631 -0.05222
31 10XXZ -3.19038 0.00000 0.00000 0.00000 0.00000
32 10XZZ 0.00000 -2.59568 1.68714 0.72658 1.47917
33 10YZZ 0.00000 -1.68714 -2.59568 1.47917 -0.72658
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35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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37 2S -2.64302 0.00000 0.00000 0.00000 0.00000
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39 4S -0.15404 0.00000 0.00000 0.00000 0.00000
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41 5PY 0.00000 2.06862 3.18259 -0.81896 0.40228
42 5PZ 3.45541 0.00000 0.00000 0.00000 0.00000
43 6PX 0.00000 -14.73485 9.57737 -0.59865 -1.21873
44 6PY 0.00000 -9.57737 -14.73485 -1.21873 0.59865
45 6PZ -15.73109 0.00000 0.00000 0.00000 0.00000
46 7PX 0.00000 0.57864 -0.37611 0.04881 0.09936
47 7PY 0.00000 0.37611 0.57864 0.09936 -0.04881
48 7PZ 0.01779 0.00000 0.00000 0.00000 0.00000
49 8XX 0.14038 0.00000 0.00000 0.00000 0.00000
50 8YY 0.14038 0.00000 0.00000 0.00000 0.00000
51 8ZZ -0.48792 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 -0.30736 0.19978 -0.28554 -0.58131
54 8YZ 0.00000 -0.19978 -0.30736 -0.58131 0.28554
55 9XX -0.74668 0.00000 0.00000 0.00000 0.00000
56 9YY -0.74668 0.00000 0.00000 0.00000 0.00000
57 9ZZ 2.39544 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 1.28172 -0.83309 -0.21379 -0.43523
60 9YZ 0.00000 0.83309 1.28172 -0.43523 0.21379
61 10XXX 0.00000 6.35122 -4.12817 0.11676 0.23771
62 10YYY 0.00000 4.12817 6.35122 0.23771 -0.11676
63 10ZZZ 6.14669 0.00000 0.00000 0.00000 0.00000
64 10XYY 0.00000 2.84035 -1.84617 0.05222 0.10631
65 10XXY 0.00000 1.84617 2.84035 0.10631 -0.05222
66 10XXZ 3.19038 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 2.59568 -1.68714 0.72658 1.47917
68 10YZZ 0.00000 1.68714 2.59568 1.47917 -0.72658
69 10YYZ 3.19038 0.00000 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
V V V V V
Eigenvalues -- 11.05811 11.12910 11.12912 13.33630 13.56511
1 1 H 1S 0.00245 0.00000 0.00000 -0.40964 -0.62906
2 2S 20.63866 0.00000 0.00000 52.05398 7.92461
3 3S 20.51947 0.00000 0.00000 15.53235 2.06570
4 4S -0.31562 0.00000 0.00000 -0.97451 -0.29136
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 3.27820 0.00000 0.00000 1.02270 0.36788
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 -3.94514 0.00000 0.00000 26.79053 -2.65356
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 6.17491 0.00000 0.00000 4.06997 -0.27625
14 8XX -0.62610 1.46729 0.00000 -2.65415 -1.58053
15 8YY -0.62610 -1.46729 0.00000 -2.65415 -1.58053
16 8ZZ 0.68376 0.00000 0.00000 0.74594 -3.32810
17 8XY 0.00000 0.00000 1.69428 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
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21 9YY -1.49766 -0.59091 0.00000 -1.32897 -1.40369
22 9ZZ 1.34570 0.00000 0.00000 3.60341 -2.93436
23 9XY 0.00000 0.00000 0.68233 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
28 10ZZZ 7.05410 0.00000 0.00000 -3.17486 -0.60765
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30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
31 10XXZ 2.61408 1.20155 0.00000 -1.77892 0.34821
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33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10YYZ 2.61408 -1.20155 0.00000 -1.77892 0.34821
35 10XYZ 0.00000 0.00000 1.38743 0.00000 0.00000
36 2 H 1S -0.00245 0.00000 0.00000 0.40964 -0.62906
37 2S -20.63866 0.00000 0.00000 -52.05398 7.92461
38 3S -20.51947 0.00000 0.00000 -15.53235 2.06570
39 4S 0.31562 0.00000 0.00000 0.97451 -0.29136
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42 5PZ 3.27820 0.00000 0.00000 1.02270 -0.36788
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45 6PZ -3.94514 0.00000 0.00000 26.79053 2.65356
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47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ 6.17491 0.00000 0.00000 4.06997 0.27625
49 8XX 0.62610 -1.46729 0.00000 2.65415 -1.58053
50 8YY 0.62610 1.46729 0.00000 2.65415 -1.58053
51 8ZZ -0.68376 0.00000 0.00000 -0.74594 -3.32810
52 8XY 0.00000 0.00000 -1.69428 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 1.49766 -0.59091 0.00000 1.32897 -1.40369
56 9YY 1.49766 0.59091 0.00000 1.32897 -1.40369
57 9ZZ -1.34570 0.00000 0.00000 -3.60341 -2.93436
58 9XY 0.00000 0.00000 -0.68233 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 7.05410 0.00000 0.00000 -3.17486 0.60765
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 2.61408 1.20155 0.00000 -1.77892 -0.34821
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 2.61408 -1.20155 0.00000 -1.77892 -0.34821
70 10XYZ 0.00000 0.00000 1.38743 0.00000 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 14.94192 14.94192 18.08758 27.19576 34.03297
1 1 H 1S 0.00000 0.00000 0.59379 -5.16002 -6.19554
2 2S 0.00000 0.00000 127.53973 9.20498 8.09065
3 3S 0.00000 0.00000 13.43186 2.70325 0.38234
4 4S 0.00000 0.00000 1.94410 -0.32049 -1.06842
5 5PX -1.37289 3.10795 0.00000 0.00000 0.00000
6 5PY 3.10795 1.37289 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -22.01494 0.67495 -2.62136
8 6PX -1.41377 3.20052 0.00000 0.00000 0.00000
9 6PY 3.20052 1.41377 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 124.43022 -1.05777 -0.73805
11 7PX -0.47995 1.08651 0.00000 0.00000 0.00000
12 7PY 1.08651 0.47995 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 8.00593 1.04589 -1.21932
14 8XX 0.00000 0.00000 -1.16311 -3.31407 -3.03331
15 8YY 0.00000 0.00000 -1.16311 -3.31407 -3.03331
16 8ZZ 0.00000 0.00000 1.59870 -1.79380 -4.88123
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -1.43217 3.24217 0.00000 0.00000 0.00000
19 8YZ 3.24217 1.43217 0.00000 0.00000 0.00000
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21 9YY 0.00000 0.00000 10.41217 -2.41570 -2.57877
22 9ZZ 0.00000 0.00000 25.07401 -0.87745 -2.96511
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ -0.87664 1.98454 0.00000 0.00000 0.00000
25 9YZ 1.98454 0.87664 0.00000 0.00000 0.00000
26 10XXX -0.23791 0.53857 0.00000 0.00000 0.00000
27 10YYY 0.53857 0.23791 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 -33.35079 2.21870 -0.45704
29 10XYY -0.10639 0.24086 0.00000 0.00000 0.00000
30 10XXY 0.24086 0.10639 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 -15.95413 0.34287 0.27371
32 10XZZ -0.85779 1.94188 0.00000 0.00000 0.00000
33 10YZZ 1.94188 0.85779 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 -15.95413 0.34287 0.27371
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 -0.59379 -5.16002 6.19554
37 2S 0.00000 0.00000-127.53973 9.20498 -8.09065
38 3S 0.00000 0.00000 -13.43186 2.70325 -0.38234
39 4S 0.00000 0.00000 -1.94410 -0.32049 1.06842
40 5PX 1.37289 -3.10795 0.00000 0.00000 0.00000
41 5PY -3.10795 -1.37289 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 -22.01494 -0.67495 -2.62136
43 6PX 1.41377 -3.20052 0.00000 0.00000 0.00000
44 6PY -3.20052 -1.41377 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 124.43022 1.05777 -0.73805
46 7PX 0.47995 -1.08651 0.00000 0.00000 0.00000
47 7PY -1.08651 -0.47995 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 8.00593 -1.04589 -1.21932
49 8XX 0.00000 0.00000 1.16311 -3.31407 3.03331
50 8YY 0.00000 0.00000 1.16311 -3.31407 3.03331
51 8ZZ 0.00000 0.00000 -1.59870 -1.79380 4.88123
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ -1.43217 3.24217 0.00000 0.00000 0.00000
54 8YZ 3.24217 1.43217 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 -10.41217 -2.41570 2.57877
56 9YY 0.00000 0.00000 -10.41217 -2.41570 2.57877
57 9ZZ 0.00000 0.00000 -25.07401 -0.87745 2.96511
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.87664 1.98454 0.00000 0.00000 0.00000
60 9YZ 1.98454 0.87664 0.00000 0.00000 0.00000
61 10XXX 0.23791 -0.53857 0.00000 0.00000 0.00000
62 10YYY -0.53857 -0.23791 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 -33.35079 -2.21870 -0.45704
64 10XYY 0.10639 -0.24086 0.00000 0.00000 0.00000
65 10XXY -0.24086 -0.10639 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 -15.95413 -0.34287 0.27371
67 10XZZ 0.85779 -1.94188 0.00000 0.00000 0.00000
68 10YZZ -1.94188 -0.85779 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 -15.95413 -0.34287 0.27371
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 H 1S 0.00861
2 2S 0.01919 0.04277
3 3S 0.02167 0.04830 0.05455
4 4S 0.00643 0.01433 0.01618 0.00480
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 0.00126 0.00282 0.00318 0.00094 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 -0.00128 -0.00285 -0.00321 -0.00095 0.00000
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12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00068 0.00151 0.00170 0.00050 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 0.00034 0.00075 0.00084 0.00025 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
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20 9XX 0.00016 0.00035 0.00039 0.00012 0.00000
21 9YY 0.00016 0.00035 0.00039 0.00012 0.00000
22 9ZZ -0.00061 -0.00136 -0.00154 -0.00046 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10ZZZ 0.00067 0.00150 0.00169 0.00050 0.00000
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30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
31 10XXZ 0.00031 0.00069 0.00078 0.00023 0.00000
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34 10YYZ 0.00031 0.00069 0.00078 0.00023 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00861 0.01919 0.02167 0.00643 0.00000
37 2S 0.01919 0.04277 0.04830 0.01433 0.00000
38 3S 0.02167 0.04830 0.05455 0.01618 0.00000
39 4S 0.00643 0.01433 0.01618 0.00480 0.00000
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42 5PZ -0.00126 -0.00282 -0.00318 -0.00094 0.00000
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48 7PZ -0.00068 -0.00151 -0.00170 -0.00050 0.00000
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52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
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55 9XX 0.00016 0.00035 0.00039 0.00012 0.00000
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58 9XY 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 -0.00031 -0.00069 -0.00078 -0.00023 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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6 5PY 0.00000
7 5PZ 0.00000 0.00019
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9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.00019 0.00000 0.00000 0.00019
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 0.00010 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 -0.00005
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
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69 10YYZ 0.00000 -0.00005 0.00000 0.00000 0.00005
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
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14 8XX 0.00000 0.00000 0.00001 0.00000
15 8YY 0.00000 0.00000 0.00001 0.00000 0.00000
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38 3S 0.00000 0.00000 0.00170 0.00017 0.00017
39 4S 0.00000 0.00000 0.00050 0.00005 0.00005
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41 42 43 44 45
41 5PY 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
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56 9YY 0.00000 -0.00002 0.00000 0.00000 0.00002
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51 52 53 54 55
51 8ZZ 0.00001
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61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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61 62 63 64 65
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Full Mulliken population analysis:
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1 1 H 1S 0.01721
2 2S 0.02733 0.08555
3 3S 0.01663 0.07699 0.10910
4 4S 0.00242 0.01343 0.02651 0.00960
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70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
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70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PX 0.00000
12 7PY 0.00000 0.00000
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70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 8ZZ 0.00003
17 8XY 0.00000 0.00000
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20 9XX 0.00000 0.00000 0.00000 0.00000 0.00001
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21 9YY 0.00001
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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 0.00000 -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 0.00000 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 0.00000 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 0.00011
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 0.00002 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 0.00002 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00084 0.00000 0.00000
37 2S 0.00000 0.00000 0.00169 0.00000 0.00000
38 3S 0.00000 0.00000 0.00080 0.00000 0.00000
39 4S 0.00000 0.00000 0.00006 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 -0.00003 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 0.00005 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 -0.00004 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 0.00002 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 0.00000 0.00000 0.00000
56 9YY 0.00000 0.00000 0.00000 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 -0.00002 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 0.00002
32 10XZZ 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000
34 10YYZ 0.00001 0.00000 0.00000 0.00002
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00013 0.00000 0.00000 0.00013 0.00000
37 2S 0.00049 0.00000 0.00000 0.00049 0.00000
38 3S 0.00027 0.00000 0.00000 0.00027 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 0.00000 0.00000 0.00000 0.00000 0.00000
56 9YY 0.00000 0.00000 0.00000 0.00000 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 0.01721
37 2S 0.02733 0.08555
38 3S 0.01663 0.07699 0.10910
39 4S 0.00242 0.01343 0.02651 0.00960
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 0.00021 0.00017 0.00003 0.00000
50 8YY 0.00006 0.00021 0.00017 0.00003 0.00000
51 8ZZ 0.00029 0.00106 0.00086 0.00014 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00004 0.00036 0.00056 0.00012 0.00000
56 9YY 0.00004 0.00036 0.00056 0.00012 0.00000
57 9ZZ -0.00016 -0.00142 -0.00218 -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 0.00000 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 0.00037
43 6PX 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000
45 6PZ 0.00000 -0.00028 0.00000 0.00000 0.00038
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 0.00006 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 0.00011 0.00000 0.00000 -0.00018
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 -0.00006
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 -0.00006
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 0.00011
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 0.00007 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 0.00009
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 0.00011
64 10XYY 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00002 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00002 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 10XXZ 0.00002
67 10XZZ 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000
69 10YYZ 0.00001 0.00000 0.00000 0.00002
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 H 1S 0.10056 0.05028 0.05028 0.00000
2 2S 0.35945 0.17972 0.17972 0.00000
3 3S 0.43135 0.21568 0.21568 0.00000
4 4S 0.10102 0.05051 0.05051 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00449 0.00224 0.00224 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00699 -0.00350 -0.00350 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00367 0.00183 0.00183 0.00000
14 8XX 0.00078 0.00039 0.00039 0.00000
15 8YY 0.00078 0.00039 0.00039 0.00000
16 8ZZ 0.00456 0.00228 0.00228 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 0.00197 0.00099 0.00099 0.00000
21 9YY 0.00197 0.00099 0.00099 0.00000
22 9ZZ -0.00910 -0.00455 -0.00455 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 0.00353 0.00177 0.00177 0.00000
29 10XYY 0.00000 0.00000 0.00000 0.00000
30 10XXY 0.00000 0.00000 0.00000 0.00000
31 10XXZ 0.00098 0.00049 0.00049 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00098 0.00049 0.00049 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.10056 0.05028 0.05028 0.00000
37 2S 0.35945 0.17972 0.17972 0.00000
38 3S 0.43135 0.21568 0.21568 0.00000
39 4S 0.10102 0.05051 0.05051 0.00000
40 5PX 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00449 0.00224 0.00224 0.00000
43 6PX 0.00000 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000
45 6PZ -0.00699 -0.00350 -0.00350 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00367 0.00183 0.00183 0.00000
49 8XX 0.00078 0.00039 0.00039 0.00000
50 8YY 0.00078 0.00039 0.00039 0.00000
51 8ZZ 0.00456 0.00228 0.00228 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 0.00197 0.00099 0.00099 0.00000
56 9YY 0.00197 0.00099 0.00099 0.00000
57 9ZZ -0.00910 -0.00455 -0.00455 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 0.00353 0.00177 0.00177 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00098 0.00049 0.00049 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00098 0.00049 0.00049 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 H 0.550920 0.449080
2 H 0.449080 0.550920
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>= 4.5034
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= -1.7209 YY= -1.7209 ZZ= -1.4145
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1021 YY= -0.1021 ZZ= 0.2043
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0609 XYY= 0.0000
XXY= 0.0000 XXZ= -0.4302 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.4302 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1.4809 YYYY= -1.4809 ZZZZ= -2.2821 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.4936 XXZZ= -0.6514 YYZZ= -0.6514
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.058354417180D+00 E-N=-4.342505157889D+00 KE= 1.462387282779D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -0.571744 0.731194
2 V 0.110376 0.216328
3 V 0.143169 0.324424
4 V 0.381404 0.575935
5 V 0.381404 0.575935
6 V 0.473696 0.748600
7 V 0.695039 0.872463
8 V 0.702215 0.820860
9 V 0.702215 0.820860
10 V 0.894997 1.280066
11 V 0.992799 1.127095
12 V 1.395921 1.894062
13 V 1.575236 1.942062
14 V 1.575236 1.942062
15 V 1.849545 2.110419
16 V 1.849545 2.110419
17 V 2.020194 2.371988
18 V 2.089334 2.327786
19 V 2.089334 2.327786
20 V 2.423328 2.617762
21 V 2.423328 2.617762
22 V 2.479875 2.702666
23 V 2.479875 2.702666
24 V 2.655428 2.841269
25 V 2.676275 3.314241
26 V 3.128510 3.955297
27 V 3.626552 3.936623
28 V 3.704329 3.995987
29 V 3.704329 3.995987
30 V 4.005429 4.552617
31 V 4.005429 4.552617
32 V 4.929438 5.496303
33 V 5.455468 5.867076
34 V 5.568368 5.982495
35 V 5.568368 5.982495
36 V 5.597862 6.055914
37 V 5.597862 6.055914
38 V 6.680254 7.212155
39 V 6.680254 7.212156
40 V 6.682041 7.073519
41 V 6.682041 7.073518
42 V 6.774413 7.883373
43 V 6.923026 7.292898
44 V 6.923026 7.292898
45 V 6.985481 7.444505
46 V 6.985481 7.444505
47 V 7.059821 7.889892
48 V 7.266880 7.652338
49 V 7.266880 7.652338
50 V 7.655058 8.306885
51 V 7.655065 8.306885
52 V 8.629633 9.919399
53 V 8.729660 9.343198
54 V 8.915000 9.882640
55 V 8.915000 9.882640
56 V 9.426403 10.232632
57 V 9.913693 10.674335
58 V 9.913693 10.674335
59 V 10.516745 11.321391
60 V 10.516745 11.321391
61 V 11.058115 11.861484
62 V 11.129104 11.847037
63 V 11.129119 11.847037
64 V 13.336304 14.931852
65 V 13.565109 14.947365
66 V 14.941915 15.944343
67 V 14.941915 15.944343
68 V 18.087582 19.302724
69 V 27.195758 31.089449
70 V 34.032972 38.949153
Orbital energies and kinetic energies (beta):
1 2
1 O -0.571744 0.731194
2 V 0.110376 0.216328
3 V 0.143169 0.324424
4 V 0.381404 0.575935
5 V 0.381404 0.575935
6 V 0.473696 0.748600
7 V 0.695039 0.872463
8 V 0.702215 0.820860
9 V 0.702215 0.820860
10 V 0.894997 1.280066
11 V 0.992799 1.127095
12 V 1.395921 1.894062
13 V 1.575236 1.942062
14 V 1.575236 1.942062
15 V 1.849545 2.110419
16 V 1.849545 2.110419
17 V 2.020194 2.371988
18 V 2.089334 2.327786
19 V 2.089334 2.327786
20 V 2.423328 2.617762
21 V 2.423328 2.617762
22 V 2.479875 2.702666
23 V 2.479875 2.702666
24 V 2.655428 2.841269
25 V 2.676275 3.314241
26 V 3.128510 3.955297
27 V 3.626552 3.936623
28 V 3.704329 3.995987
29 V 3.704329 3.995987
30 V 4.005429 4.552617
31 V 4.005429 4.552617
32 V 4.929438 5.496303
33 V 5.455468 5.867076
34 V 5.568368 5.982495
35 V 5.568368 5.982495
36 V 5.597862 6.055914
37 V 5.597862 6.055914
38 V 6.680254 7.212155
39 V 6.680254 7.212156
40 V 6.682041 7.073519
41 V 6.682041 7.073518
42 V 6.774413 7.883373
43 V 6.923026 7.292898
44 V 6.923026 7.292898
45 V 6.985481 7.444505
46 V 6.985481 7.444505
47 V 7.059821 7.889892
48 V 7.266880 7.652338
49 V 7.266880 7.652338
50 V 7.655058 8.306885
51 V 7.655065 8.306885
52 V 8.629633 9.919399
53 V 8.729660 9.343198
54 V 8.915000 9.882640
55 V 8.915000 9.882640
56 V 9.426403 10.232632
57 V 9.913693 10.674335
58 V 9.913693 10.674335
59 V 10.516745 11.321391
60 V 10.516745 11.321391
61 V 11.058115 11.861484
62 V 11.129104 11.847037
63 V 11.129119 11.847037
64 V 13.336304 14.931852
65 V 13.565109 14.947365
66 V 14.941915 15.944343
67 V 14.941915 15.944343
68 V 18.087582 19.302724
69 V 27.195758 31.089449
70 V 34.032972 38.949153
Total kinetic energy from orbitals= 1.462387282779D+00
Leave Link 601 at Mon Jan 11 09:36:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 1 1.039349
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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 0.550000( 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 Mon Jan 11 09:36:25 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=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:36:25 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 9.95D-06 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Mon Jan 11 09:36:26 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:36:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:36:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:36:26 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=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= -1.13257805153080
DIIS: error= 1.10D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13257805153080 IErMin= 1 ErrMin= 1.10D-02
ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-03 BMatP= 5.08D-03
IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Recover alternate guess density for next cycle.
RMSDP=4.92D-04 MaxDP=7.58D-03 OVMax= 0.00D+00
Cycle 2 Pass 0 IDiag 1:
E= -1.12115195075516 Delta-E= 0.011426100776 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 3.41D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -1.13257805153080 IErMin= 1 ErrMin= 1.10D-02
ErrMax= 3.41D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.63D-02 BMatP= 5.08D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.136D+01-0.358D+00
Coeff: 0.136D+01-0.358D+00
Gap= 0.668 Goal= None Shift= 0.000
Gap= 0.668 Goal= None Shift= 0.000
RMSDP=2.39D-03 MaxDP=6.26D-02 DE= 1.14D-02 OVMax= 7.12D-02
Cycle 3 Pass 0 IDiag 1:
E= -1.13330441393223 Delta-E= -0.012152463177 Rises=F Damp=F
DIIS: error= 5.16D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.13330441393223 IErMin= 3 ErrMin= 5.16D-04
ErrMax= 5.16D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.58D-06 BMatP= 5.08D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.679D-01 0.106D-01 0.106D+01
Coeff: -0.679D-01 0.106D-01 0.106D+01
Gap= 0.661 Goal= None Shift= 0.000
Gap= 0.661 Goal= None Shift= 0.000
RMSDP=1.87D-05 MaxDP=2.41D-04 DE=-1.22D-02 OVMax= 4.42D-04
Cycle 4 Pass 0 IDiag 1:
E= -1.13330553606714 Delta-E= -0.000001122135 Rises=F Damp=F
DIIS: error= 2.11D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.13330553606714 IErMin= 4 ErrMin= 2.11D-05
ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-08 BMatP= 9.58D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.466D-02-0.857D-03-0.801D-01 0.108D+01
Coeff: 0.466D-02-0.857D-03-0.801D-01 0.108D+01
Gap= 0.661 Goal= None Shift= 0.000
Gap= 0.661 Goal= None Shift= 0.000
RMSDP=8.84D-07 MaxDP=1.27D-05 DE=-1.12D-06 OVMax= 3.40D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 5 Pass 1 IDiag 1:
E= -1.13330412280241 Delta-E= 0.000001413265 Rises=F Damp=F
DIIS: error= 7.08D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13330412280241 IErMin= 1 ErrMin= 7.08D-06
ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-09 BMatP= 2.00D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.661 Goal= None Shift= 0.000
Gap= 0.661 Goal= None Shift= 0.000
RMSDP=8.84D-07 MaxDP=1.27D-05 DE= 1.41D-06 OVMax= 4.64D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.13330412299418 Delta-E= -0.000000000192 Rises=F Damp=F
DIIS: error= 2.81D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.13330412299418 IErMin= 2 ErrMin= 2.81D-07
ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.96D-12 BMatP= 2.00D-09
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= 0.661 Goal= None Shift= 0.000
Gap= 0.661 Goal= None Shift= 0.000
RMSDP=6.61D-08 MaxDP=9.32D-07 DE=-1.92D-10 OVMax= 5.28D-07
Cycle 7 Pass 1 IDiag 1:
E= -1.13330412299503 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.45D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.13330412299503 IErMin= 3 ErrMin= 2.45D-08
ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D-14 BMatP= 4.96D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.145D-02-0.417D-02 0.101D+01
Coeff: -0.145D-02-0.417D-02 0.101D+01
Gap= 0.661 Goal= None Shift= 0.000
Gap= 0.661 Goal= None Shift= 0.000
RMSDP=1.49D-09 MaxDP=2.43D-08 DE=-8.48D-13 OVMax= 3.61D-08
SCF Done: E(UBHandHLYP) = -1.13330412300 A.U. after 7 cycles
NFock= 7 Conv=0.15D-08 -V/T= 1.8218
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.379080751325D+00 PE=-4.171638370660D+00 EE= 6.971131170851D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:36:27 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 0.11483966D+03
**** Warning!!: The largest beta MO coefficient is 0.11483966D+03
Leave Link 801 at Mon Jan 11 09:36:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 5 was old state 6
New state 6 was old state 5
Excitation Energies [eV] at current iteration:
Root 1 : 12.949940559110240
Root 2 : 14.485877754531140
Root 3 : 14.687489313078250
Root 4 : 16.498622382426750
Root 5 : 18.536417258824630
Root 6 : 18.536417258834020
Root 7 : 21.358353857505890
Root 8 : 21.358353857512440
Root 9 : 21.488312915734750
Root 10 : 24.749875854129740
Iteration 2 Dimension 40 NMult 20 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001429428938270
Root 2 not converged, maximum delta is 0.007882625572619
Root 3 not converged, maximum delta is 0.005771314314376
Root 4 not converged, maximum delta is 0.012213464218385
Root 5 not converged, maximum delta is 0.124439419684782
Root 6 not converged, maximum delta is 0.124439419684740
Root 7 not converged, maximum delta is 0.154530993417122
Root 8 not converged, maximum delta is 0.154530993417061
Root 9 not converged, maximum delta is 0.024490347110954
Root 10 not converged, maximum delta is 0.038961931780753
Excitation Energies [eV] at current iteration:
Root 1 : 12.948593494483210 Change is -0.001347064627028
Root 2 : 14.454795692829790 Change is -0.031082061701353
Root 3 : 14.680243392327950 Change is -0.007245920750299
Root 4 : 16.437245650708170 Change is -0.061376731718577
Root 5 : 18.535814127486590 Change is -0.000603131338044
Root 6 : 18.535814127494920 Change is -0.000603131339104
Root 7 : 21.357231513497440 Change is -0.001122344008456
Root 8 : 21.357231513503350 Change is -0.001122344009084
Root 9 : 21.373828148628780 Change is -0.114484767105966
Root 10 : 24.508100060691060 Change is -0.241775793438683
Iteration 3 Dimension 60 NMult 40 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002231671458969
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001944434686885
New state 5 was old state 6
Root 5 not converged, maximum delta is 0.494180169986830
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.494180169987066
Root 7 not converged, maximum delta is 0.457119884121079
Root 8 not converged, maximum delta is 0.457119884120833
Root 9 not converged, maximum delta is 0.001214666838556
Root 10 not converged, maximum delta is 0.003777622443982
Excitation Energies [eV] at current iteration:
Root 1 : 12.948592765723220 Change is -0.000000728759984
Root 2 : 14.454574040359160 Change is -0.000221652470632
Root 3 : 14.680238907466460 Change is -0.000004484861487
Root 4 : 16.437038251940750 Change is -0.000207398767415
Root 5 : 18.535813481974860 Change is -0.000000645520059
Root 6 : 18.535813481976700 Change is -0.000000645509890
Root 7 : 21.357230368138150 Change is -0.000001145359286
Root 8 : 21.357230368142370 Change is -0.000001145360978
Root 9 : 21.373520752188310 Change is -0.000307396440472
Root 10 : 24.507480558605760 Change is -0.000619502085294
Iteration 4 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= 357157 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 0.273612531669648
Root 6 not converged, maximum delta is 0.273612531669850
Root 7 not converged, maximum delta is 0.108584206353012
Root 8 not converged, maximum delta is 0.108584206352810
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 12.948592765559270 Change is -0.000000000163960
Root 2 : 14.454571921096170 Change is -0.000002119262985
Root 3 : 14.680238906896800 Change is -0.000000000569662
Root 4 : 16.437036824893400 Change is -0.000001427047354
Root 5 : 18.535813481309330 Change is -0.000000000665530
Root 6 : 18.535813481317870 Change is -0.000000000658823
Root 7 : 21.357230368068840 Change is -0.000000000069309
Root 8 : 21.357230368075030 Change is -0.000000000067349
Root 9 : 21.373520729810390 Change is -0.000000022377921
Root 10 : 24.507480514126660 Change is -0.000000044479100
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=-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= 1.002 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= 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= 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= 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=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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= 1.003 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= 1.003 Y2= 0.003 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 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.9490 0.9006 0.3239
4 0.0000 0.0000 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 0.7830 0.7092 0.0000 1.1160 0.5839
8 0.7092 -0.7830 0.0000 1.1160 0.5839
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.6737 0.4539 0.2725
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 -0.5092 0.2592 0.3204
4 0.0000 0.0000 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 -0.5705 -0.5168 0.0000 0.5925 0.5033
8 -0.5168 0.5705 0.0000 0.5925 0.5033
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.6094 0.3714 0.2749
Ground to excited state transition 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 0.2685 -0.2965 0.0000
8 -0.2965 -0.2685 0.0000
9 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.5292 0.0000 0.0000 0.0000
4 -0.6617 -0.6617 -0.6048 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 -0.2965 -0.2685
8 0.0000 0.0000 0.0000 0.0000 -0.2685 0.2965
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.6334 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 -148.6904 148.6904 0.0000 0.0000
8 148.6904 -148.6904 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.4832 0.4832 0.3221
4 0.0000 0.0000 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 -0.4467 -0.3665 0.0000 0.8132 0.5421
8 -0.3665 -0.4467 0.0000 0.8132 0.5421
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.4106 0.4106 0.2737
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 12.9486 eV 95.75 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67937
1A -> 6A -0.19550
1B -> 2B 0.67937
1B -> 6B 0.19550
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.657452074016
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 14.4546 eV 85.78 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70204
1B -> 3B 0.70204
Excited state symmetry could not be determined.
Excited State 3: 1.000-?Sym 14.6802 eV 84.46 nm f=0.3239 <S**2>=0.000
1A -> 2A 0.70742
1B -> 2B 0.70742
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 16.4370 eV 75.43 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70758
1B -> 3B 0.70758
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 18.5358 eV 66.89 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.54084
1A -> 5A 0.45288
1B -> 5B -0.70506
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 18.5358 eV 66.89 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.45288
1A -> 5A -0.54084
1B -> 4B 0.70506
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 21.3572 eV 58.05 nm f=0.5839 <S**2>=0.000
1A -> 4A 0.48768
1A -> 5A 0.51273
1B -> 5B 0.70526
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 21.3572 eV 58.05 nm f=0.5839 <S**2>=0.000
1A -> 4A -0.51273
1A -> 5A 0.48768
1B -> 4B 0.70526
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 21.3735 eV 58.01 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.19768
1A -> 6A 0.67354
1B -> 2B 0.19768
1B -> 6B -0.67354
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 24.5075 eV 50.59 nm f=0.2725 <S**2>=0.000
1A -> 6A 0.70798
1B -> 6B 0.70798
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(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
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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 0.8819620143 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:36:37 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= 1.19D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:36:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:36:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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= -1.15241991795999
DIIS: error= 9.74D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15241991795999 IErMin= 1 ErrMin= 9.74D-03
ErrMax= 9.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-03 BMatP= 4.16D-03
IDIUse=3 WtCom= 9.03D-01 WtEn= 9.74D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 3.786 Goal= None Shift= 0.000
Gap= 3.786 Goal= None Shift= 0.000
GapD= 3.786 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.80D-04 MaxDP=2.91D-03 OVMax= 1.57D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.15305461262497 Delta-E= -0.000634694665 Rises=F Damp=F
DIIS: error= 8.44D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15305461262497 IErMin= 2 ErrMin= 8.44D-04
ErrMax= 8.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 4.16D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.44D-03
Coeff-Com: 0.157D-01 0.984D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.155D-01 0.984D+00
Gap= 0.640 Goal= None Shift= 0.000
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=1.25D-05 MaxDP=2.16D-04 DE=-6.35D-04 OVMax= 1.16D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.15305797776835 Delta-E= -0.000003365143 Rises=F Damp=F
DIIS: error= 6.15D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15305797776835 IErMin= 3 ErrMin= 6.15D-05
ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-08 BMatP= 1.39D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.403D-02-0.101D-01 0.101D+01
Coeff: -0.403D-02-0.101D-01 0.101D+01
Gap= 0.640 Goal= None Shift= 0.000
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=1.44D-06 MaxDP=2.47D-05 DE=-3.37D-06 OVMax= 7.78D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.15305725196137 Delta-E= 0.000000725807 Rises=F Damp=F
DIIS: error= 6.04D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15305725196137 IErMin= 1 ErrMin= 6.04D-06
ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 2.00D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.640 Goal= None Shift= 0.000
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=1.44D-06 MaxDP=2.47D-05 DE= 7.26D-07 OVMax= 5.63D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.15305725213489 Delta-E= -0.000000000174 Rises=F Damp=F
DIIS: error= 3.63D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15305725213489 IErMin= 2 ErrMin= 3.63D-07
ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-12 BMatP= 2.00D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.485D-01 0.105D+01
Coeff: -0.485D-01 0.105D+01
Gap= 0.640 Goal= None Shift= 0.000
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=3.53D-08 MaxDP=4.74D-07 DE=-1.74D-10 OVMax= 7.76D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.15305725213675 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.52D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15305725213675 IErMin= 3 ErrMin= 3.52D-08
ErrMax= 3.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-14 BMatP= 7.05D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.350D-02-0.113D+00 0.111D+01
Coeff: 0.350D-02-0.113D+00 0.111D+01
Gap= 0.640 Goal= None Shift= 0.000
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=2.20D-09 MaxDP=3.38D-08 DE=-1.86D-12 OVMax= 8.27D-08
SCF Done: E(UBHandHLYP) = -1.15305725214 A.U. after 6 cycles
NFock= 6 Conv=0.22D-08 -V/T= 1.8834
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.305271482560D+00 PE=-4.015801903896D+00 EE= 6.755111548827D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:36:39 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 0.93256562D+02
**** Warning!!: The largest beta MO coefficient is 0.93256562D+02
Leave Link 801 at Mon Jan 11 09:36:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 7 was old state 9
New state 8 was old state 7
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : 12.198840382986740
Root 2 : 14.137663169693170
Root 3 : 14.182047936368730
Root 4 : 16.140665704009360
Root 5 : 18.054728418810170
Root 6 : 18.054728418823760
Root 7 : 20.618914974418780
Root 8 : 20.903066132713870
Root 9 : 20.903066132727520
Root 10 : 23.908977201611180
Iteration 2 Dimension 40 NMult 20 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001682697784090
Root 2 not converged, maximum delta is 0.005868727836523
Root 3 not converged, maximum delta is 0.003259524779407
Root 4 not converged, maximum delta is 0.009156197272397
Root 5 not converged, maximum delta is 0.004142685674684
Root 6 not converged, maximum delta is 0.004142685674680
Root 7 not converged, maximum delta is 0.025249798746973
Root 8 not converged, maximum delta is 0.005124868181527
Root 9 not converged, maximum delta is 0.005124868181545
Root 10 not converged, maximum delta is 0.024554450943058
Excitation Energies [eV] at current iteration:
Root 1 : 12.197319942170000 Change is -0.001520440816747
Root 2 : 14.118114339115420 Change is -0.019548830577751
Root 3 : 14.178738546619250 Change is -0.003309389749489
Root 4 : 16.103301544539140 Change is -0.037364159470226
Root 5 : 18.054357556200980 Change is -0.000370862609195
Root 6 : 18.054357556214680 Change is -0.000370862609080
Root 7 : 20.587127385747200 Change is -0.031787588671575
Root 8 : 20.902576640875680 Change is -0.000489491838195
Root 9 : 20.902576640889390 Change is -0.000489491838128
Root 10 : 23.824853584215850 Change is -0.084123617395333
Iteration 3 Dimension 60 NMult 40 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001643769398945
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001369702613726
Root 5 not converged, maximum delta is 0.204243406319608
Root 6 not converged, maximum delta is 0.204243406319472
Root 7 not converged, maximum delta is 0.001039878678179
Root 8 not converged, maximum delta is 0.111474001017779
Root 9 not converged, maximum delta is 0.111474001017768
Root 10 not converged, maximum delta is 0.002410528609385
Excitation Energies [eV] at current iteration:
Root 1 : 12.197319245817260 Change is -0.000000696352739
Root 2 : 14.117966759857070 Change is -0.000147579258347
Root 3 : 14.178735513910170 Change is -0.000003032709076
Root 4 : 16.103183985936570 Change is -0.000117558602572
Root 5 : 18.054357174571110 Change is -0.000000381629863
Root 6 : 18.054357174582370 Change is -0.000000381632310
Root 7 : 20.586922745703020 Change is -0.000204640044183
Root 8 : 20.902575009026140 Change is -0.000001631849539
Root 9 : 20.902575009038780 Change is -0.000001631850608
Root 10 : 23.824422621865340 Change is -0.000430962350508
Iteration 4 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 not converged, maximum delta is 0.195521202504224
Root 6 not converged, maximum delta is 0.195521202504110
Root 7 has converged.
Root 8 not converged, maximum delta is 0.115095961202292
Root 9 not converged, maximum delta is 0.115095961202446
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 12.197319245603730 Change is -0.000000000213528
Root 2 : 14.117965483295900 Change is -0.000001276561169
Root 3 : 14.178735513796370 Change is -0.000000000113795
Root 4 : 16.103183193505050 Change is -0.000000792431523
Root 5 : 18.054357173786740 Change is -0.000000000784373
Root 6 : 18.054357173792430 Change is -0.000000000789940
Root 7 : 20.586922734731380 Change is -0.000000010971637
Root 8 : 20.902575006533300 Change is -0.000000002492842
Root 9 : 20.902575006547070 Change is -0.000000002491703
Root 10 : 23.824422593791920 Change is -0.000000028073424
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=-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= 1.002 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= 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= 0.000 S2= 0.000
ExtSpn: IState= 4 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= 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=-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=-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= 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= 1.003 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.0007 1.0013 0.3478
4 0.0000 0.0000 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 1.0583 0.2199 0.0000 1.1683 0.5983
9 0.2199 -1.0583 0.0000 1.1683 0.5983
10 0.0000 0.0000 0.6734 0.4534 0.2647
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 -0.5184 0.2687 0.3438
4 0.0000 0.0000 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 -0.7507 -0.1560 0.0000 0.5879 0.5102
9 -0.1560 0.7507 0.0000 0.5879 0.5102
10 0.0000 0.0000 -0.5923 0.3509 0.2672
Ground to excited state transition 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 0.0885 -0.4256 0.0000
9 -0.4256 -0.0885 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.5877 0.0000 0.0000 0.0000
4 -0.6781 -0.6781 -0.6170 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.4256 -0.0885
9 0.0000 0.0000 0.0000 0.0000 -0.0885 0.4256
10 0.0000 0.0000 -0.6716 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -66.1964 66.1964 0.0000 0.0000
9 66.1964 -66.1964 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.5187 0.5187 0.3458
4 0.0000 0.0000 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 -0.7945 -0.0343 0.0000 0.8288 0.5525
9 -0.0343 -0.7945 0.0000 0.8288 0.5525
10 0.0000 0.0000 -0.3989 0.3989 0.2659
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 12.1973 eV 101.65 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67658
1A -> 6A -0.20610
1B -> 2B 0.67658
1B -> 6B 0.20610
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.704813998205
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 14.1180 eV 87.82 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70231
1B -> 3B 0.70231
Excited state symmetry could not be determined.
Excited State 3: 1.000-?Sym 14.1787 eV 87.44 nm f=0.3478 <S**2>=0.000
1A -> 2A 0.70760
1B -> 2B 0.70760
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 16.1032 eV 76.99 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70761
1B -> 3B 0.70761
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 18.0544 eV 68.67 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70548
1B -> 4B -0.69100
1B -> 5B -0.14256
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 18.0544 eV 68.67 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70548
1B -> 4B -0.14256
1B -> 5B 0.69100
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 20.5869 eV 60.22 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.20778
1A -> 6A 0.67092
1B -> 2B 0.20778
1B -> 6B -0.67092
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 20.9026 eV 59.32 nm f=0.5983 <S**2>=0.000
1A -> 4A 0.44748
1A -> 5A 0.54820
1B -> 4B 0.43879
1B -> 5B 0.55518
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 20.9026 eV 59.32 nm f=0.5983 <S**2>=0.000
1A -> 4A 0.54820
1A -> 5A -0.44748
1B -> 4B -0.55518
1B -> 5B 0.43879
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 23.8244 eV 52.04 nm f=0.2647 <S**2>=0.000
1A -> 6A 0.70821
1B -> 6B 0.70821
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(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=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:36:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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= -1.16382362025996
DIIS: error= 8.72D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16382362025996 IErMin= 1 ErrMin= 8.72D-03
ErrMax= 8.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-03 BMatP= 3.45D-03
IDIUse=3 WtCom= 9.13D-01 WtEn= 8.72D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 3.366 Goal= None Shift= 0.000
Gap= 3.366 Goal= None Shift= 0.000
GapD= 3.366 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.44D-04 MaxDP=2.42D-03 OVMax= 1.50D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16437707491500 Delta-E= -0.000553454655 Rises=F Damp=F
DIIS: error= 7.38D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16437707491500 IErMin= 2 ErrMin= 7.38D-04
ErrMax= 7.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 3.45D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.38D-03
Coeff-Com: 0.132D-01 0.987D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.131D-01 0.987D+00
Gap= 0.619 Goal= None Shift= 0.000
Gap= 0.619 Goal= None Shift= 0.000
RMSDP=1.04D-05 MaxDP=1.95D-04 DE=-5.53D-04 OVMax= 1.02D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.16437969186009 Delta-E= -0.000002616945 Rises=F Damp=F
DIIS: error= 5.17D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16437969186009 IErMin= 3 ErrMin= 5.17D-05
ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 1.09D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.376D-02-0.135D-01 0.102D+01
Coeff: -0.376D-02-0.135D-01 0.102D+01
Gap= 0.619 Goal= None Shift= 0.000
Gap= 0.619 Goal= None Shift= 0.000
RMSDP=1.24D-06 MaxDP=2.05D-05 DE=-2.62D-06 OVMax= 6.99D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.16437901910212 Delta-E= 0.000000672758 Rises=F Damp=F
DIIS: error= 1.82D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16437901910212 IErMin= 1 ErrMin= 1.82D-05
ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 7.65D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.619 Goal= None Shift= 0.000
Gap= 0.619 Goal= None Shift= 0.000
RMSDP=1.24D-06 MaxDP=2.05D-05 DE= 6.73D-07 OVMax= 5.50D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16437901936246 Delta-E= -0.000000000260 Rises=F Damp=F
DIIS: error= 3.71D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16437901936246 IErMin= 2 ErrMin= 3.71D-07
ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-12 BMatP= 7.65D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.268D-01 0.103D+01
Coeff: -0.268D-01 0.103D+01
Gap= 0.619 Goal= None Shift= 0.000
Gap= 0.619 Goal= None Shift= 0.000
RMSDP=2.72D-08 MaxDP=4.05D-07 DE=-2.60D-10 OVMax= 7.20D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.16437901936412 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.75D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16437901936412 IErMin= 3 ErrMin= 3.75D-08
ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-14 BMatP= 8.53D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.286D-02-0.129D+00 0.113D+01
Coeff: 0.286D-02-0.129D+00 0.113D+01
Gap= 0.619 Goal= None Shift= 0.000
Gap= 0.619 Goal= None Shift= 0.000
RMSDP=2.44D-09 MaxDP=3.58D-08 DE=-1.66D-12 OVMax= 9.40D-08
SCF Done: E(UBHandHLYP) = -1.16437901936 A.U. after 6 cycles
NFock= 6 Conv=0.24D-08 -V/T= 1.9392
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.239752497184D+00 PE=-3.873429167175D+00 EE= 6.551788681806D-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 0.99871353D+02
**** Warning!!: The largest beta MO coefficient is 0.99871353D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 2 was old state 3
New state 3 was old state 2
New state 5 was old state 6
New state 6 was old state 5
Excitation Energies [eV] at current iteration:
Root 1 : 11.447024401290030
Root 2 : 13.701762150198900
Root 3 : 13.824732824844020
Root 4 : 15.824871414537390
Root 5 : 17.610680838371780
Root 6 : 17.610680838375180
Root 7 : 19.843018702073460
Root 8 : 20.479097747768760
Root 9 : 20.479097747776070
Root 10 : 23.135730163765330
Iteration 2 Dimension 40 NMult 20 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Root 1 not converged, maximum delta is 0.002265250954509
Root 2 not converged, maximum delta is 0.003975677666564
Root 3 not converged, maximum delta is 0.004730715941028
Root 4 not converged, maximum delta is 0.007092205631434
Root 5 not converged, maximum delta is 0.083824502455256
Root 6 not converged, maximum delta is 0.083824502455244
Root 7 not converged, maximum delta is 0.012900650475276
Root 8 not converged, maximum delta is 0.204458570535936
Root 9 not converged, maximum delta is 0.204458570535902
Root 10 not converged, maximum delta is 0.019113973020564
Excitation Energies [eV] at current iteration:
Root 1 : 11.445163820702730 Change is -0.001860580587303
Root 2 : 13.696482984803770 Change is -0.005279165395130
Root 3 : 13.810341648617400 Change is -0.014391176226623
Root 4 : 15.798123380836400 Change is -0.026748033700987
Root 5 : 17.610515039125470 Change is -0.000165799246310
Root 6 : 17.610515039128810 Change is -0.000165799246368
Root 7 : 19.805504596159910 Change is -0.037514105913544
Root 8 : 20.478902108231950 Change is -0.000195639536809
Root 9 : 20.478902108237740 Change is -0.000195639538335
Root 10 : 23.085738018646810 Change is -0.049992145118521
Iteration 3 Dimension 60 NMult 40 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 not converged, maximum delta is 0.001409112251044
Root 4 not converged, maximum delta is 0.001133405439451
Root 5 not converged, maximum delta is 0.291601895688912
Root 6 not converged, maximum delta is 0.291601895688940
Root 7 has converged.
Root 8 not converged, maximum delta is 0.125610295293251
Root 9 not converged, maximum delta is 0.125610295293252
Root 10 not converged, maximum delta is 0.001250074183833
Excitation Energies [eV] at current iteration:
Root 1 : 11.445162647688880 Change is -0.000001173013856
Root 2 : 13.696481220690180 Change is -0.000001764113594
Root 3 : 13.810225498395700 Change is -0.000116150221702
Root 4 : 15.798041282368620 Change is -0.000082098467780
Root 5 : 17.610514813451030 Change is -0.000000225674440
Root 6 : 17.610514813452550 Change is -0.000000225676259
Root 7 : 19.805437733226710 Change is -0.000066862933204
Root 8 : 20.478901547192870 Change is -0.000000561039079
Root 9 : 20.478901547199810 Change is -0.000000561037934
Root 10 : 23.085616379202130 Change is -0.000121639444677
Iteration 4 Dimension 67 NMult 60 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 0.119199618905985
Root 6 not converged, maximum delta is 0.119199618905881
Root 7 has converged.
Root 8 not converged, maximum delta is 0.269227384556819
Root 9 not converged, maximum delta is 0.269227384556711
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 11.445162647689020 Change is 0.000000000000137
Root 2 : 13.696481220648280 Change is -0.000000000041893
Root 3 : 13.810224651203060 Change is -0.000000847192634
Root 4 : 15.798040656726840 Change is -0.000000625641787
Root 5 : 17.610514813410390 Change is -0.000000000040639
Root 6 : 17.610514813411340 Change is -0.000000000041207
Root 7 : 19.805437733226650 Change is -0.000000000000063
Root 8 : 20.478901545571800 Change is -0.000000001621070
Root 9 : 20.478901545577300 Change is -0.000000001622505
Root 10 : 23.085616351533320 Change is -0.000000027668809
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=-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= 1.002 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= 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= 1.002 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= 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= 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=-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= 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=-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= 1.004 Y2= 0.004 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 1.0521 1.1070 0.3715
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.0555 -0.3243 0.0000 1.2193 0.6117
9 -0.3243 -1.0555 0.0000 1.2193 0.6117
10 0.0000 0.0000 0.6685 0.4469 0.2528
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 -0.5263 0.2770 0.3668
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.7297 0.2242 0.0000 0.5827 0.5161
9 0.2242 0.7297 0.0000 0.5827 0.5161
10 0.0000 0.0000 -0.5704 0.3253 0.2556
Ground to excited state transition 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 -0.1377 -0.4481 0.0000
9 -0.4481 0.1377 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6464 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6941 -0.6941 -0.6291 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 -0.4481 0.1377
9 0.0000 0.0000 0.0000 0.0000 0.1377 0.4481
10 0.0000 0.0000 -0.7006 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 102.7578 -102.7578 0.0000 0.0000
9 -102.7578 102.7578 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5537 0.5537 0.3691
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.7702 -0.0727 0.0000 0.8429 0.5619
9 -0.0727 -0.7702 0.0000 0.8429 0.5619
10 0.0000 0.0000 -0.3813 0.3813 0.2542
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 11.4452 eV 108.33 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67376
1A -> 6A 0.21643
1B -> 2B 0.67376
1B -> 6B -0.21643
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.743777012999
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 13.6965 eV 90.52 nm f=0.3715 <S**2>=0.000
1A -> 2A 0.70775
1B -> 2B 0.70775
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.8102 eV 89.78 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70257
1B -> 3B 0.70257
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.7980 eV 78.48 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70763
1B -> 3B 0.70763
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 17.6105 eV 70.40 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.33097
1A -> 5A 0.62326
1B -> 4B -0.70534
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 17.6105 eV 70.40 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.62326
1A -> 5A 0.33097
1B -> 5B -0.70534
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 19.8054 eV 62.60 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.21768
1A -> 6A -0.66799
1B -> 2B 0.21768
1B -> 6B 0.66799
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 20.4789 eV 60.54 nm f=0.6117 <S**2>=0.000
1A -> 4A 0.66686
1A -> 5A 0.23687
1B -> 4B 0.50672
1B -> 5B -0.49400
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 20.4789 eV 60.54 nm f=0.6117 <S**2>=0.000
1A -> 4A 0.23687
1A -> 5A -0.66686
1B -> 4B -0.49400
1B -> 5B -0.50672
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 23.0856 eV 53.71 nm f=0.2528 <S**2>=0.000
1A -> 6A -0.70838
1B -> 6B -0.70838
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:37:01 2021, MaxMem= 33554432 cpu: 9.0
(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 Mon Jan 11 09:37:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.7559674408 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:37:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 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 Mon Jan 11 09:37:01 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:37:02 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:37:02 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:37:02 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= -1.16915149423923
DIIS: error= 7.84D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16915149423923 IErMin= 1 ErrMin= 7.84D-03
ErrMax= 7.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-03 BMatP= 2.84D-03
IDIUse=3 WtCom= 9.22D-01 WtEn= 7.84D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 3.053 Goal= None Shift= 0.000
Gap= 3.053 Goal= None Shift= 0.000
GapD= 3.053 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.32D-04 MaxDP=2.25D-03 OVMax= 1.42D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16963232286976 Delta-E= -0.000480828631 Rises=F Damp=F
DIIS: error= 6.50D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16963232286976 IErMin= 2 ErrMin= 6.50D-04
ErrMax= 6.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-06 BMatP= 2.84D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.50D-03
Coeff-Com: 0.106D-01 0.989D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.105D-01 0.989D+00
Gap= 0.599 Goal= None Shift= 0.000
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=9.17D-06 MaxDP=1.80D-04 DE=-4.81D-04 OVMax= 8.93D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.16963353366974 Delta-E= -0.000001210800 Rises=F Damp=F
DIIS: error= 4.58D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16963353366974 IErMin= 1 ErrMin= 4.58D-05
ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 5.36D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.599 Goal= None Shift= 0.000
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=9.17D-06 MaxDP=1.80D-04 DE=-1.21D-06 OVMax= 6.52D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.16963354549826 Delta-E= -0.000000011829 Rises=F Damp=F
DIIS: error= 4.20D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16963354549826 IErMin= 2 ErrMin= 4.20D-06
ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-10 BMatP= 5.36D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.409D-01 0.104D+01
Coeff: -0.409D-01 0.104D+01
Gap= 0.599 Goal= None Shift= 0.000
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=1.44D-07 MaxDP=2.05D-06 DE=-1.18D-08 OVMax= 6.90D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16963354563480 Delta-E= -0.000000000137 Rises=F Damp=F
DIIS: error= 3.75D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16963354563480 IErMin= 3 ErrMin= 3.75D-07
ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 4.07D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.476D-02-0.334D-01 0.104D+01
Coeff: -0.476D-02-0.334D-01 0.104D+01
Gap= 0.599 Goal= None Shift= 0.000
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=1.86D-08 MaxDP=2.49D-07 DE=-1.37D-10 OVMax= 8.05D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.16963354563624 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.44D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.16963354563624 IErMin= 4 ErrMin= 1.44D-08
ErrMax= 1.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 3.43D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.604D-03-0.215D-02-0.778D-01 0.108D+01
Coeff: 0.604D-03-0.215D-02-0.778D-01 0.108D+01
Gap= 0.599 Goal= None Shift= 0.000
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=1.41D-09 MaxDP=1.90D-08 DE=-1.43D-12 OVMax= 4.76D-08
SCF Done: E(UBHandHLYP) = -1.16963354564 A.U. after 6 cycles
NFock= 6 Conv=0.14D-08 -V/T= 1.9900
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.181480668312D+00 PE=-3.743109917852D+00 EE= 6.360282630617D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:37:03 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 0.96796583D+02
**** Warning!!: The largest beta MO coefficient is 0.96796583D+02
Leave Link 801 at Mon Jan 11 09:37:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 5 was old state 6
New state 6 was old state 5
Excitation Energies [eV] at current iteration:
Root 1 : 10.695845987831400
Root 2 : 13.244797364296370
Root 3 : 13.540530266308690
Root 4 : 15.539459519573740
Root 5 : 17.202152862640650
Root 6 : 17.202152862645820
Root 7 : 19.155258648270460
Root 8 : 20.084496859133790
Root 9 : 20.084496859138210
Root 10 : 22.463960769300790
Iteration 2 Dimension 40 NMult 20 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Root 1 not converged, maximum delta is 0.002795149431994
Root 2 not converged, maximum delta is 0.004686243365842
Root 3 not converged, maximum delta is 0.004090083574751
Root 4 not converged, maximum delta is 0.005506544619864
Root 5 not converged, maximum delta is 0.296084493197052
Root 6 not converged, maximum delta is 0.296084493197013
Root 7 not converged, maximum delta is 0.016329862562023
Root 8 not converged, maximum delta is 0.146502581894249
Root 9 not converged, maximum delta is 0.146502581894256
Root 10 not converged, maximum delta is 0.016628332599202
Excitation Energies [eV] at current iteration:
Root 1 : 10.693575172573890 Change is -0.002270815257513
Root 2 : 13.234230788684930 Change is -0.010566575611438
Root 3 : 13.529375657080710 Change is -0.011154609227981
Root 4 : 15.519401916728870 Change is -0.020057602844873
Root 5 : 17.202059556865060 Change is -0.000093305775593
Root 6 : 17.202059556868520 Change is -0.000093305777306
Root 7 : 19.064775035876920 Change is -0.090483612393545
Root 8 : 20.084373135686300 Change is -0.000123723447485
Root 9 : 20.084373135690160 Change is -0.000123723448053
Root 10 : 22.346237444375930 Change is -0.117723324924864
Iteration 3 Dimension 60 NMult 40 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 not converged, maximum delta is 0.001288313348594
Root 4 not converged, maximum delta is 0.001106569858790
Root 5 not converged, maximum delta is 0.375402784836833
Root 6 not converged, maximum delta is 0.375402784836695
Root 7 has converged.
Root 8 not converged, maximum delta is 0.218863599898553
Root 9 not converged, maximum delta is 0.218863599898656
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 10.693573081332350 Change is -0.000002091241544
Root 2 : 13.234226837986800 Change is -0.000003950698129
Root 3 : 13.529276044169250 Change is -0.000099612911464
Root 4 : 15.519336810099020 Change is -0.000065106629848
Root 5 : 17.202059228325570 Change is -0.000000328539482
Root 6 : 17.202059228330630 Change is -0.000000328537887
Root 7 : 19.064662293289980 Change is -0.000112742586936
Root 8 : 20.084372426366740 Change is -0.000000709319560
Root 9 : 20.084372426371100 Change is -0.000000709319056
Root 10 : 22.346175451442280 Change is -0.000061992933645
Iteration 4 Dimension 64 NMult 60 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.488056423048645
Root 6 not converged, maximum delta is 0.488056423048416
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.483448276311169
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.483448276311357
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 10.693573081332320 Change is -0.000000000000030
Root 2 : 13.234226837986470 Change is -0.000000000000335
Root 3 : 13.529275413881590 Change is -0.000000630287661
Root 4 : 15.519336230007100 Change is -0.000000580091919
Root 5 : 17.202059228327130 Change is 0.000000000001550
Root 6 : 17.202059228329060 Change is -0.000000000001574
Root 7 : 19.064662293289920 Change is -0.000000000000069
Root 8 : 20.084372426368770 Change is -0.000000000002329
Root 9 : 20.084372426369060 Change is 0.000000000002317
Root 10 : 22.346175451442040 Change is -0.000000000000239
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=-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= 1.003 Y2= 0.003 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=-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= 1.002 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= 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=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.004 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= 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= 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= 1.005 Y2= 0.005 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 1.1038 1.2183 0.3950
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.7936 -0.7993 0.0000 1.2687 0.6243
9 0.7993 -0.7936 0.0000 1.2687 0.6243
10 0.0000 0.0000 0.6596 0.4350 0.2382
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 -0.5332 0.2843 0.3897
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.5351 0.5390 0.0000 0.5769 0.5210
9 -0.5390 0.5351 0.0000 0.5769 0.5210
10 0.0000 0.0000 -0.5454 0.2974 0.2415
Ground to excited state transition 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 -0.3565 0.3539 0.0000
9 -0.3539 -0.3565 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7053 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7096 -0.7096 -0.6414 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 0.3539 0.3565
9 0.0000 0.0000 0.0000 0.0000 -0.3565 0.3539
10 0.0000 0.0000 -0.7214 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -200.0619 200.0619 0.0000 0.0000
9 200.0619 -200.0619 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5885 0.5885 0.3924
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.4247 -0.4308 0.0000 0.8555 0.5703
9 -0.4308 -0.4247 0.0000 0.8555 0.5703
10 0.0000 0.0000 -0.3597 0.3597 0.2398
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 10.6936 eV 115.94 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67130
1A -> 6A 0.22565
1B -> 2B 0.67130
1B -> 6B -0.22565
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.776651948810
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 13.2342 eV 93.68 nm f=0.3950 <S**2>=0.000
1A -> 2A 0.70787
1B -> 2B 0.70787
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.5293 eV 91.64 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70282
1B -> 3B 0.70282
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.5193 eV 79.89 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70765
1B -> 3B 0.70765
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 17.2021 eV 72.08 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.32153
1A -> 5A 0.62833
1B -> 4B -0.60550
1B -> 5B -0.36271
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 17.2021 eV 72.08 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.62833
1A -> 5A -0.32153
1B -> 4B 0.36271
1B -> 5B -0.60550
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 19.0647 eV 65.03 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.22638
1A -> 6A -0.66527
1B -> 2B 0.22638
1B -> 6B 0.66527
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 20.0844 eV 61.73 nm f=0.6243 <S**2>=0.000
1A -> 4A -0.66290
1A -> 5A -0.24779
1B -> 4B -0.20304
1B -> 5B -0.67795
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 20.0844 eV 61.73 nm f=0.6243 <S**2>=0.000
1A -> 4A -0.24779
1A -> 5A 0.66290
1B -> 4B 0.67795
1B -> 5B -0.20304
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 22.3462 eV 55.48 nm f=0.2382 <S**2>=0.000
1A -> 6A -0.70849
1B -> 6B -0.70849
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:37:12 2021, MaxMem= 33554432 cpu: 8.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 5 1.417295
Leave Link 108 at Mon Jan 11 09:37:12 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 0.750000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.750000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 1782.9514677 1782.9514677
Leave Link 202 at Mon Jan 11 09:37:12 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 0.7055696115 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:37:12 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= 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 Mon Jan 11 09:37:13 2021, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:37:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:37:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
Leave Link 401 at Mon Jan 11 09:37:13 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=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= -1.17006992414614
DIIS: error= 7.07D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17006992414614 IErMin= 1 ErrMin= 7.07D-03
ErrMax= 7.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-03 BMatP= 2.31D-03
IDIUse=3 WtCom= 9.29D-01 WtEn= 7.07D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.813 Goal= None Shift= 0.000
Gap= 2.813 Goal= None Shift= 0.000
GapD= 2.813 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.27D-04 MaxDP=2.16D-03 OVMax= 1.34D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.17048701447604 Delta-E= -0.000417090330 Rises=F Damp=F
DIIS: error= 5.73D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17048701447604 IErMin= 2 ErrMin= 5.73D-04
ErrMax= 5.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-06 BMatP= 2.31D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.73D-03
Coeff-Com: 0.851D-02 0.991D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.846D-02 0.992D+00
Gap= 0.579 Goal= None Shift= 0.000
Gap= 0.579 Goal= None Shift= 0.000
RMSDP=8.27D-06 MaxDP=1.68D-04 DE=-4.17D-04 OVMax= 7.83D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.17048748930915 Delta-E= -0.000000474833 Rises=F Damp=F
DIIS: error= 3.92D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17048748930915 IErMin= 1 ErrMin= 3.92D-05
ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 3.94D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.579 Goal= None Shift= 0.000
Gap= 0.579 Goal= None Shift= 0.000
RMSDP=8.27D-06 MaxDP=1.68D-04 DE=-4.75D-07 OVMax= 5.99D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.17048749903968 Delta-E= -0.000000009731 Rises=F Damp=F
DIIS: error= 3.74D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17048749903968 IErMin= 2 ErrMin= 3.74D-06
ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-10 BMatP= 3.94D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.544D-01 0.105D+01
Coeff: -0.544D-01 0.105D+01
Gap= 0.579 Goal= None Shift= 0.000
Gap= 0.579 Goal= None Shift= 0.000
RMSDP=1.43D-07 MaxDP=1.98D-06 DE=-9.73D-09 OVMax= 6.69D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.17048749916236 Delta-E= -0.000000000123 Rises=F Damp=F
DIIS: error= 2.99D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.17048749916236 IErMin= 3 ErrMin= 2.99D-07
ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 3.45D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.419D-02-0.322D-01 0.104D+01
Coeff: -0.419D-02-0.322D-01 0.104D+01
Gap= 0.579 Goal= None Shift= 0.000
Gap= 0.579 Goal= None Shift= 0.000
RMSDP=1.70D-08 MaxDP=2.14D-07 DE=-1.23D-10 OVMax= 7.17D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.17048749916344 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.21D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.17048749916344 IErMin= 4 ErrMin= 1.21D-08
ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-15 BMatP= 2.41D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.642D-03-0.223D-02-0.824D-01 0.108D+01
Coeff: 0.642D-03-0.223D-02-0.824D-01 0.108D+01
Gap= 0.579 Goal= None Shift= 0.000
Gap= 0.579 Goal= None Shift= 0.000
RMSDP=1.28D-09 MaxDP=1.59D-08 DE=-1.08D-12 OVMax= 4.15D-08
SCF Done: E(UBHandHLYP) = -1.17048749916 A.U. after 6 cycles
NFock= 6 Conv=0.13D-08 -V/T= 2.0362
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.129557408133D+00 PE=-3.623587189396D+00 EE= 6.179726706459D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:37:14 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 0.90130299D+02
**** Warning!!: The largest beta MO coefficient is 0.90130299D+02
Leave Link 801 at Mon Jan 11 09:37:14 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 9.946711519688296
Root 2 : 12.803472000230480
Root 3 : 13.281015112461810
Root 4 : 15.278431748952570
Root 5 : 16.826872542677280
Root 6 : 16.826872542682560
Root 7 : 18.487143225405340
Root 8 : 19.717315533090980
Root 9 : 19.717315533095930
Root 10 : 21.780385263760060
Iteration 2 Dimension 40 NMult 20 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Root 1 not converged, maximum delta is 0.002638126874314
Root 2 not converged, maximum delta is 0.004368870229262
Root 3 not converged, maximum delta is 0.003627540279521
Root 4 not converged, maximum delta is 0.004402272976733
Root 5 not converged, maximum delta is 0.219987028718361
Root 6 not converged, maximum delta is 0.219987028718334
Root 7 not converged, maximum delta is 0.018453400928691
Root 8 not converged, maximum delta is 0.428541559494410
Root 9 not converged, maximum delta is 0.428541559494304
Root 10 not converged, maximum delta is 0.015638773033140
Excitation Energies [eV] at current iteration:
Root 1 : 9.944580516165438 Change is -0.002131003522860
Root 2 : 12.791675141770320 Change is -0.011796858460160
Root 3 : 13.272684297076450 Change is -0.008330815385358
Root 4 : 15.263830146143900 Change is -0.014601602808669
Root 5 : 16.826759697929530 Change is -0.000112844747745
Root 6 : 16.826759697933620 Change is -0.000112844748939
Root 7 : 18.382784242652330 Change is -0.104358982753006
Root 8 : 19.717175294452730 Change is -0.000140238638257
Root 9 : 19.717175294454130 Change is -0.000140238641804
Root 10 : 21.638627673281340 Change is -0.141757590478713
Iteration 3 Dimension 60 NMult 40 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 not converged, maximum delta is 0.001186612219048
Root 4 has converged.
New state 5 was old state 6
Root 5 not converged, maximum delta is 0.353241723228167
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.353241723228208
Root 7 has converged.
Root 8 not converged, maximum delta is 0.474161348357387
Root 9 not converged, maximum delta is 0.474161348357299
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 9.944579492461305 Change is -0.000001023704134
Root 2 : 12.791673351375870 Change is -0.000001790394452
Root 3 : 13.272600200811380 Change is -0.000084096265063
Root 4 : 15.263783328084920 Change is -0.000046818058977
Root 5 : 16.826759551275900 Change is -0.000000146657725
Root 6 : 16.826759551276190 Change is -0.000000146653338
Root 7 : 18.382726657195800 Change is -0.000057585456531
Root 8 : 19.717174789754870 Change is -0.000000504697852
Root 9 : 19.717174789759730 Change is -0.000000504694399
Root 10 : 21.638604961967820 Change is -0.000022711313523
Iteration 4 Dimension 64 NMult 60 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.132536352716771
Root 6 not converged, maximum delta is 0.132536352716813
Root 7 has converged.
Root 8 not converged, maximum delta is 0.113673581571254
Root 9 not converged, maximum delta is 0.113673581571275
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 9.944579492461592 Change is 0.000000000000289
Root 2 : 12.791673351376280 Change is 0.000000000000418
Root 3 : 13.272599721223460 Change is -0.000000479587928
Root 4 : 15.263783328084960 Change is 0.000000000000036
Root 5 : 16.826759551266420 Change is -0.000000000009483
Root 6 : 16.826759551268650 Change is -0.000000000007544
Root 7 : 18.382726657195860 Change is 0.000000000000060
Root 8 : 19.717174788188440 Change is -0.000000001566431
Root 9 : 19.717174788193020 Change is -0.000000001566712
Root 10 : 21.638604961968080 Change is 0.000000000000260
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= 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= 1.002 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= 1.002 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= 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= 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= 0.000 S2= 0.000
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= 0.000 S2= 0.000
ExtSpn: IState= 10 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= 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 1.1556 1.3355 0.4185
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 1.1451 -0.0715 0.0000 1.3165 0.6359
9 -0.0715 -1.1451 0.0000 1.3165 0.6359
10 0.0000 0.0000 0.6465 0.4180 0.2216
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 -0.5394 0.2909 0.4126
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.7539 0.0471 0.0000 0.5706 0.5250
9 0.0471 0.7539 0.0000 0.5706 0.5250
10 0.0000 0.0000 -0.5184 0.2687 0.2253
Ground to excited state transition 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 -0.0334 -0.5343 0.0000
9 -0.5343 0.0334 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7644 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7245 -0.7245 -0.6535 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 -0.5343 0.0334
9 0.0000 0.0000 0.0000 0.0000 0.0334 0.5343
10 0.0000 0.0000 -0.7347 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 27.0190 -27.0190 0.0000 0.0000
9 -27.0190 27.0190 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6233 0.6233 0.4155
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.8634 -0.0034 0.0000 0.8667 0.5778
9 -0.0034 -0.8634 0.0000 0.8667 0.5778
10 0.0000 0.0000 -0.3352 0.3352 0.2234
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 9.9446 eV 124.68 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.66954
1A -> 6A 0.23312
1B -> 2B 0.66954
1B -> 6B -0.23312
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.805030911456
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 12.7917 eV 96.93 nm f=0.4185 <S**2>=0.000
1A -> 2A 0.70795
1B -> 2B 0.70795
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.2726 eV 93.41 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70306
1B -> 3B 0.70306
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.2638 eV 81.23 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70767
1B -> 3B 0.70767
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 16.8268 eV 73.68 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.29586
1A -> 5A 0.64096
1B -> 4B -0.66779
1B -> 5B 0.22897
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 16.8268 eV 73.68 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.64096
1A -> 5A -0.29586
1B -> 4B -0.22897
1B -> 5B -0.66779
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 18.3827 eV 67.45 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.23313
1A -> 6A -0.66320
1B -> 2B 0.23313
1B -> 6B 0.66320
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 19.7172 eV 62.88 nm f=0.6359 <S**2>=0.000
1A -> 5A 0.70511
1B -> 4B 0.55169
1B -> 5B -0.44329
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 19.7172 eV 62.88 nm f=0.6359 <S**2>=0.000
1A -> 4A -0.70511
1B -> 4B -0.44329
1B -> 5B -0.55169
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 21.6386 eV 57.30 nm f=0.2216 <S**2>=0.000
1A -> 6A -0.70850
1B -> 6B -0.70850
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 8.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 6 1.511781
Leave Link 108 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.800000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.800000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 1567.0471884 1567.0471884
Leave Link 202 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.6614715107 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:37:23 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= 4.57D-05 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
Leave Link 401 at Mon Jan 11 09:37:24 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=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= -1.16777559497324
DIIS: error= 6.41D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16777559497324 IErMin= 1 ErrMin= 6.41D-03
ErrMax= 6.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 1.87D-03
IDIUse=3 WtCom= 9.36D-01 WtEn= 6.41D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.622 Goal= None Shift= 0.000
Gap= 2.622 Goal= None Shift= 0.000
GapD= 2.622 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.23D-04 MaxDP=2.03D-03 OVMax= 1.27D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16813725653878 Delta-E= -0.000361661566 Rises=F Damp=F
DIIS: error= 5.04D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16813725653878 IErMin= 2 ErrMin= 5.04D-04
ErrMax= 5.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-06 BMatP= 1.87D-03
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.04D-03
Coeff-Com: 0.683D-02 0.993D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.680D-02 0.993D+00
Gap= 0.559 Goal= None Shift= 0.000
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=7.53D-06 MaxDP=1.59D-04 DE=-3.62D-04 OVMax= 6.88D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.16813772292141 Delta-E= -0.000000466383 Rises=F Damp=F
DIIS: error= 3.32D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16813772292141 IErMin= 1 ErrMin= 3.32D-05
ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 2.98D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.559 Goal= None Shift= 0.000
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=7.53D-06 MaxDP=1.59D-04 DE=-4.66D-07 OVMax= 5.52D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.16813773100694 Delta-E= -0.000000008086 Rises=F Damp=F
DIIS: error= 3.34D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16813773100694 IErMin= 2 ErrMin= 3.34D-06
ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 2.98D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.686D-01 0.107D+01
Coeff: -0.686D-01 0.107D+01
Gap= 0.559 Goal= None Shift= 0.000
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=1.46D-07 MaxDP=2.08D-06 DE=-8.09D-09 OVMax= 6.58D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16813773111878 Delta-E= -0.000000000112 Rises=F Damp=F
DIIS: error= 2.31D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16813773111878 IErMin= 3 ErrMin= 2.31D-07
ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 2.94D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.319D-02-0.330D-01 0.104D+01
Coeff: -0.319D-02-0.330D-01 0.104D+01
Gap= 0.559 Goal= None Shift= 0.000
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=1.54D-08 MaxDP=1.82D-07 DE=-1.12D-10 OVMax= 6.24D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.16813773111956 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 9.95D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.16813773111956 IErMin= 4 ErrMin= 9.95D-09
ErrMax= 9.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-15 BMatP= 1.64D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.618D-03-0.267D-02-0.772D-01 0.108D+01
Coeff: 0.618D-03-0.267D-02-0.772D-01 0.108D+01
Gap= 0.559 Goal= None Shift= 0.000
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=1.15D-09 MaxDP=1.32D-08 DE=-7.87D-13 OVMax= 3.57D-08
SCF Done: E(UBHandHLYP) = -1.16813773112 A.U. after 6 cycles
NFock= 6 Conv=0.12D-08 -V/T= 2.0784
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.083211082751D+00 PE=-3.513750118670D+00 EE= 6.009297940618D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:37:25 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 0.81809454D+02
**** Warning!!: The largest beta MO coefficient is 0.81809454D+02
Leave Link 801 at Mon Jan 11 09:37:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 9.202034599781287
Root 2 : 12.377513718237560
Root 3 : 13.043470765806980
Root 4 : 15.037927607311410
Root 5 : 16.482543811327380
Root 6 : 16.482543811331400
Root 7 : 17.856060622944420
Root 8 : 19.375714998767760
Root 9 : 19.375714998775700
Root 10 : 21.091516679077770
Iteration 2 Dimension 40 NMult 20 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001941175780461
Root 2 not converged, maximum delta is 0.003869994419630
Root 3 not converged, maximum delta is 0.003797805551276
Root 4 not converged, maximum delta is 0.003490026751292
Root 5 not converged, maximum delta is 0.209803231968811
Root 6 not converged, maximum delta is 0.209803231968848
Root 7 not converged, maximum delta is 0.015326583474878
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.013820028913632
Excitation Energies [eV] at current iteration:
Root 1 : 9.200647542839961 Change is -0.001387056941326
Root 2 : 12.367119810541880 Change is -0.010393907695678
Root 3 : 13.037733146545480 Change is -0.005737619261507
Root 4 : 15.028089940313280 Change is -0.009837666998131
Root 5 : 16.482361109537710 Change is -0.000182701789665
Root 6 : 16.482361109540740 Change is -0.000182701790662
Root 7 : 17.759392170899330 Change is -0.096668452045089
Root 8 : 19.375432539395750 Change is -0.000282459372005
Root 9 : 19.375432539403720 Change is -0.000282459371981
Root 10 : 20.966407693804200 Change is -0.125108985273571
Iteration 3 Dimension 56 NMult 40 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 not converged, maximum delta is 0.001072260765740
Root 4 has converged.
Root 5 not converged, maximum delta is 0.057603584653498
Root 6 not converged, maximum delta is 0.057603584653480
Root 7 has converged.
Root 8 not converged, maximum delta is 0.231650754835747
Root 9 not converged, maximum delta is 0.231650754835814
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 9.200646600616002 Change is -0.000000942223958
Root 2 : 12.367117098774890 Change is -0.000002711766991
Root 3 : 13.037666984814590 Change is -0.000066161730884
Root 4 : 15.028055918997080 Change is -0.000034021316195
Root 5 : 16.482360700439100 Change is -0.000000409098614
Root 6 : 16.482360700441580 Change is -0.000000409099155
Root 7 : 17.759308545739340 Change is -0.000083625159991
Root 8 : 19.375432350165330 Change is -0.000000189230427
Root 9 : 19.375432350171520 Change is -0.000000189232197
Root 10 : 20.966356023425270 Change is -0.000051670378929
Iteration 4 Dimension 64 NMult 56 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 0.547699498170156
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.547699498170131
Root 7 has converged.
Root 8 not converged, maximum delta is 0.028576116907176
Root 9 not converged, maximum delta is 0.028576116907107
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 9.200646600616002 Change is 0.000000000000000
Root 2 : 12.367117098774500 Change is -0.000000000000385
Root 3 : 13.037666608952600 Change is -0.000000375861988
Root 4 : 15.028055918997050 Change is -0.000000000000033
Root 5 : 16.482360699539760 Change is -0.000000000901820
Root 6 : 16.482360699542240 Change is -0.000000000896856
Root 7 : 17.759308545739340 Change is 0.000000000000000
Root 8 : 19.375431681750410 Change is -0.000000668414912
Root 9 : 19.375431681755890 Change is -0.000000668415628
Root 10 : 20.966356023425290 Change is 0.000000000000024
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.014 Y2= 0.014 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= 1.005 Y2= 0.005 X2-Y2-1=-1.44D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 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= 1.002 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= 1.002 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= 1.004 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= 1.006 Y2= 0.006 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 1.2075 1.4580 0.4418
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.8760 0.7714 0.0000 1.3625 0.6468
9 0.7714 -0.8760 0.0000 1.3625 0.6468
10 0.0000 0.0000 0.6294 0.3962 0.2035
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 -0.5446 0.2966 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 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.5637 -0.4963 0.0000 0.5641 0.5281
9 -0.4963 0.5637 0.0000 0.5641 0.5281
10 0.0000 0.0000 -0.4898 0.2399 0.2076
Ground to excited state transition 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 0.3752 -0.4261 0.0000
9 -0.4261 -0.3752 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8233 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7389 -0.7389 -0.6652 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 -0.4261 -0.3752
9 0.0000 0.0000 0.0000 0.0000 -0.3752 0.4261
10 0.0000 0.0000 -0.7405 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -232.4241 232.4241 0.0000 0.0000
9 232.4241 -232.4241 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6576 0.6576 0.4384
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.4938 -0.3829 0.0000 0.8767 0.5844
9 -0.3829 -0.4938 0.0000 0.8767 0.5844
10 0.0000 0.0000 -0.3083 0.3083 0.2055
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 9.2006 eV 134.76 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.66874
1A -> 6A 0.23857
1B -> 2B 0.66874
1B -> 6B -0.23857
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.830020175328
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 12.3671 eV 100.25 nm f=0.4418 <S**2>=0.000
1A -> 2A 0.70799
1B -> 2B 0.70799
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.0377 eV 95.10 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70327
1B -> 3B 0.70327
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.0281 eV 82.50 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70769
1B -> 3B 0.70769
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 16.4824 eV 75.22 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.17179
1A -> 5A 0.68486
1B -> 4B -0.70159
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 16.4824 eV 75.22 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.68486
1A -> 5A 0.17179
1B -> 5B -0.70159
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 17.7593 eV 69.81 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.23761
1A -> 6A -0.66191
1B -> 2B 0.23761
1B -> 6B 0.66191
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 19.3754 eV 63.99 nm f=0.6468 <S**2>=0.000
1A -> 4A 0.19933
1A -> 5A 0.67909
1B -> 4B 0.64667
1B -> 5B 0.28760
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 19.3754 eV 63.99 nm f=0.6468 <S**2>=0.000
1A -> 4A -0.67909
1A -> 5A 0.19933
1B -> 4B 0.28760
1B -> 5B -0.64667
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 20.9664 eV 59.13 nm f=0.2035 <S**2>=0.000
1A -> 6A -0.70843
1B -> 6B -0.70843
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:37:34 2021, MaxMem= 33554432 cpu: 8.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 7 1.606267
Leave Link 108 at Mon Jan 11 09:37:35 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
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.6225614219 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 6.46D-05 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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= -1.16314346406893
DIIS: error= 5.85D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16314346406893 IErMin= 1 ErrMin= 5.85D-03
ErrMax= 5.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 1.53D-03
IDIUse=3 WtCom= 9.42D-01 WtEn= 5.85D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.463 Goal= None Shift= 0.000
Gap= 2.463 Goal= None Shift= 0.000
GapD= 2.463 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.18D-04 MaxDP=1.86D-03 OVMax= 1.20D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16345709764755 Delta-E= -0.000313633579 Rises=F Damp=F
DIIS: error= 4.43D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16345709764755 IErMin= 2 ErrMin= 4.43D-04
ErrMax= 4.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 1.53D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03
Coeff-Com: 0.526D-02 0.995D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.524D-02 0.995D+00
Gap= 0.540 Goal= None Shift= 0.000
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=6.90D-06 MaxDP=1.51D-04 DE=-3.14D-04 OVMax= 6.06D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.16345772132306 Delta-E= -0.000000623676 Rises=F Damp=F
DIIS: error= 2.81D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16345772132306 IErMin= 1 ErrMin= 2.81D-05
ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 2.33D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.540 Goal= None Shift= 0.000
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=6.90D-06 MaxDP=1.51D-04 DE=-6.24D-07 OVMax= 5.13D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.16345772820149 Delta-E= -0.000000006878 Rises=F Damp=F
DIIS: error= 3.00D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16345772820149 IErMin= 2 ErrMin= 3.00D-06
ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 2.33D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.825D-01 0.108D+01
Coeff: -0.825D-01 0.108D+01
Gap= 0.540 Goal= None Shift= 0.000
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=1.50D-07 MaxDP=2.20D-06 DE=-6.88D-09 OVMax= 6.54D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16345772830497 Delta-E= -0.000000000103 Rises=F Damp=F
DIIS: error= 1.73D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16345772830497 IErMin= 3 ErrMin= 1.73D-07
ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 2.56D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.180D-02-0.363D-01 0.104D+01
Coeff: -0.180D-02-0.363D-01 0.104D+01
Gap= 0.540 Goal= None Shift= 0.000
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=1.39D-08 MaxDP=1.52D-07 DE=-1.03D-10 OVMax= 5.33D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.16345772830552 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 7.95D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.16345772830552 IErMin= 4 ErrMin= 7.95D-09
ErrMax= 7.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-15 BMatP= 1.11D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.579D-03-0.311D-02-0.685D-01 0.107D+01
Coeff: 0.579D-03-0.311D-02-0.685D-01 0.107D+01
Gap= 0.540 Goal= None Shift= 0.000
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=1.03D-09 MaxDP=1.27D-08 DE=-5.50D-13 OVMax= 3.02D-08
SCF Done: E(UBHandHLYP) = -1.16345772831 A.U. after 6 cycles
NFock= 6 Conv=0.10D-08 -V/T= 2.1168
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.041781442497D+00 PE=-3.412623987371D+00 EE= 5.848233946980D-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 0.68703114D+02
**** Warning!!: The largest beta MO coefficient is 0.68703114D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 8.465572621817849
Root 2 : 11.966776823209010
Root 3 : 12.826028487638950
Root 4 : 14.815768848137280
Root 5 : 16.166863420878320
Root 6 : 16.166863420885200
Root 7 : 17.259422238695120
Root 8 : 19.057695599291990
Root 9 : 19.057695599303360
Root 10 : 20.425581002138970
Iteration 2 Dimension 40 NMult 20 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001802808779092
Root 2 not converged, maximum delta is 0.003363935647694
Root 3 not converged, maximum delta is 0.003866565561684
Root 4 not converged, maximum delta is 0.002933402529439
Root 5 not converged, maximum delta is 0.133387769449143
Root 6 not converged, maximum delta is 0.133387769449102
Root 7 not converged, maximum delta is 0.013649682716220
Root 8 not converged, maximum delta is 0.185556162613085
Root 9 not converged, maximum delta is 0.185556162613041
Root 10 not converged, maximum delta is 0.012839445273358
Excitation Energies [eV] at current iteration:
Root 1 : 8.464501334469134 Change is -0.001071287348715
Root 2 : 11.958735172282080 Change is -0.008041650926931
Root 3 : 12.822372305486890 Change is -0.003656182152063
Root 4 : 14.809643822070440 Change is -0.006125026066834
Root 5 : 16.166580506940340 Change is -0.000282913937978
Root 6 : 16.166580506946710 Change is -0.000282913938497
Root 7 : 17.189838804319270 Change is -0.069583434375855
Root 8 : 19.057172643048180 Change is -0.000522956243809
Root 9 : 19.057172643057500 Change is -0.000522956245860
Root 10 : 20.327359959381530 Change is -0.098221042757441
Iteration 3 Dimension 60 NMult 40 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 not converged, maximum delta is 0.333093735747260
Root 6 not converged, maximum delta is 0.333093735747203
Root 7 has converged.
Root 8 not converged, maximum delta is 0.184585362246227
Root 9 not converged, maximum delta is 0.184585362246185
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 8.464500450165410 Change is -0.000000884303724
Root 2 : 11.958731439018750 Change is -0.000003733263331
Root 3 : 12.822322779247130 Change is -0.000049526239753
Root 4 : 14.809618894755540 Change is -0.000024927314898
Root 5 : 16.166580370720040 Change is -0.000000136220304
Root 6 : 16.166580370721910 Change is -0.000000136224793
Root 7 : 17.189769121178530 Change is -0.000069683140743
Root 8 : 19.057171838992680 Change is -0.000000804055497
Root 9 : 19.057171839003680 Change is -0.000000804053820
Root 10 : 20.327274917845970 Change is -0.000085041535568
Iteration 4 Dimension 62 NMult 60 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.
New state 5 was old state 6
Root 5 not converged, maximum delta is 0.214882616008311
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.214882616008286
Root 7 has converged.
Root 8 not converged, maximum delta is 0.023286122517506
Root 9 not converged, maximum delta is 0.023286122517499
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 8.464500450165371 Change is -0.000000000000038
Root 2 : 11.958731439018390 Change is -0.000000000000350
Root 3 : 12.822322779247100 Change is -0.000000000000033
Root 4 : 14.809618894755940 Change is 0.000000000000396
Root 5 : 16.166580370567890 Change is -0.000000000154020
Root 6 : 16.166580370570050 Change is -0.000000000149993
Root 7 : 17.189769121178510 Change is -0.000000000000015
Root 8 : 19.057171835073730 Change is -0.000000003918951
Root 9 : 19.057171835084390 Change is -0.000000003919286
Root 10 : 20.327274917845810 Change is -0.000000000000160
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.019 Y2= 0.019 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= 1.006 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= 1.002 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= 1.002 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= 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=-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= 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=-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= 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 1.2589 1.5849 0.4643
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 1.0797 0.4909 0.0000 1.4068 0.6568
9 0.4909 -1.0797 0.0000 1.4068 0.6568
10 0.0000 0.0000 0.6084 0.3701 0.1843
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 -0.5488 0.3012 0.4569
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.6795 -0.3089 0.0000 0.5572 0.5304
9 -0.3089 0.6795 0.0000 0.5572 0.5304
10 0.0000 0.0000 -0.4599 0.2115 0.1887
Ground to excited state transition 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 0.2481 -0.5458 0.0000
9 -0.5458 -0.2481 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8816 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7529 -0.7529 -0.6760 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 -0.5458 -0.2481
9 0.0000 0.0000 0.0000 0.0000 -0.2481 0.5458
10 0.0000 0.0000 -0.7387 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -189.4525 189.4525 0.0000 0.0000
9 189.4525 -189.4525 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6909 0.6909 0.4606
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.7337 -0.1517 0.0000 0.8854 0.5903
9 -0.1517 -0.7337 0.0000 0.8854 0.5903
10 0.0000 0.0000 -0.2798 0.2798 0.1865
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 8.4645 eV 146.48 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.66904
1A -> 6A 0.24196
1B -> 2B 0.66904
1B -> 6B -0.24196
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.852393046937
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 11.9587 eV 103.68 nm f=0.4643 <S**2>=0.000
1A -> 2A 0.70801
1B -> 2B 0.70801
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.8223 eV 96.69 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70347
1B -> 3B 0.70347
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.8096 eV 83.72 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70770
1B -> 3B 0.70770
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 16.1666 eV 76.69 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.69444
1A -> 5A -0.12830
1B -> 4B 0.63544
1B -> 5B -0.30809
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 16.1666 eV 76.69 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.12830
1A -> 5A 0.69444
1B -> 4B -0.30809
1B -> 5B -0.63544
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 17.1898 eV 72.13 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.23975
1A -> 6A -0.66147
1B -> 2B 0.23975
1B -> 6B 0.66147
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 19.0572 eV 65.06 nm f=0.6568 <S**2>=0.000
1A -> 4A 0.54382
1A -> 5A 0.45297
1B -> 4B -0.16970
1B -> 5B 0.68711
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 19.0572 eV 65.06 nm f=0.6568 <S**2>=0.000
1A -> 4A 0.45297
1A -> 5A -0.54382
1B -> 4B -0.68711
1B -> 5B -0.16970
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 20.3273 eV 60.99 nm f=0.1843 <S**2>=0.000
1A -> 6A -0.70825
1B -> 6B -0.70825
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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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=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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= -1.15682103800183
DIIS: error= 5.37D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15682103800183 IErMin= 1 ErrMin= 5.37D-03
ErrMax= 5.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 1.25D-03
IDIUse=3 WtCom= 9.46D-01 WtEn= 5.37D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.328 Goal= None Shift= 0.000
Gap= 2.328 Goal= None Shift= 0.000
GapD= 2.328 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.14D-04 MaxDP=1.66D-03 OVMax= 1.13D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.15709318619852 Delta-E= -0.000272148197 Rises=F Damp=F
DIIS: error= 3.90D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15709318619852 IErMin= 2 ErrMin= 3.90D-04
ErrMax= 3.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 1.25D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03
Coeff-Com: 0.355D-02 0.996D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.354D-02 0.996D+00
Gap= 0.521 Goal= None Shift= 0.000
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=6.41D-06 MaxDP=1.45D-04 DE=-2.72D-04 OVMax= 5.35D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.15709366994644 Delta-E= -0.000000483748 Rises=F Damp=F
DIIS: error= 2.40D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15709366994644 IErMin= 1 ErrMin= 2.40D-05
ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.86D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.521 Goal= None Shift= 0.000
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=6.41D-06 MaxDP=1.45D-04 DE=-4.84D-07 OVMax= 4.84D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.15709367595193 Delta-E= -0.000000006005 Rises=F Damp=F
DIIS: error= 2.73D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15709367595193 IErMin= 2 ErrMin= 2.73D-06
ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 1.86D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.949D-01 0.109D+01
Coeff: -0.949D-01 0.109D+01
Gap= 0.521 Goal= None Shift= 0.000
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=1.54D-07 MaxDP=2.34D-06 DE=-6.01D-09 OVMax= 6.53D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.15709367604852 Delta-E= -0.000000000097 Rises=F Damp=F
DIIS: error= 1.28D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15709367604852 IErMin= 3 ErrMin= 1.28D-07
ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-13 BMatP= 2.25D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.234D-03-0.418D-01 0.104D+01
Coeff: -0.234D-03-0.418D-01 0.104D+01
Gap= 0.521 Goal= None Shift= 0.000
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=1.27D-08 MaxDP=1.43D-07 DE=-9.66D-11 OVMax= 4.54D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.15709367604891 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 6.46D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.15709367604891 IErMin= 4 ErrMin= 6.46D-09
ErrMax= 6.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-15 BMatP= 7.55D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.541D-03-0.333D-02-0.602D-01 0.106D+01
Coeff: 0.541D-03-0.333D-02-0.602D-01 0.106D+01
Gap= 0.521 Goal= None Shift= 0.000
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=9.21D-10 MaxDP=1.19D-08 DE=-3.89D-13 OVMax= 2.50D-08
SCF Done: E(UBHandHLYP) = -1.15709367605 A.U. after 6 cycles
NFock= 6 Conv=0.92D-09 -V/T= 2.1517
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.004703890907D+00 PE=-3.319355927904D+00 EE= 5.695836847371D-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 0.53790010D+02
**** Warning!!: The largest beta MO coefficient is 0.53790010D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 7.739595972901094
Root 2 : 11.570353161574510
Root 3 : 12.627021412452660
Root 4 : 14.610376559615850
Root 5 : 15.877569767783080
Root 6 : 15.877569767788310
Root 7 : 16.717850773765950
Root 8 : 18.761164946707390
Root 9 : 18.761164946721000
Root 10 : 19.788502738392590
Iteration 2 Dimension 40 NMult 20 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001770334725498
Root 2 not converged, maximum delta is 0.002691348510746
Root 3 not converged, maximum delta is 0.003822067451885
Root 4 not converged, maximum delta is 0.002812126528641
Root 5 not converged, maximum delta is 0.498711190586736
Root 6 not converged, maximum delta is 0.498711190586671
Root 7 not converged, maximum delta is 0.011509883741501
Root 8 not converged, maximum delta is 0.026253990276265
Root 9 not converged, maximum delta is 0.026253990276283
Root 10 not converged, maximum delta is 0.009784681624559
Excitation Energies [eV] at current iteration:
Root 1 : 7.738704192426987 Change is -0.000891780474107
Root 2 : 11.565029642631350 Change is -0.005323518943158
Root 3 : 12.624946489806220 Change is -0.002074922646439
Root 4 : 14.606916036503080 Change is -0.003460523112775
Root 5 : 15.877174549817960 Change is -0.000395217965122
Root 6 : 15.877174549818700 Change is -0.000395217969611
Root 7 : 16.669711259327550 Change is -0.048139514438404
Root 8 : 18.760424156301030 Change is -0.000740790406361
Root 9 : 18.760424156314460 Change is -0.000740790406540
Root 10 : 19.720775252947470 Change is -0.067727485445127
Iteration 3 Dimension 60 NMult 40 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.
New state 5 was old state 6
Root 5 not converged, maximum delta is 0.113126866949570
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.113126866949573
Root 7 not converged, maximum delta is 0.001436439981927
Root 8 not converged, maximum delta is 0.064710948445326
Root 9 not converged, maximum delta is 0.064710948445328
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.738703096856956 Change is -0.000001095570031
Root 2 : 11.565027195035600 Change is -0.000002447595754
Root 3 : 12.624904804266110 Change is -0.000041685540113
Root 4 : 14.606894501338270 Change is -0.000021535164813
Root 5 : 15.877174347899450 Change is -0.000000201919243
Root 6 : 15.877174347900620 Change is -0.000000201917337
Root 7 : 16.669598235111540 Change is -0.000113024216012
Root 8 : 18.760422888521030 Change is -0.000001267779999
Root 9 : 18.760422888534720 Change is -0.000001267779748
Root 10 : 19.720711576232770 Change is -0.000063676714697
Iteration 4 Dimension 63 NMult 60 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
DSYEVD-2 returned Info= 127 IAlg= 4 N= 63 NDim= 63 NE2= 385503 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 0.532002430666805
Root 6 not converged, maximum delta is 0.532002430666804
Root 7 has converged.
Root 8 not converged, maximum delta is 0.073121758349842
Root 9 not converged, maximum delta is 0.073121758349813
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.738703096556877 Change is -0.000000000300078
Root 2 : 11.565027195035030 Change is -0.000000000000568
Root 3 : 12.624904804266100 Change is -0.000000000000009
Root 4 : 14.606894501338200 Change is -0.000000000000066
Root 5 : 15.877174347782770 Change is -0.000000000116686
Root 6 : 15.877174347788060 Change is -0.000000000112559
Root 7 : 16.669598054968630 Change is -0.000000180142902
Root 8 : 18.760422884257430 Change is -0.000000004263601
Root 9 : 18.760422884270440 Change is -0.000000004264274
Root 10 : 19.720711576232450 Change is -0.000000000000326
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.024 Y2= 0.024 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= 1.007 Y2= 0.007 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= 1.002 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= 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= 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=-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=-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= 1.002 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= 10 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= 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 1.3096 1.7151 0.4859
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 1.2015 -0.0744 0.0000 1.4493 0.6661
9 -0.0744 -1.2015 0.0000 1.4493 0.6661
10 0.0000 0.0000 0.5836 0.3406 0.1646
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 -0.5519 0.3046 0.4778
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.7403 0.0458 0.0000 0.5502 0.5320
9 0.0458 0.7403 0.0000 0.5502 0.5320
10 0.0000 0.0000 -0.4289 0.1840 0.1692
Ground to excited state transition 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 -0.0390 -0.6296 0.0000
9 -0.6296 0.0390 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.9387 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7665 -0.7665 -0.6859 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 -0.6296 0.0390
9 0.0000 0.0000 0.0000 0.0000 0.0390 0.6296
10 0.0000 0.0000 -0.7295 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 33.1157 -33.1157 0.0000 0.0000
9 -33.1157 33.1157 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7228 0.7228 0.4819
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.8895 -0.0034 0.0000 0.8930 0.5953
9 -0.0034 -0.8895 0.0000 0.8930 0.5953
10 0.0000 0.0000 -0.2503 0.2503 0.1669
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 7.7387 eV 160.21 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67052
1A -> 4A 0.24340
1B -> 2B 0.67052
1B -> 4B -0.24340
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.872701557800
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 11.5650 eV 107.21 nm f=0.4859 <S**2>=0.000
1A -> 2A 0.70802
1B -> 2B 0.70802
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.6249 eV 98.21 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70364
1B -> 3B 0.70364
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.6069 eV 84.88 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70770
1B -> 3B 0.70770
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.8772 eV 78.09 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70276
1B -> 5B 0.23392
1B -> 6B -0.66644
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.8772 eV 78.09 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70276
1B -> 5B -0.66644
1B -> 6B -0.23392
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 16.6696 eV 74.38 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.23965
1A -> 4A -0.66183
1B -> 2B 0.23965
1B -> 4B 0.66183
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.7604 eV 66.09 nm f=0.6661 <S**2>=0.000
1A -> 5A 0.70777
1B -> 5B -0.30142
1B -> 6B 0.64038
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.7604 eV 66.09 nm f=0.6661 <S**2>=0.000
1A -> 6A -0.70777
1B -> 5B -0.64038
1B -> 6B -0.30142
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 19.7207 eV 62.87 nm f=0.1646 <S**2>=0.000
1A -> 4A -0.70797
1B -> 4B -0.70797
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 9 1.795240
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.950000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.950000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 1111.2578400 1111.2578400
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.5570286406 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:37:59 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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= -1.14929161572952
DIIS: error= 4.97D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14929161572952 IErMin= 1 ErrMin= 4.97D-03
ErrMax= 4.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 1.04D-03
IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.209 Goal= None Shift= 0.000
Gap= 2.209 Goal= None Shift= 0.000
GapD= 2.209 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.10D-04 MaxDP=1.46D-03 OVMax= 1.07D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.14952808412575 Delta-E= -0.000236468396 Rises=F Damp=F
DIIS: error= 3.43D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.14952808412575 IErMin= 2 ErrMin= 3.43D-04
ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 1.04D-03
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03
Coeff-Com: 0.157D-02 0.998D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.157D-02 0.998D+00
Gap= 0.503 Goal= None Shift= 0.000
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=6.10D-06 MaxDP=1.42D-04 DE=-2.36D-04 OVMax= 4.75D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.14952870149635 Delta-E= -0.000000617371 Rises=F Damp=F
DIIS: error= 2.05D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14952870149635 IErMin= 1 ErrMin= 2.05D-05
ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.50D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.503 Goal= None Shift= 0.000
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=6.10D-06 MaxDP=1.42D-04 DE=-6.17D-07 OVMax= 4.61D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.14952870680316 Delta-E= -0.000000005307 Rises=F Damp=F
DIIS: error= 2.50D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.14952870680316 IErMin= 2 ErrMin= 2.50D-06
ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 1.50D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.106D+00 0.111D+01
Coeff: -0.106D+00 0.111D+01
Gap= 0.503 Goal= None Shift= 0.000
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=1.59D-07 MaxDP=2.48D-06 DE=-5.31D-09 OVMax= 6.52D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.14952870689351 Delta-E= -0.000000000090 Rises=F Damp=F
DIIS: error= 9.16D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.14952870689351 IErMin= 3 ErrMin= 9.16D-08
ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 1.98D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.161D-02-0.500D-01 0.105D+01
Coeff: 0.161D-02-0.500D-01 0.105D+01
Gap= 0.503 Goal= None Shift= 0.000
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=1.17D-08 MaxDP=1.41D-07 DE=-9.04D-11 OVMax= 3.82D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.14952870689378 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.13D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.14952870689378 IErMin= 4 ErrMin= 5.13D-09
ErrMax= 5.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-15 BMatP= 5.19D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.495D-03-0.338D-02-0.506D-01 0.105D+01
Coeff: 0.495D-03-0.338D-02-0.506D-01 0.105D+01
Gap= 0.503 Goal= None Shift= 0.000
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=7.92D-10 MaxDP=1.05D-08 DE=-2.67D-13 OVMax= 2.00D-08
SCF Done: E(UBHandHLYP) = -1.14952870689 A.U. after 6 cycles
NFock= 6 Conv=0.79D-09 -V/T= 2.1833
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.714940753042D-01 PE=-3.233198439829D+00 EE= 5.551470170101D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:38:01 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 0.41570939D+02
**** Warning!!: The largest beta MO coefficient is 0.41570939D+02
Leave Link 801 at Mon Jan 11 09:38:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 7.025775010929017
Root 2 : 11.188632255564450
Root 3 : 12.445448862268520
Root 4 : 14.421090381075810
Root 5 : 15.612468525742060
Root 6 : 15.612468525749870
Root 7 : 16.231691090922090
Root 8 : 18.484217640923880
Root 9 : 18.484217640935280
Root 10 : 19.194692237394850
Iteration 2 Dimension 40 NMult 20 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001333946619298
Root 2 not converged, maximum delta is 0.002159722988263
Root 3 not converged, maximum delta is 0.003836662486916
Root 4 not converged, maximum delta is 0.002827637075987
Root 5 not converged, maximum delta is 0.529574662194412
Root 6 not converged, maximum delta is 0.529574662194388
Root 7 not converged, maximum delta is 0.008843840951880
Root 8 not converged, maximum delta is 0.001299272233348
Root 9 not converged, maximum delta is 0.001299272233107
Root 10 not converged, maximum delta is 0.007922422250854
Excitation Energies [eV] at current iteration:
Root 1 : 7.025199652449942 Change is -0.000575358479076
Root 2 : 11.184898323086400 Change is -0.003733932478052
Root 3 : 12.444127307949400 Change is -0.001321554319117
Root 4 : 14.418901545827530 Change is -0.002188835248283
Root 5 : 15.612054567283350 Change is -0.000413958458716
Root 6 : 15.612054567283720 Change is -0.000413958466154
Root 7 : 16.195012549310340 Change is -0.036678541611752
Root 8 : 18.483387675826850 Change is -0.000829965097030
Root 9 : 18.483387675837700 Change is -0.000829965097577
Root 10 : 19.147694144273270 Change is -0.046998093121577
Iteration 3 Dimension 60 NMult 40 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 not converged, maximum delta is 0.005693274859832
Root 6 not converged, maximum delta is 0.005693274859815
Root 7 has converged.
Root 8 not converged, maximum delta is 0.128791462547445
Root 9 not converged, maximum delta is 0.128791462547388
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.025199232341865 Change is -0.000000420108077
Root 2 : 11.184896596839880 Change is -0.000001726246526
Root 3 : 12.444094894753230 Change is -0.000032413196173
Root 4 : 14.418883191862140 Change is -0.000018353965380
Root 5 : 15.612054250216440 Change is -0.000000317066910
Root 6 : 15.612054250216800 Change is -0.000000317066919
Root 7 : 16.194957920335260 Change is -0.000054628975076
Root 8 : 18.483386944004530 Change is -0.000000731822318
Root 9 : 18.483386944014530 Change is -0.000000731823167
Root 10 : 19.147644111269800 Change is -0.000050033003468
Iteration 4 Dimension 62 NMult 60 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.
New state 5 was old state 6
Root 5 not converged, maximum delta is 0.190070882443492
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.190070882443524
Root 7 has converged.
Root 8 not converged, maximum delta is 0.249512446545140
Root 9 not converged, maximum delta is 0.249512446545086
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.025199232341912 Change is 0.000000000000047
Root 2 : 11.184896596839520 Change is -0.000000000000353
Root 3 : 12.444094894753220 Change is -0.000000000000008
Root 4 : 14.418883191862110 Change is -0.000000000000033
Root 5 : 15.612054249438360 Change is -0.000000000778436
Root 6 : 15.612054249442270 Change is -0.000000000774164
Root 7 : 16.194957920335270 Change is 0.000000000000009
Root 8 : 18.483386943808130 Change is -0.000000000196400
Root 9 : 18.483386943812480 Change is -0.000000000202049
Root 10 : 19.147644111269590 Change is -0.000000000000214
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 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= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.009 Y2= 0.009 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=-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= 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= 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= 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= 1.005 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= 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=-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= 1.008 Y2= 0.008 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 1.3592 1.8475 0.5063
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.8718 -0.8544 0.0000 1.4900 0.6747
9 0.8544 -0.8718 0.0000 1.4900 0.6747
10 0.0000 0.0000 0.5554 0.3085 0.1447
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 -0.5538 0.3067 0.4975
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.5263 0.5158 0.0000 0.5430 0.5329
9 -0.5158 0.5263 0.0000 0.5430 0.5329
10 0.0000 0.0000 -0.3974 0.1579 0.1496
Ground to excited state transition 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 -0.4630 0.4724 0.0000
9 -0.4724 -0.4630 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.9943 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7798 -0.7798 -0.6947 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 0.4724 0.4630
9 0.0000 0.0000 0.0000 0.0000 -0.4630 0.4724
10 0.0000 0.0000 -0.7134 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -285.4165 285.4165 0.0000 0.0000
9 285.4165 -285.4165 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7528 0.7528 0.5019
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.4588 -0.4407 0.0000 0.8995 0.5996
9 -0.4407 -0.4588 0.0000 0.8995 0.5996
10 0.0000 0.0000 -0.2207 0.2207 0.1471
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 7.0252 eV 176.48 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67327
1A -> 4A 0.24315
1B -> 2B 0.67327
1B -> 4B -0.24315
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.891357374324
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 11.1849 eV 110.85 nm f=0.5063 <S**2>=0.000
1A -> 2A 0.70806
1B -> 2B 0.70806
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.4441 eV 99.63 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70380
1B -> 3B 0.70380
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.4189 eV 85.99 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70770
1B -> 3B 0.70770
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.6121 eV 79.42 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.67083
1A -> 6A 0.22131
1B -> 5B -0.51600
1B -> 6B -0.48243
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.6121 eV 79.42 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.22131
1A -> 6A 0.67083
1B -> 5B 0.48243
1B -> 6B -0.51600
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 16.1950 eV 76.56 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.23752
1A -> 4A -0.66291
1B -> 2B 0.23752
1B -> 4B 0.66291
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.4834 eV 67.08 nm f=0.6747 <S**2>=0.000
1A -> 5A -0.63579
1A -> 6A -0.31101
1B -> 5B -0.44654
1B -> 6B -0.54914
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.4834 eV 67.08 nm f=0.6747 <S**2>=0.000
1A -> 5A 0.31101
1A -> 6A -0.63579
1B -> 5B 0.54914
1B -> 6B -0.44654
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 19.1476 eV 64.75 nm f=0.1447 <S**2>=0.000
1A -> 4A -0.70761
1B -> 4B -0.70761
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 10 1.889726
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.000000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.000000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 1002.9102006 1002.9102006
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.5291772086 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:38:10 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 Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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= -1.14092051773236
DIIS: error= 4.62D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14092051773236 IErMin= 1 ErrMin= 4.62D-03
ErrMax= 4.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-04 BMatP= 8.63D-04
IDIUse=3 WtCom= 9.54D-01 WtEn= 4.62D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.105 Goal= None Shift= 0.000
Gap= 2.105 Goal= None Shift= 0.000
GapD= 2.105 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.07D-04 MaxDP=1.49D-03 OVMax= 1.01D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.14112636412131 Delta-E= -0.000205846389 Rises=F Damp=F
DIIS: error= 3.02D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.14112636412131 IErMin= 2 ErrMin= 3.02D-04
ErrMax= 3.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 8.63D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03
Coeff-Com: -0.670D-03 0.100D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.668D-03 0.100D+01
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=5.98D-06 MaxDP=1.40D-04 DE=-2.06D-04 OVMax= 4.26D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.14112687891715 Delta-E= -0.000000514796 Rises=F Damp=F
DIIS: error= 1.77D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14112687891715 IErMin= 1 ErrMin= 1.77D-05
ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.26D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=5.98D-06 MaxDP=1.40D-04 DE=-5.15D-07 OVMax= 4.42D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.14112688369207 Delta-E= -0.000000004775 Rises=F Damp=F
DIIS: error= 2.30D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.14112688369207 IErMin= 2 ErrMin= 2.30D-06
ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 1.26D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.114D+00 0.111D+01
Coeff: -0.114D+00 0.111D+01
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=1.63D-07 MaxDP=2.62D-06 DE=-4.77D-09 OVMax= 6.48D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.14112688377663 Delta-E= -0.000000000085 Rises=F Damp=F
DIIS: error= 6.86D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.14112688377663 IErMin= 3 ErrMin= 6.86D-08
ErrMax= 6.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-13 BMatP= 1.76D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.374D-02-0.620D-01 0.106D+01
Coeff: 0.374D-02-0.620D-01 0.106D+01
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=1.09D-08 MaxDP=1.36D-07 DE=-8.46D-11 OVMax= 3.30D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.14112688377683 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.44D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.14112688377683 IErMin= 4 ErrMin= 4.44D-09
ErrMax= 4.44D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-15 BMatP= 3.84D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.433D-03-0.317D-02-0.402D-01 0.104D+01
Coeff: 0.433D-03-0.317D-02-0.402D-01 0.104D+01
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=6.60D-10 MaxDP=8.76D-09 DE=-1.94D-13 OVMax= 1.57D-08
SCF Done: E(UBHandHLYP) = -1.14112688378 A.U. after 6 cycles
NFock= 6 Conv=0.66D-09 -V/T= 2.2117
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.417342738110D-01 PE=-3.153493621944D+00 EE= 5.414552557660D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:38:12 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 0.33281503D+02
**** Warning!!: The largest beta MO coefficient is 0.33281503D+02
Leave Link 801 at Mon Jan 11 09:38:12 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 8 was old state 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : 6.325382177373864
Root 2 : 10.820199965448580
Root 3 : 12.279702069756430
Root 4 : 14.246035801679800
Root 5 : 15.369784400050860
Root 6 : 15.369784400063220
Root 7 : 15.788331466345250
Root 8 : 18.225483630265720
Root 9 : 18.225483630282180
Root 10 : 18.645710636424680
Iteration 2 Dimension 40 NMult 20 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
DSYEVD-2 returned Info= 81 IAlg= 4 N= 40 NDim= 40 NE2= 607168 trying DSYEV.
Root 1 not converged, maximum delta is 0.001125293208512
Root 2 not converged, maximum delta is 0.001743671703178
Root 3 not converged, maximum delta is 0.003944186466366
Root 4 not converged, maximum delta is 0.002778334345717
Root 5 not converged, maximum delta is 0.010642180579968
Root 6 not converged, maximum delta is 0.010642180579969
Root 7 not converged, maximum delta is 0.007929825056478
Root 8 not converged, maximum delta is 0.008050406887606
Root 9 not converged, maximum delta is 0.008050406887633
Root 10 not converged, maximum delta is 0.006875515981760
Excitation Energies [eV] at current iteration:
Root 1 : 6.324912338956466 Change is -0.000469838417398
Root 2 : 10.817509824292410 Change is -0.002690141156176
Root 3 : 12.278754052269680 Change is -0.000948017486755
Root 4 : 14.244759481280710 Change is -0.001276320399086
Root 5 : 15.369397354451670 Change is -0.000387045599186
Root 6 : 15.369397354463900 Change is -0.000387045599328
Root 7 : 15.762267896955850 Change is -0.026063569389399
Root 8 : 18.224596617703980 Change is -0.000887012561737
Root 9 : 18.224596617720430 Change is -0.000887012561752
Root 10 : 18.609208371224910 Change is -0.036502265199778
Iteration 3 Dimension 60 NMult 40 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 not converged, maximum delta is 0.256976926006296
Root 6 not converged, maximum delta is 0.256976926006195
Root 7 not converged, maximum delta is 0.001110732462982
Root 8 not converged, maximum delta is 0.428635534837697
Root 9 not converged, maximum delta is 0.428635534837635
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.324911868983293 Change is -0.000000469973174
Root 2 : 10.817508251963510 Change is -0.000001572328900
Root 3 : 12.278726709163890 Change is -0.000027343105787
Root 4 : 14.244738809081990 Change is -0.000020672198723
Root 5 : 15.369396959968460 Change is -0.000000394483209
Root 6 : 15.369396959977830 Change is -0.000000394486067
Root 7 : 15.762204534438490 Change is -0.000063362517363
Root 8 : 18.224595540775920 Change is -0.000001076928070
Root 9 : 18.224595540780180 Change is -0.000001076940248
Root 10 : 18.609156583766480 Change is -0.000051787458425
Iteration 4 Dimension 63 NMult 60 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 0.092706755283758
Root 6 not converged, maximum delta is 0.092706755283781
Root 7 has converged.
Root 8 not converged, maximum delta is 0.082510714977096
Root 9 not converged, maximum delta is 0.082510714977036
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.324911868756162 Change is -0.000000000227130
Root 2 : 10.817508251963010 Change is -0.000000000000494
Root 3 : 12.278726709163930 Change is 0.000000000000041
Root 4 : 14.244738809081870 Change is -0.000000000000121
Root 5 : 15.369396959168260 Change is -0.000000000800203
Root 6 : 15.369396959174580 Change is -0.000000000803251
Root 7 : 15.762204309196730 Change is -0.000000225241759
Root 8 : 18.224595540720970 Change is -0.000000000054944
Root 9 : 18.224595540721030 Change is -0.000000000059143
Root 10 : 18.609156583766360 Change is -0.000000000000124
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.041 Y2= 0.041 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= 1.011 Y2= 0.011 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= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.002 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= 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= 1.005 Y2= 0.005 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= 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= 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= 1.009 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.4075 1.9811 0.5250
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.9879 -0.7436 0.0000 1.5289 0.6827
9 0.7436 -0.9879 0.0000 1.5289 0.6827
10 0.0000 0.0000 0.5241 0.2746 0.1252
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 -0.5545 0.3075 0.5157
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.5848 0.4402 0.0000 0.5357 0.5332
9 -0.4402 0.5848 0.0000 0.5357 0.5332
10 0.0000 0.0000 -0.3655 0.1336 0.1302
Ground to excited state transition 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 -0.4159 0.5525 0.0000
9 -0.5525 -0.4159 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0479 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7927 -0.7927 -0.7025 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 0.5525 0.4159
9 0.0000 0.0000 0.0000 0.0000 -0.4159 0.5525
10 0.0000 0.0000 -0.6907 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -290.5472 290.5472 0.0000 0.0000
9 290.5472 -290.5472 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7805 0.7805 0.5203
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.5777 -0.3273 0.0000 0.9050 0.6033
9 -0.3273 -0.5777 0.0000 0.9050 0.6033
10 0.0000 0.0000 -0.1916 0.1916 0.1277
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 6.3249 eV 196.03 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67735
1A -> 4A 0.24159
1B -> 2B 0.67735
1B -> 4B -0.24159
1A <- 2A -0.11218
1B <- 2B 0.11218
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.908690639403
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 10.8175 eV 114.61 nm f=0.5250 <S**2>=0.000
1A -> 2A 0.70816
1B -> 2B 0.70816
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.2787 eV 100.97 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70395
1B -> 3B 0.70395
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.2447 eV 87.04 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70770
1B -> 3B 0.70770
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.3694 eV 80.67 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.58155
1A -> 6A 0.40115
1B -> 5B 0.70167
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.3694 eV 80.67 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.40115
1A -> 6A 0.58155
1B -> 6B -0.70167
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.7622 eV 78.66 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.23365
1A -> 4A -0.66459
1B -> 2B 0.23365
1B -> 4B 0.66459
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.2246 eV 68.03 nm f=0.6827 <S**2>=0.000
1A -> 5A -0.56772
1A -> 6A -0.42269
1B -> 5B -0.30389
1B -> 6B -0.63924
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.2246 eV 68.03 nm f=0.6827 <S**2>=0.000
1A -> 5A 0.42269
1A -> 6A -0.56772
1B -> 5B 0.63924
1B -> 6B -0.30389
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 18.6092 eV 66.63 nm f=0.1252 <S**2>=0.000
1A -> 4A -0.70718
1B -> 4B -0.70718
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:38:20 2021, MaxMem= 33554432 cpu: 8.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 11 1.984212
Leave Link 108 at Mon Jan 11 09:38:20 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 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 Mon Jan 11 09:38:21 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 0.5039782939 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:38:21 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= 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 Mon Jan 11 09:38:21 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:38:21 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:38:21 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
Leave Link 401 at Mon Jan 11 09:38:21 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=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= -1.13198416954733
DIIS: error= 4.30D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13198416954733 IErMin= 1 ErrMin= 4.30D-03
ErrMax= 4.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-04 BMatP= 7.24D-04
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.30D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.011 Goal= None Shift= 0.000
Gap= 2.011 Goal= None Shift= 0.000
GapD= 2.011 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.03D-04 MaxDP=1.53D-03 OVMax= 9.54D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.13216374444670 Delta-E= -0.000179574899 Rises=F Damp=F
DIIS: error= 2.67D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.13216374444670 IErMin= 2 ErrMin= 2.67D-04
ErrMax= 2.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 7.24D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03
Coeff-Com: -0.308D-02 0.100D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.307D-02 0.100D+01
Gap= 0.466 Goal= None Shift= 0.000
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=5.97D-06 MaxDP=1.39D-04 DE=-1.80D-04 OVMax= 3.87D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.13216399958673 Delta-E= -0.000000255140 Rises=F Damp=F
DIIS: error= 1.53D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13216399958673 IErMin= 1 ErrMin= 1.53D-05
ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.466 Goal= None Shift= 0.000
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=5.97D-06 MaxDP=1.39D-04 DE=-2.55D-07 OVMax= 4.25D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.13216400389242 Delta-E= -0.000000004306 Rises=F Damp=F
DIIS: error= 2.12D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.13216400389242 IErMin= 2 ErrMin= 2.12D-06
ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 1.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.121D+00 0.112D+01
Coeff: -0.121D+00 0.112D+01
Gap= 0.466 Goal= None Shift= 0.000
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=1.66D-07 MaxDP=2.76D-06 DE=-4.31D-09 OVMax= 6.40D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.13216400397086 Delta-E= -0.000000000078 Rises=F Damp=F
DIIS: error= 5.79D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.13216400397086 IErMin= 3 ErrMin= 5.79D-08
ErrMax= 5.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 1.56D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.571D-02-0.734D-01 0.107D+01
Coeff: 0.571D-02-0.734D-01 0.107D+01
Gap= 0.466 Goal= None Shift= 0.000
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=1.01D-08 MaxDP=1.31D-07 DE=-7.84D-11 OVMax= 2.87D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.13216400397100 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.70D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.13216400397100 IErMin= 4 ErrMin= 3.70D-09
ErrMax= 3.70D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-16 BMatP= 2.92D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.374D-03-0.284D-02-0.326D-01 0.104D+01
Coeff: 0.374D-03-0.284D-02-0.326D-01 0.104D+01
Gap= 0.466 Goal= None Shift= 0.000
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=5.37D-10 MaxDP=7.50D-09 DE=-1.43D-13 OVMax= 1.22D-08
SCF Done: E(UBHandHLYP) = -1.13216400397 A.U. after 6 cycles
NFock= 6 Conv=0.54D-09 -V/T= 2.2373
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.150616942779D-01 PE=-3.079659220463D+00 EE= 5.284552283185D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:38:23 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 0.27900276D+02
**** Warning!!: The largest beta MO coefficient is 0.27900276D+02
Leave Link 801 at Mon Jan 11 09:38:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 5.637708100735260
Root 2 : 10.463764044000280
Root 3 : 12.128562779328020
Root 4 : 14.084679890939750
Root 5 : 15.148046526810250
Root 6 : 15.148046526821140
Root 7 : 15.385433669634800
Root 8 : 17.983819257877030
Root 9 : 17.983819257891370
Root 10 : 18.124221278136600
Iteration 2 Dimension 40 NMult 20 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001146977894038
Root 3 not converged, maximum delta is 0.004001360206645
Root 4 not converged, maximum delta is 0.003018790846096
Root 5 not converged, maximum delta is 0.542432425495998
Root 6 not converged, maximum delta is 0.542432425495950
Root 7 not converged, maximum delta is 0.006891757045335
Root 8 not converged, maximum delta is 0.503691515605533
Root 9 not converged, maximum delta is 0.503691515605419
Root 10 not converged, maximum delta is 0.003889707700427
Excitation Energies [eV] at current iteration:
Root 1 : 5.637367807114994 Change is -0.000340293620267
Root 2 : 10.462197502276330 Change is -0.001566541723943
Root 3 : 12.127689043261460 Change is -0.000873736066558
Root 4 : 14.083567491761020 Change is -0.001112399178736
Root 5 : 15.147691896667050 Change is -0.000354630143205
Root 6 : 15.147691896667550 Change is -0.000354630153589
Root 7 : 15.367520590891690 Change is -0.017913078743115
Root 8 : 17.982968064862870 Change is -0.000851193014162
Root 9 : 17.982968064863800 Change is -0.000851193027563
Root 10 : 18.105360359072230 Change is -0.018860919064375
Iteration 3 Dimension 58 NMult 40 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 not converged, maximum delta is 0.373063657500327
Root 6 not converged, maximum delta is 0.373063657500325
Root 7 has converged.
Root 8 not converged, maximum delta is 0.032325964014038
Root 9 not converged, maximum delta is 0.032325964014035
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.637367528256612 Change is -0.000000278858381
Root 2 : 10.462196469874210 Change is -0.000001032402120
Root 3 : 12.127663130941340 Change is -0.000025912320125
Root 4 : 14.083551380481460 Change is -0.000016111279554
Root 5 : 15.147691438796000 Change is -0.000000457871051
Root 6 : 15.147691438805540 Change is -0.000000457862003
Root 7 : 15.367480574045260 Change is -0.000040016846431
Root 8 : 17.982966694713600 Change is -0.000001370149271
Root 9 : 17.982966694715920 Change is -0.000001370147881
Root 10 : 18.105326344367550 Change is -0.000034014704676
Iteration 4 Dimension 60 NMult 58 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 0.253155885641387
Root 6 not converged, maximum delta is 0.253155885641280
Root 7 has converged.
Root 8 not converged, maximum delta is 0.488548562883719
Root 9 not converged, maximum delta is 0.488548562883595
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.637367528256407 Change is -0.000000000000205
Root 2 : 10.462196469874610 Change is 0.000000000000393
Root 3 : 12.127663130941230 Change is -0.000000000000103
Root 4 : 14.083551380481440 Change is -0.000000000000024
Root 5 : 15.147691437962620 Change is -0.000000000833380
Root 6 : 15.147691437967070 Change is -0.000000000838471
Root 7 : 15.367480574045150 Change is -0.000000000000106
Root 8 : 17.982966694675480 Change is -0.000000000038120
Root 9 : 17.982966694690300 Change is -0.000000000025625
Root 10 : 18.105326344367460 Change is -0.000000000000094
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.054 Y2= 0.054 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= 1.013 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= 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= 1.003 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= 1.002 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= 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= 1.005 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= 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= 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= 1.010 Y2= 0.010 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 1.4542 2.1148 0.5421
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -1.2481 0.0921 0.0000 1.5661 0.6900
9 -0.0921 -1.2481 0.0000 1.5661 0.6900
10 0.0000 0.0000 0.4899 0.2400 0.1065
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 -0.5540 0.3069 0.5321
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.7249 -0.0535 0.0000 0.5283 0.5330
9 0.0535 0.7249 0.0000 0.5283 0.5330
10 0.0000 0.0000 -0.3337 0.1113 0.1116
Ground to excited state transition 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 0.0531 0.7192 0.0000
9 -0.7192 0.0531 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0992 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8052 -0.8052 -0.7096 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 0.7192 -0.0531
9 0.0000 0.0000 0.0000 0.0000 0.0531 0.7192
10 0.0000 0.0000 -0.6621 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 46.8642 -46.8642 0.0000 0.0000
9 -46.8642 46.8642 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8056 0.8056 0.5371
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.9047 -0.0049 0.0000 0.9097 0.6064
9 -0.0049 -0.9047 0.0000 0.9097 0.6064
10 0.0000 0.0000 -0.1635 0.1635 0.1090
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 5.6374 eV 219.93 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.68294
1A -> 4A 0.23921
1B -> 2B 0.68294
1B -> 4B -0.23921
1A <- 2A -0.13295
1B <- 2B 0.13295
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.924994550291
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 10.4622 eV 118.51 nm f=0.5421 <S**2>=0.000
1A -> 2A 0.70836
1B -> 2B 0.70836
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.1277 eV 102.23 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70408
1B -> 3B 0.70408
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.0836 eV 88.03 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70769
1B -> 3B 0.70769
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.1477 eV 81.85 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.66265
1A -> 6A 0.24522
1B -> 5B -0.40315
1B -> 6B -0.58027
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.1477 eV 81.85 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.24522
1A -> 6A 0.66265
1B -> 5B 0.58027
1B -> 6B -0.40315
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.3675 eV 80.68 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.22840
1A -> 4A -0.66669
1B -> 2B 0.22840
1B -> 4B 0.66669
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 17.9830 eV 68.95 nm f=0.6900 <S**2>=0.000
1A -> 5A -0.69835
1A -> 6A 0.11525
1B -> 5B -0.63869
1B -> 6B -0.30506
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.9830 eV 68.95 nm f=0.6900 <S**2>=0.000
1A -> 5A -0.11525
1A -> 6A -0.69835
1B -> 5B 0.30506
1B -> 6B -0.63869
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 18.1053 eV 68.48 nm f=0.1065 <S**2>=0.000
1A -> 4A -0.70672
1B -> 4B -0.70672
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:38:32 2021, MaxMem= 33554432 cpu: 8.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 12 2.078699
Leave Link 108 at Mon Jan 11 09:38:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.100000( 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 Mon Jan 11 09:38:32 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 0.4810701896 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:38:32 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= 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 Mon Jan 11 09:38:33 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:38:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:38:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:38:33 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=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= -1.12269253518844
DIIS: error= 4.02D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.12269253518844 IErMin= 1 ErrMin= 4.02D-03
ErrMax= 4.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-04 BMatP= 6.10D-04
IDIUse=3 WtCom= 9.60D-01 WtEn= 4.02D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.928 Goal= None Shift= 0.000
Gap= 1.928 Goal= None Shift= 0.000
GapD= 1.928 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.94D-05 MaxDP=1.56D-03 OVMax= 9.00D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.12284952066118 Delta-E= -0.000156985473 Rises=F Damp=F
DIIS: error= 2.35D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.12284952066118 IErMin= 2 ErrMin= 2.35D-04
ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 6.10D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03
Coeff-Com: -0.551D-02 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.550D-02 0.101D+01
Gap= 0.449 Goal= None Shift= 0.000
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=5.99D-06 MaxDP=1.40D-04 DE=-1.57D-04 OVMax= 3.56D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.12284988930745 Delta-E= -0.000000368646 Rises=F Damp=F
DIIS: error= 1.36D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.12284988930745 IErMin= 1 ErrMin= 1.36D-05
ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-09 BMatP= 8.89D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.449 Goal= None Shift= 0.000
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=5.99D-06 MaxDP=1.40D-04 DE=-3.69D-07 OVMax= 4.08D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.12284989315662 Delta-E= -0.000000003849 Rises=F Damp=F
DIIS: error= 1.94D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.12284989315662 IErMin= 2 ErrMin= 1.94D-06
ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 8.89D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.127D+00 0.113D+01
Coeff: -0.127D+00 0.113D+01
Gap= 0.449 Goal= None Shift= 0.000
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=1.68D-07 MaxDP=2.86D-06 DE=-3.85D-09 OVMax= 6.27D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.12284989322862 Delta-E= -0.000000000072 Rises=F Damp=F
DIIS: error= 5.65D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.12284989322862 IErMin= 3 ErrMin= 5.65D-08
ErrMax= 5.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-13 BMatP= 1.37D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.769D-02-0.848D-01 0.108D+01
Coeff: 0.769D-02-0.848D-01 0.108D+01
Gap= 0.449 Goal= None Shift= 0.000
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=9.19D-09 MaxDP=1.26D-07 DE=-7.20D-11 OVMax= 2.46D-07
SCF Done: E(UBHandHLYP) = -1.12284989323 A.U. after 5 cycles
NFock= 5 Conv=0.92D-08 -V/T= 2.2600
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.911594286841D-01 PE=-3.011177847388D+00 EE= 5.160983358478D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:38:34 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 0.24352059D+02
**** Warning!!: The largest beta MO coefficient is 0.24352059D+02
Leave Link 801 at Mon Jan 11 09:38:34 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 8 was old state 10
New state 9 was old state 8
New state 10 was old state 9
Excitation Energies [eV] at current iteration:
Root 1 : 4.960581705341350
Root 2 : 10.119580980488900
Root 3 : 11.990668783520970
Root 4 : 13.935575802548550
Root 5 : 14.945978806297710
Root 6 : 14.945978806310460
Root 7 : 15.018389603597180
Root 8 : 17.650136925316250
Root 9 : 17.758446422127540
Root 10 : 17.758446422143960
Iteration 2 Dimension 40 NMult 20 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001260665071159
Root 3 not converged, maximum delta is 0.004072656891846
Root 4 not converged, maximum delta is 0.003054910910045
Root 5 not converged, maximum delta is 0.013702212618237
Root 6 not converged, maximum delta is 0.013702212618276
Root 7 not converged, maximum delta is 0.005658858448161
Root 8 not converged, maximum delta is 0.004978523939601
Root 9 not converged, maximum delta is 0.027206231601725
Root 10 not converged, maximum delta is 0.027206231601673
Excitation Energies [eV] at current iteration:
Root 1 : 4.960235609779446 Change is -0.000346095561905
Root 2 : 10.118408349315290 Change is -0.001172631173607
Root 3 : 11.989776031818330 Change is -0.000892751702636
Root 4 : 13.934326321258170 Change is -0.001249481290385
Root 5 : 14.945712846378610 Change is -0.000265959919104
Root 6 : 14.945712846391940 Change is -0.000265959918518
Root 7 : 15.006770763631600 Change is -0.011618839965578
Root 8 : 17.635122511047510 Change is -0.015014414268742
Root 9 : 17.757756508796260 Change is -0.000689913331284
Root 10 : 17.757756508812220 Change is -0.000689913331740
Iteration 3 Dimension 58 NMult 40 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 not converged, maximum delta is 0.030396612479548
Root 6 not converged, maximum delta is 0.030396612479382
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.328145558404127
Root 10 not converged, maximum delta is 0.328145558404232
Excitation Energies [eV] at current iteration:
Root 1 : 4.960235415498483 Change is -0.000000194280962
Root 2 : 10.118407629168490 Change is -0.000000720146803
Root 3 : 11.989748857099100 Change is -0.000027174719230
Root 4 : 13.934305804697330 Change is -0.000020516560832
Root 5 : 14.945712406052970 Change is -0.000000440325637
Root 6 : 14.945712406066110 Change is -0.000000440325839
Root 7 : 15.006748254358270 Change is -0.000022509273329
Root 8 : 17.635093991041770 Change is -0.000028520005742
Root 9 : 17.757755273745580 Change is -0.000001235050682
Root 10 : 17.757755273752420 Change is -0.000001235059805
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= 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= 1.015 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= 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= 1.003 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= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.005 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= 8 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= 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= 1.002 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.4992 2.2476 0.5572
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.4534 0.2056 0.0888
9 -1.1018 -0.6226 0.0000 1.6016 0.6968
10 0.6226 -1.1018 0.0000 1.6016 0.6968
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 -0.5522 0.3049 0.5467
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.3021 0.0913 0.0939
9 0.6284 0.3551 0.0000 0.5210 0.5323
10 -0.3551 0.6284 0.0000 0.5210 0.5323
Ground to excited state transition 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 -0.3691 0.6532 0.0000
10 -0.6532 -0.3691 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 -1.1479 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8172 -0.8172 -0.7159 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 -0.6280 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.6532 0.3691
10 0.0000 0.0000 0.0000 0.0000 -0.3691 0.6532
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -287.5811 287.5811 0.0000 0.0000
10 287.5811 -287.5811 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 -0.8279 0.8279 0.5519
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.1370 0.1370 0.0913
9 -0.6924 -0.2211 0.0000 0.9135 0.6090
10 -0.2211 -0.6924 0.0000 0.9135 0.6090
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 4.9602 eV 249.96 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69040
1A -> 4A 0.23658
1B -> 2B 0.69040
1B -> 4B -0.23658
1A <- 2A -0.15813
1B <- 2B 0.15813
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.940564587897
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 10.1184 eV 122.53 nm f=0.5572 <S**2>=0.000
1A -> 2A 0.70870
1B -> 2B 0.70870
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.9897 eV 103.41 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70420
1B -> 3B 0.70420
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.9343 eV 88.98 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70767
1B -> 3B 0.70767
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.9457 eV 82.96 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.25565
1A -> 6A 0.65878
1B -> 5B -0.65883
1B -> 6B -0.25552
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.9457 eV 82.96 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.65878
1A -> 6A -0.25565
1B -> 5B 0.25552
1B -> 6B -0.65883
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.0067 eV 82.62 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.22215
1A -> 4A -0.66907
1B -> 2B 0.22215
1B -> 4B 0.66907
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 17.6351 eV 70.31 nm f=0.0888 <S**2>=0.000
1A -> 4A -0.70626
1B -> 4B -0.70626
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.7578 eV 69.82 nm f=0.6968 <S**2>=0.000
1A -> 5A -0.56870
1A -> 6A -0.42139
1B -> 5B -0.42150
1B -> 6B -0.56861
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.7578 eV 69.82 nm f=0.6968 <S**2>=0.000
1A -> 5A -0.42139
1A -> 6A 0.56870
1B -> 5B 0.56861
1B -> 6B -0.42150
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:38:42 2021, MaxMem= 33554432 cpu: 7.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 13 2.173185
Leave Link 108 at Mon Jan 11 09:38:42 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 1.150000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.150000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 758.3441970 758.3441970
Leave Link 202 at Mon Jan 11 09:38:42 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 0.4601540944 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:38:42 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 3.50D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Mon Jan 11 09:38:42 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:38:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:38:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
Leave Link 401 at Mon Jan 11 09:38:43 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=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= -1.11320679527065
DIIS: error= 3.77D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.11320679527065 IErMin= 1 ErrMin= 3.77D-03
ErrMax= 3.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-04 BMatP= 5.15D-04
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.77D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.854 Goal= None Shift= 0.000
Gap= 1.854 Goal= None Shift= 0.000
GapD= 1.854 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.58D-05 MaxDP=1.59D-03 OVMax= 8.50D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.11334425036674 Delta-E= -0.000137455096 Rises=F Damp=F
DIIS: error= 2.07D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.11334425036674 IErMin= 2 ErrMin= 2.07D-04
ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-07 BMatP= 5.15D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03
Coeff-Com: -0.786D-02 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.785D-02 0.101D+01
Gap= 0.432 Goal= None Shift= 0.000
Gap= 0.432 Goal= None Shift= 0.000
RMSDP=6.02D-06 MaxDP=1.42D-04 DE=-1.37D-04 OVMax= 3.31D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.11334469672451 Delta-E= -0.000000446358 Rises=F Damp=F
DIIS: error= 1.32D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.11334469672451 IErMin= 1 ErrMin= 1.32D-05
ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 7.55D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.432 Goal= None Shift= 0.000
Gap= 0.432 Goal= None Shift= 0.000
RMSDP=6.02D-06 MaxDP=1.42D-04 DE=-4.46D-07 OVMax= 3.92D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.11334470018569 Delta-E= -0.000000003461 Rises=F Damp=F
DIIS: error= 1.78D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.11334470018569 IErMin= 2 ErrMin= 1.78D-06
ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 7.55D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.131D+00 0.113D+01
Coeff: -0.131D+00 0.113D+01
Gap= 0.432 Goal= None Shift= 0.000
Gap= 0.432 Goal= None Shift= 0.000
RMSDP=1.70D-07 MaxDP=2.95D-06 DE=-3.46D-09 OVMax= 6.13D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.11334470025155 Delta-E= -0.000000000066 Rises=F Damp=F
DIIS: error= 5.53D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.11334470025155 IErMin= 3 ErrMin= 5.53D-08
ErrMax= 5.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 1.20D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.962D-02-0.969D-01 0.109D+01
Coeff: 0.962D-02-0.969D-01 0.109D+01
Gap= 0.432 Goal= None Shift= 0.000
Gap= 0.432 Goal= None Shift= 0.000
RMSDP=8.40D-09 MaxDP=1.22D-07 DE=-6.59D-11 OVMax= 2.16D-07
SCF Done: E(UBHandHLYP) = -1.11334470025 A.U. after 5 cycles
NFock= 5 Conv=0.84D-08 -V/T= 2.2801
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.697492228652D-01 PE=-2.947588271419D+00 EE= 5.043402538764D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:38:44 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 0.21819192D+02
**** Warning!!: The largest beta MO coefficient is 0.21819192D+02
Leave Link 801 at Mon Jan 11 09:38:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 5 was old state 7
New state 6 was old state 5
New state 7 was old state 6
Excitation Energies [eV] at current iteration:
Root 1 : 4.289021880342375
Root 2 : 9.786347390773937
Root 3 : 11.864796914754020
Root 4 : 13.797231513987730
Root 5 : 14.683430411593330
Root 6 : 14.762625868975650
Root 7 : 14.762625868987410
Root 8 : 17.204852681023840
Root 9 : 17.549007338303070
Root 10 : 17.549007338315810
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.004165248403447
Root 4 not converged, maximum delta is 0.003306260064384
Root 5 not converged, maximum delta is 0.004277899362211
Root 6 not converged, maximum delta is 0.001598916507740
Root 7 not converged, maximum delta is 0.001598916507724
Root 8 not converged, maximum delta is 0.003967285403283
Root 9 not converged, maximum delta is 0.017633645115081
Root 10 not converged, maximum delta is 0.017633645115065
Excitation Energies [eV] at current iteration:
Root 1 : 4.288542291396863 Change is -0.000479588945512
Root 2 : 9.785690212747767 Change is -0.000657178026171
Root 3 : 11.863852538937650 Change is -0.000944375816370
Root 4 : 13.795955356390120 Change is -0.001276157597607
Root 5 : 14.676103057953250 Change is -0.007327353640079
Root 6 : 14.762439382707270 Change is -0.000186486268384
Root 7 : 14.762439382718760 Change is -0.000186486268649
Root 8 : 17.196736888719890 Change is -0.008115792303947
Root 9 : 17.548429635646640 Change is -0.000577702656426
Root 10 : 17.548429635659960 Change is -0.000577702655846
Iteration 3 Dimension 56 NMult 40 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 not converged, maximum delta is 0.253088078975253
Root 7 not converged, maximum delta is 0.253088078975220
Root 8 has converged.
Root 9 not converged, maximum delta is 0.019239758670231
Root 10 not converged, maximum delta is 0.019239758670261
Excitation Energies [eV] at current iteration:
Root 1 : 4.288542076753759 Change is -0.000000214643103
Root 2 : 9.785689834375370 Change is -0.000000378372396
Root 3 : 11.863822583646240 Change is -0.000029955291411
Root 4 : 13.795933995760500 Change is -0.000021360629613
Root 5 : 14.676085494187290 Change is -0.000017563765956
Root 6 : 14.762439046170760 Change is -0.000000336536504
Root 7 : 14.762439046178790 Change is -0.000000336539966
Root 8 : 17.196714039943100 Change is -0.000022848776795
Root 9 : 17.548427875618040 Change is -0.000001760028599
Root 10 : 17.548427875630710 Change is -0.000001760029257
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.099 Y2= 0.099 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= 1.018 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= 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= 1.003 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= 1.005 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= 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= 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= 1.011 Y2= 0.011 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= 1.002 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= 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 1.5422 2.3785 0.5702
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.4150 0.1722 0.0726
9 -1.2777 0.0537 0.0000 1.6353 0.7031
10 -0.0537 -1.2777 0.0000 1.6353 0.7031
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 -0.5492 0.3017 0.5592
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.2712 0.0735 0.0776
9 0.7162 -0.0301 0.0000 0.5138 0.5311
10 0.0301 0.7162 0.0000 0.5138 0.5311
Ground to excited state transition 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 0.0327 0.7782 0.0000
10 -0.7782 0.0327 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 -1.1936 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8286 -0.8286 -0.7219 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 -0.5893 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.7782 -0.0327
10 0.0000 0.0000 0.0000 0.0000 0.0327 0.7782
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 29.5598 -29.5598 0.0000 0.0000
10 -29.5598 29.5598 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 -0.8471 0.8471 0.5647
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.1125 0.1125 0.0750
9 -0.9150 -0.0016 0.0000 0.9166 0.6111
10 -0.0016 -0.9150 0.0000 0.9166 0.6111
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 4.2885 eV 289.11 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.70048
1A -> 4A 0.23441
1B -> 2B 0.70048
1B -> 4B -0.23441
1A <- 2A -0.18952
1A <- 4A 0.10816
1B <- 2B 0.18952
1B <- 4B -0.10816
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.955743671993
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 9.7857 eV 126.70 nm f=0.5702 <S**2>=0.000
1A -> 2A 0.70923
1B -> 2B 0.70923
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.8638 eV 104.51 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70431
1B -> 3B 0.70431
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.7959 eV 89.87 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70766
1B -> 3B 0.70766
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.6761 eV 84.48 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.21524
1A -> 4A -0.67157
1B -> 2B 0.21524
1B -> 4B 0.67157
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.7624 eV 83.99 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.34739
1A -> 6A 0.61544
1B -> 5B -0.65680
1B -> 6B 0.26088
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.7624 eV 83.99 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.61544
1A -> 6A 0.34739
1B -> 5B -0.26088
1B -> 6B -0.65680
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 17.1967 eV 72.10 nm f=0.0726 <S**2>=0.000
1A -> 4A -0.70583
1B -> 4B -0.70583
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.5484 eV 70.65 nm f=0.7031 <S**2>=0.000
1A -> 5A 0.51597
1A -> 6A -0.48452
1B -> 5B -0.54991
1B -> 6B 0.44563
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.5484 eV 70.65 nm f=0.7031 <S**2>=0.000
1A -> 5A -0.48452
1A -> 6A -0.51597
1B -> 5B -0.44563
1B -> 6B -0.54991
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:38:52 2021, MaxMem= 33554432 cpu: 7.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 14 2.267671
Leave Link 108 at Mon Jan 11 09:38:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 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 Mon Jan 11 09:38:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.4409810072 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:38:52 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= 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.
Leave Link 302 at Mon Jan 11 09:38:52 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:38:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:38:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:38:53 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=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= -1.10365032083950
DIIS: error= 3.55D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10365032083950 IErMin= 1 ErrMin= 3.55D-03
ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-04 BMatP= 4.37D-04
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.55D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.788 Goal= None Shift= 0.000
Gap= 1.788 Goal= None Shift= 0.000
GapD= 1.788 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.27D-05 MaxDP=1.61D-03 OVMax= 8.02D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.10377079100817 Delta-E= -0.000120470169 Rises=F Damp=F
DIIS: error= 1.81D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10377079100817 IErMin= 2 ErrMin= 1.81D-04
ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-07 BMatP= 4.37D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03
Coeff-Com: -0.101D-01 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.101D-01 0.101D+01
Gap= 0.415 Goal= None Shift= 0.000
Gap= 0.415 Goal= None Shift= 0.000
RMSDP=6.06D-06 MaxDP=1.44D-04 DE=-1.20D-04 OVMax= 3.13D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.10377095908474 Delta-E= -0.000000168077 Rises=F Damp=F
DIIS: error= 1.25D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10377095908474 IErMin= 1 ErrMin= 1.25D-05
ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-09 BMatP= 6.50D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.415 Goal= None Shift= 0.000
Gap= 0.415 Goal= None Shift= 0.000
RMSDP=6.06D-06 MaxDP=1.44D-04 DE=-1.68D-07 OVMax= 3.77D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.10377096221224 Delta-E= -0.000000003128 Rises=F Damp=F
DIIS: error= 1.64D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10377096221224 IErMin= 2 ErrMin= 1.64D-06
ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 6.50D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.135D+00 0.113D+01
Coeff: -0.135D+00 0.113D+01
Gap= 0.415 Goal= None Shift= 0.000
Gap= 0.415 Goal= None Shift= 0.000
RMSDP=1.69D-07 MaxDP=3.05D-06 DE=-3.13D-09 OVMax= 5.95D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.10377096227227 Delta-E= -0.000000000060 Rises=F Damp=F
DIIS: error= 5.28D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.10377096227227 IErMin= 3 ErrMin= 5.28D-08
ErrMax= 5.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-13 BMatP= 1.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.112D-01-0.107D+00 0.110D+01
Coeff: 0.112D-01-0.107D+00 0.110D+01
Gap= 0.415 Goal= None Shift= 0.000
Gap= 0.415 Goal= None Shift= 0.000
RMSDP=7.77D-09 MaxDP=1.17D-07 DE=-6.00D-11 OVMax= 1.92D-07
SCF Done: E(UBHandHLYP) = -1.10377096227 A.U. after 5 cycles
NFock= 5 Conv=0.78D-08 -V/T= 2.2977
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.505861568175D-01 PE=-2.888479032013D+00 EE= 4.931409057648D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:38:54 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 0.18140272D+02
**** Warning!!: The largest beta MO coefficient is 0.18140272D+02
Leave Link 801 at Mon Jan 11 09:38:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 3.613273236036064
Root 2 : 9.464087052053911
Root 3 : 11.749755392346820
Root 4 : 13.668710612079430
Root 5 : 14.376194875177090
Root 6 : 14.597110112350260
Root 7 : 14.597110112361600
Root 8 : 16.793027451365620
Root 9 : 17.354952888238650
Root 10 : 17.354952888253270
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.004330404330158
Root 4 not converged, maximum delta is 0.003591822965725
Root 5 not converged, maximum delta is 0.003192398161430
Root 6 not converged, maximum delta is 0.450234972826583
Root 7 not converged, maximum delta is 0.450234972826457
Root 8 not converged, maximum delta is 0.002672519453666
Root 9 not converged, maximum delta is 0.060746577970693
Root 10 not converged, maximum delta is 0.060746577970667
Excitation Energies [eV] at current iteration:
Root 1 : 3.612975694798902 Change is -0.000297541237161
Root 2 : 9.463689622320622 Change is -0.000397429733288
Root 3 : 11.748790300465580 Change is -0.000965091881240
Root 4 : 13.667411969782450 Change is -0.001298642296983
Root 5 : 14.371987663914710 Change is -0.004207211262387
Root 6 : 14.596948733625710 Change is -0.000161378724547
Root 7 : 14.596948733629710 Change is -0.000161378731894
Root 8 : 16.788295569619710 Change is -0.004731881745910
Root 9 : 17.354506066710270 Change is -0.000446821528379
Root 10 : 17.354506066724580 Change is -0.000446821528687
Iteration 3 Dimension 56 NMult 40 NNew 16
CISAX will form 16 AO SS matrices at one time.
NMat= 16 NSing= 16 JSym2X= 0.
DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 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 0.455040173220187
Root 7 not converged, maximum delta is 0.455040173220000
Root 8 has converged.
Root 9 not converged, maximum delta is 0.062848795136503
Root 10 not converged, maximum delta is 0.062848795136528
Excitation Energies [eV] at current iteration:
Root 1 : 3.612975551811335 Change is -0.000000142987567
Root 2 : 9.463689469954703 Change is -0.000000152365918
Root 3 : 11.748758546045830 Change is -0.000031754419746
Root 4 : 13.667389870796750 Change is -0.000022098985697
Root 5 : 14.371979045477490 Change is -0.000008618437214
Root 6 : 14.596948469291760 Change is -0.000000264333952
Root 7 : 14.596948469302940 Change is -0.000000264326762
Root 8 : 16.788285881499910 Change is -0.000009688119796
Root 9 : 17.354504762749810 Change is -0.000001303960469
Root 10 : 17.354504762765390 Change is -0.000001303959194
Iteration 4 Dimension 58 NMult 56 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
DSYEVD-2 returned Info= 117 IAlg= 4 N= 58 NDim= 58 NE2= 418736 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 0.477617319640643
Root 7 not converged, maximum delta is 0.477617319640389
Root 8 has converged.
Root 9 not converged, maximum delta is 0.491033724454249
Root 10 not converged, maximum delta is 0.491033724454257
Excitation Energies [eV] at current iteration:
Root 1 : 3.612975551811571 Change is 0.000000000000236
Root 2 : 9.463689469954716 Change is 0.000000000000012
Root 3 : 11.748758546045850 Change is 0.000000000000024
Root 4 : 13.667389870796780 Change is 0.000000000000024
Root 5 : 14.371979045477500 Change is 0.000000000000009
Root 6 : 14.596948469292730 Change is 0.000000000000970
Root 7 : 14.596948469295660 Change is -0.000000000007281
Root 8 : 16.788285881499820 Change is -0.000000000000094
Root 9 : 17.354504761987940 Change is -0.000000000761863
Root 10 : 17.354504761989920 Change is -0.000000000775466
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.139 Y2= 0.139 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= 1.022 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= 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= 1.002 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= 5 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= 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= 1.012 Y2= 0.012 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=-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= 1.002 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.5832 2.5065 0.5812
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.3752 0.1407 0.0579
9 -0.9271 0.8988 0.0000 1.6674 0.7089
10 -0.8988 -0.9271 0.0000 1.6674 0.7089
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 -0.5451 0.2972 0.5696
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.2410 0.0581 0.0628
9 0.5110 -0.4955 0.0000 0.5067 0.5296
10 0.4955 0.5110 0.0000 0.5067 0.5296
Ground to excited state transition 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 0.5618 0.5794 0.0000
10 -0.5794 0.5618 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 -1.2362 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8395 -0.8395 -0.7275 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 -0.5466 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.5794 -0.5618
10 0.0000 0.0000 0.0000 0.0000 0.5618 0.5794
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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
9 368.3051 -368.3051 0.0000 0.0000
10 -368.3051 368.3051 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 0.5754
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0904 0.0904 0.0603
9 -0.4738 -0.4454 0.0000 0.9191 0.6127
10 -0.4454 -0.4738 0.0000 0.9191 0.6127
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 3.6130 eV 343.16 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.71487
1A -> 4A 0.23370
1B -> 2B 0.71487
1B -> 4B -0.23370
1A <- 2A -0.23044
1A <- 4A 0.12010
1B <- 2B 0.23044
1B <- 4B -0.12010
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.970996548066
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 9.4637 eV 131.01 nm f=0.5812 <S**2>=0.000
1A -> 2A 0.70996
1B -> 2B 0.70996
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.7488 eV 105.53 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70442
1B -> 3B 0.70442
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.6674 eV 90.72 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70763
1B -> 3B 0.70763
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.3720 eV 86.27 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.20797
1A -> 4A -0.67408
1B -> 2B 0.20797
1B -> 4B 0.67408
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.5969 eV 84.94 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.69753
1A -> 6A 0.11392
1B -> 5B 0.67320
1B -> 6B -0.21524
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.5969 eV 84.94 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.11392
1A -> 6A 0.69753
1B -> 5B -0.21524
1B -> 6B -0.67320
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.7883 eV 73.85 nm f=0.0579 <S**2>=0.000
1A -> 4A -0.70544
1B -> 4B -0.70544
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.3545 eV 71.44 nm f=0.7089 <S**2>=0.000
1A -> 5A -0.69746
1A -> 6A 0.12055
1B -> 5B -0.67216
1B -> 6B 0.22179
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.3545 eV 71.44 nm f=0.7089 <S**2>=0.000
1A -> 5A -0.12055
1A -> 6A -0.69746
1B -> 5B -0.22179
1B -> 6B -0.67216
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:39:02 2021, MaxMem= 33554432 cpu: 7.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 15 2.362158
Leave Link 108 at Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.250000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.250000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 641.8625284 641.8625284
Leave Link 202 at Mon Jan 11 09:39:03 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 0.4233417669 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:39:03 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= 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.
Leave Link 302 at Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
Leave Link 401 at Mon Jan 11 09:39:03 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=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= -1.09411682645000
DIIS: error= 3.35D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.09411682645000 IErMin= 1 ErrMin= 3.35D-03
ErrMax= 3.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-04 BMatP= 3.71D-04
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.35D-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=9.00D-05 MaxDP=1.62D-03 OVMax= 7.57D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.09422247416931 Delta-E= -0.000105647719 Rises=F Damp=F
DIIS: error= 1.58D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.09422247416931 IErMin= 2 ErrMin= 1.58D-04
ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 3.71D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
Coeff-Com: -0.121D-01 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.121D-01 0.101D+01
Gap= 0.398 Goal= None Shift= 0.000
Gap= 0.398 Goal= None Shift= 0.000
RMSDP=6.12D-06 MaxDP=1.45D-04 DE=-1.06D-04 OVMax= 2.98D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.09422255514647 Delta-E= -0.000000080977 Rises=F Damp=F
DIIS: error= 1.15D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.09422255514647 IErMin= 1 ErrMin= 1.15D-05
ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-09 BMatP= 5.55D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.398 Goal= None Shift= 0.000
Gap= 0.398 Goal= None Shift= 0.000
RMSDP=6.12D-06 MaxDP=1.45D-04 DE=-8.10D-08 OVMax= 3.63D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.09422255795059 Delta-E= -0.000000002804 Rises=F Damp=F
DIIS: error= 1.49D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.09422255795059 IErMin= 2 ErrMin= 1.49D-06
ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-11 BMatP= 5.55D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.138D+00 0.114D+01
Coeff: -0.138D+00 0.114D+01
Gap= 0.398 Goal= None Shift= 0.000
Gap= 0.398 Goal= None Shift= 0.000
RMSDP=1.69D-07 MaxDP=3.11D-06 DE=-2.80D-09 OVMax= 5.77D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.09422255800507 Delta-E= -0.000000000054 Rises=F Damp=F
DIIS: error= 4.80D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.09422255800507 IErMin= 3 ErrMin= 4.80D-08
ErrMax= 4.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 9.29D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.121D-01-0.111D+00 0.110D+01
Coeff: 0.121D-01-0.111D+00 0.110D+01
Gap= 0.398 Goal= None Shift= 0.000
Gap= 0.398 Goal= None Shift= 0.000
RMSDP=7.07D-09 MaxDP=1.10D-07 DE=-5.45D-11 OVMax= 1.67D-07
SCF Done: E(UBHandHLYP) = -1.09422255801 A.U. after 5 cycles
NFock= 5 Conv=0.71D-08 -V/T= 2.3129
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.334542814798D-01 PE=-2.833482493758D+00 EE= 4.824638874010D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:39:04 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 0.17224263D+02
**** Warning!!: The largest beta MO coefficient is 0.17224263D+02
Leave Link 801 at Mon Jan 11 09:39:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.915792928810220
Root 2 : 9.152278785444935
Root 3 : 11.644572286131070
Root 4 : 13.549042640990160
Root 5 : 14.093749815718510
Root 6 : 14.448433237496340
Root 7 : 14.448433237507030
Root 8 : 16.409425800328730
Root 9 : 17.175883152027660
Root 10 : 17.175883152040780
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.004465815429603
Root 4 not converged, maximum delta is 0.003896989384642
Root 5 not converged, maximum delta is 0.002095447235108
Root 6 not converged, maximum delta is 0.004705985090978
Root 7 not converged, maximum delta is 0.004705985090937
Root 8 not converged, maximum delta is 0.001673179050784
Root 9 not converged, maximum delta is 0.012398253731741
Root 10 not converged, maximum delta is 0.012398253731710
Excitation Energies [eV] at current iteration:
Root 1 : 2.915543752931820 Change is -0.000249175878400
Root 2 : 9.152147763454472 Change is -0.000131021990462
Root 3 : 11.643551450610470 Change is -0.001020835520602
Root 4 : 13.547739899916170 Change is -0.001302741073987
Root 5 : 14.091490891661160 Change is -0.002258924057353
Root 6 : 14.448322087356110 Change is -0.000111150140235
Root 7 : 14.448322087366880 Change is -0.000111150140153
Root 8 : 16.408093748128240 Change is -0.001332052200492
Root 9 : 17.175429865643950 Change is -0.000453286383707
Root 10 : 17.175429865656160 Change is -0.000453286384625
Iteration 3 Dimension 56 NMult 40 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 not converged, maximum delta is 0.001056729678805
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.164117993927473
Root 7 not converged, maximum delta is 0.164117993927329
Root 8 has converged.
Root 9 not converged, maximum delta is 0.041119881109435
Root 10 not converged, maximum delta is 0.041119881109471
Excitation Energies [eV] at current iteration:
Root 1 : 2.915543640764449 Change is -0.000000112167370
Root 2 : 9.152147715044023 Change is -0.000000048410449
Root 3 : 11.643517246197810 Change is -0.000034204412665
Root 4 : 13.547717636920030 Change is -0.000022262996147
Root 5 : 14.091486681411710 Change is -0.000004210249454
Root 6 : 14.448321827506050 Change is -0.000000259850052
Root 7 : 14.448321827514880 Change is -0.000000259851992
Root 8 : 16.408090040970250 Change is -0.000003707157984
Root 9 : 17.175427672053490 Change is -0.000002193590464
Root 10 : 17.175427672066210 Change is -0.000002193589950
Iteration 4 Dimension 60 NMult 56 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 0.324586269552540
Root 7 not converged, maximum delta is 0.324586269552469
Root 8 has converged.
Root 9 not converged, maximum delta is 0.450765548334264
Root 10 not converged, maximum delta is 0.450765548333782
Excitation Energies [eV] at current iteration:
Root 1 : 2.915543640764477 Change is 0.000000000000028
Root 2 : 9.152147715044112 Change is 0.000000000000089
Root 3 : 11.643516981890510 Change is -0.000000264307297
Root 4 : 13.547717636920050 Change is 0.000000000000024
Root 5 : 14.091486681411740 Change is 0.000000000000039
Root 6 : 14.448321827424640 Change is -0.000000000081415
Root 7 : 14.448321827433410 Change is -0.000000000081478
Root 8 : 16.408090040970340 Change is 0.000000000000085
Root 9 : 17.175427670706180 Change is -0.000000001347310
Root 10 : 17.175427670706230 Change is -0.000000001359971
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.208 Y2= 0.208 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= 1.025 Y2= 0.025 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= 1.002 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=-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= 1.002 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= 1.012 Y2= 0.012 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.6220 2.6308 0.5899
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.3344 0.1118 0.0450
9 -0.9589 -0.8821 0.0000 1.6977 0.7144
10 -0.8821 0.9589 0.0000 1.6977 0.7144
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 -0.5399 0.2915 0.5779
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.2119 0.0449 0.0497
9 0.5202 0.4786 0.0000 0.4997 0.5278
10 0.4786 -0.5202 0.0000 0.4997 0.5278
Ground to excited state transition 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 -0.5652 0.6144 0.0000
10 0.6144 0.5652 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 -1.2754 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8496 -0.8496 -0.7331 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 -0.5006 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.6144 0.5652
10 0.0000 0.0000 0.0000 0.0000 0.5652 -0.6144
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -383.2981 383.2981 0.0000 0.0000
10 383.2981 -383.2981 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 -0.8758 0.8758 0.5839
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0709 0.0709 0.0472
9 -0.4989 -0.4222 0.0000 0.9210 0.6140
10 -0.4222 -0.4989 0.0000 0.9210 0.6140
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 2.9155 eV 425.25 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.73752
1A -> 4A 0.23626
1B -> 2B 0.73752
1B -> 4B -0.23626
1A <- 2A -0.28790
1A <- 4A 0.13648
1B <- 2B 0.28790
1B <- 4B -0.13648
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.987078296041
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 9.1521 eV 135.47 nm f=0.5899 <S**2>=0.000
1A -> 2A 0.71092
1B -> 2B 0.71092
1A <- 2A -0.10039
1B <- 2B -0.10039
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.6435 eV 106.48 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70452
1B -> 3B 0.70452
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.5477 eV 91.52 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70761
1B -> 3B 0.70761
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.0915 eV 87.99 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.20060
1A -> 4A -0.67651
1B -> 2B 0.20060
1B -> 4B 0.67651
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.4483 eV 85.81 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.29025
1A -> 6A 0.64449
1B -> 5B -0.64449
1B -> 6B 0.29025
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.4483 eV 85.81 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.64449
1A -> 6A 0.29025
1B -> 5B -0.29025
1B -> 6B -0.64449
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.4081 eV 75.56 nm f=0.0450 <S**2>=0.000
1A -> 4A -0.70511
1B -> 4B -0.70511
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.1754 eV 72.19 nm f=0.7144 <S**2>=0.000
1A -> 5A -0.70778
1B -> 6B -0.70778
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.1754 eV 72.19 nm f=0.7144 <S**2>=0.000
1A -> 6A 0.70778
1B -> 5B 0.70778
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 16 2.456644
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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 1.300000( 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
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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 0.4070593912 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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= 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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= -1.08467808769537
DIIS: error= 3.18D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.08467808769537 IErMin= 1 ErrMin= 3.18D-03
ErrMax= 3.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-04 BMatP= 3.15D-04
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.18D-02
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
GapD= 1.686 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=8.75D-05 MaxDP=1.63D-03 OVMax= 7.15D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.08477077577031 Delta-E= -0.000092688075 Rises=F Damp=F
DIIS: error= 1.37D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.08477077577031 IErMin= 2 ErrMin= 1.37D-04
ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-07 BMatP= 3.15D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
Coeff-Com: -0.140D-01 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.140D-01 0.101D+01
Gap= 0.383 Goal= None Shift= 0.000
Gap= 0.383 Goal= None Shift= 0.000
RMSDP=6.20D-06 MaxDP=1.47D-04 DE=-9.27D-05 OVMax= 2.88D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.08477114113164 Delta-E= -0.000000365361 Rises=F Damp=F
DIIS: error= 1.07D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.08477114113164 IErMin= 1 ErrMin= 1.07D-05
ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-09 BMatP= 4.67D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.383 Goal= None Shift= 0.000
Gap= 0.383 Goal= None Shift= 0.000
RMSDP=6.20D-06 MaxDP=1.47D-04 DE=-3.65D-07 OVMax= 3.48D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.08477114364203 Delta-E= -0.000000002510 Rises=F Damp=F
DIIS: error= 1.35D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.08477114364203 IErMin= 2 ErrMin= 1.35D-06
ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-11 BMatP= 4.67D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.143D+00 0.114D+01
Coeff: -0.143D+00 0.114D+01
Gap= 0.383 Goal= None Shift= 0.000
Gap= 0.383 Goal= None Shift= 0.000
RMSDP=1.70D-07 MaxDP=3.15D-06 DE=-2.51D-09 OVMax= 5.60D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.08477114369146 Delta-E= -0.000000000049 Rises=F Damp=F
DIIS: error= 4.30D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.08477114369146 IErMin= 3 ErrMin= 4.30D-08
ErrMax= 4.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-14 BMatP= 8.14D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.132D-01-0.114D+00 0.110D+01
Coeff: 0.132D-01-0.114D+00 0.110D+01
Gap= 0.383 Goal= None Shift= 0.000
Gap= 0.383 Goal= None Shift= 0.000
RMSDP=6.20D-09 MaxDP=9.92D-08 DE=-4.94D-11 OVMax= 1.37D-07
SCF Done: E(UBHandHLYP) = -1.08477114369 A.U. after 5 cycles
NFock= 5 Conv=0.62D-08 -V/T= 2.3259
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.181623886577D-01 PE=-2.782269061725D+00 EE= 4.722761381528D-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 0.16361011D+02
**** Warning!!: The largest beta MO coefficient is 0.16361011D+02
Leave Link 801 at Mon Jan 11 09:39:15 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.155740077774051
Root 2 : 8.850952156784736
Root 3 : 11.548222279529470
Root 4 : 13.437381175959210
Root 5 : 13.833371084005030
Root 6 : 14.315687912723430
Root 7 : 14.315687912733500
Root 8 : 16.055939871079200
Root 9 : 17.010963238861890
Root 10 : 17.010963238877980
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.004585450329856
Root 4 not converged, maximum delta is 0.004234479517937
Root 5 not converged, maximum delta is 0.001225473922195
Root 6 not converged, maximum delta is 0.003083443099229
Root 7 not converged, maximum delta is 0.003083443099233
Root 8 not converged, maximum delta is 0.001480670575488
Root 9 not converged, maximum delta is 0.006798607101212
Root 10 not converged, maximum delta is 0.006798607101212
Excitation Energies [eV] at current iteration:
Root 1 : 2.155275029082715 Change is -0.000465048691336
Root 2 : 8.850876634546994 Change is -0.000075522237742
Root 3 : 11.547205758667920 Change is -0.001016520861547
Root 4 : 13.436099155357910 Change is -0.001282020601300
Root 5 : 13.832222073187700 Change is -0.001149010817329
Root 6 : 14.315582628194580 Change is -0.000105284528851
Root 7 : 14.315582628204680 Change is -0.000105284528818
Root 8 : 16.054652570644560 Change is -0.001287300434645
Root 9 : 17.010491291399760 Change is -0.000471947462137
Root 10 : 17.010491291416270 Change is -0.000471947461711
Iteration 3 Dimension 56 NMult 40 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 not converged, maximum delta is 0.001117938373922
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.174353956335648
Root 7 not converged, maximum delta is 0.174353956335618
Root 8 has converged.
Root 9 not converged, maximum delta is 0.038621824524836
Root 10 not converged, maximum delta is 0.038621824524811
Excitation Energies [eV] at current iteration:
Root 1 : 2.155274927823500 Change is -0.000000101259215
Root 2 : 8.850876618307696 Change is -0.000000016239298
Root 3 : 11.547169704188230 Change is -0.000036054479692
Root 4 : 13.436079095500750 Change is -0.000020059857161
Root 5 : 13.832220419544560 Change is -0.000001653643136
Root 6 : 14.315582399767900 Change is -0.000000228426680
Root 7 : 14.315582399775920 Change is -0.000000228428762
Root 8 : 16.054648330950290 Change is -0.000004239694260
Root 9 : 17.010488995157400 Change is -0.000002296242358
Root 10 : 17.010488995174100 Change is -0.000002296242173
Iteration 4 Dimension 60 NMult 56 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 0.097741189758441
Root 7 not converged, maximum delta is 0.097741189758362
Root 8 has converged.
Root 9 not converged, maximum delta is 0.037904911951438
Root 10 not converged, maximum delta is 0.037904911951429
Excitation Energies [eV] at current iteration:
Root 1 : 2.155274927824568 Change is 0.000000000001068
Root 2 : 8.850876618307771 Change is 0.000000000000074
Root 3 : 11.547169315277670 Change is -0.000000388910553
Root 4 : 13.436079095500750 Change is 0.000000000000000
Root 5 : 13.832220419543740 Change is -0.000000000000825
Root 6 : 14.315582399767050 Change is -0.000000000000849
Root 7 : 14.315582399776550 Change is 0.000000000000631
Root 8 : 16.054648330950300 Change is 0.000000000000006
Root 9 : 17.010488990765790 Change is -0.000000004391606
Root 10 : 17.010488990781710 Change is -0.000000004392389
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.350 Y2= 0.350 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= 1.030 Y2= 0.030 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= 1.002 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= 4 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= 5 X2= 1.005 Y2= 0.005 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= 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= 1.002 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= 1.013 Y2= 0.013 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= 1.002 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=-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 1.6586 2.7508 0.5965
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.2932 0.0860 0.0338
9 -1.3128 0.0551 0.0000 1.7264 0.7195
10 -0.0551 -1.3128 0.0000 1.7264 0.7195
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 -0.5338 0.2849 0.5840
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.1840 0.0338 0.0382
9 0.7014 -0.0294 0.0000 0.4929 0.5256
10 0.0294 0.7014 0.0000 0.4929 0.5256
Ground to excited state transition 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 0.0362 0.8616 0.0000
10 -0.8616 0.0362 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 -1.3113 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8591 -0.8591 -0.7386 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 -0.4520 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.8616 -0.0362
10 0.0000 0.0000 0.0000 0.0000 0.0362 0.8616
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 33.5718 -33.5718 0.0000 0.0000
10 -33.5718 33.5718 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 -0.8853 0.8853 0.5902
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0539 0.0539 0.0360
9 -0.9208 -0.0016 0.0000 0.9224 0.6150
10 -0.0016 -0.9208 0.0000 0.9224 0.6150
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 2.1553 eV 575.26 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.78051
1A -> 4A 0.24684
1B -> 2B 0.78051
1B -> 4B -0.24684
1A <- 2A -0.38102
1A <- 4A 0.16311
1B <- 2B 0.38102
1B <- 4B -0.16311
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.00556624405
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 8.8509 eV 140.08 nm f=0.5965 <S**2>=0.000
1A -> 2A 0.71212
1B -> 2B 0.71212
1A <- 2A -0.10986
1B <- 2B -0.10986
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.5472 eV 107.37 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70461
1B -> 3B 0.70461
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.4361 eV 92.28 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70758
1B -> 3B 0.70758
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.8322 eV 89.63 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.19330
1A -> 4A -0.67882
1B -> 2B 0.19330
1B -> 4B 0.67882
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.3156 eV 86.61 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.46371
1A -> 6A -0.53353
1B -> 5B 0.46371
1B -> 6B 0.53353
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.3156 eV 86.61 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.53353
1A -> 6A -0.46371
1B -> 5B -0.53353
1B -> 6B 0.46371
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.0546 eV 77.23 nm f=0.0338 <S**2>=0.000
1A -> 4A -0.70486
1B -> 4B -0.70486
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.0105 eV 72.89 nm f=0.7195 <S**2>=0.000
1A -> 5A -0.43283
1A -> 6A -0.56002
1B -> 5B -0.43282
1B -> 6B -0.56003
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.0105 eV 72.89 nm f=0.7195 <S**2>=0.000
1A -> 5A -0.56002
1A -> 6A 0.43283
1B -> 5B -0.56003
1B -> 6B 0.43282
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:39:25 2021, MaxMem= 33554432 cpu: 8.1
(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
Leave Link 202 at Mon Jan 11 09:39:25 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 0.3919831175 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:39:26 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= 6.51D-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 Mon Jan 11 09:39:26 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:39:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:39:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
Leave Link 401 at Mon Jan 11 09:39:27 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=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= -1.07538937019035
DIIS: error= 3.02D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.07538937019035 IErMin= 1 ErrMin= 3.02D-03
ErrMax= 3.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-04 BMatP= 2.69D-04
IDIUse=3 WtCom= 9.70D-01 WtEn= 3.02D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.648 Goal= None Shift= 0.000
Gap= 1.648 Goal= None Shift= 0.000
GapD= 1.648 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=8.49D-05 MaxDP=1.63D-03 OVMax= 6.75D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.07547070634048 Delta-E= -0.000081336150 Rises=F Damp=F
DIIS: error= 1.19D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.07547070634048 IErMin= 2 ErrMin= 1.19D-04
ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 2.69D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
Coeff-Com: -0.158D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.158D-01 0.102D+01
Gap= 0.367 Goal= None Shift= 0.000
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=6.29D-06 MaxDP=1.48D-04 DE=-8.13D-05 OVMax= 2.80D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.07547119107013 Delta-E= -0.000000484730 Rises=F Damp=F
DIIS: error= 1.00D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.07547119107013 IErMin= 1 ErrMin= 1.00D-05
ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-09 BMatP= 4.18D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.367 Goal= None Shift= 0.000
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=6.29D-06 MaxDP=1.48D-04 DE=-4.85D-07 OVMax= 3.36D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.07547119334469 Delta-E= -0.000000002275 Rises=F Damp=F
DIIS: error= 1.24D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.07547119334469 IErMin= 2 ErrMin= 1.24D-06
ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-11 BMatP= 4.18D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.140D+00 0.114D+01
Coeff: -0.140D+00 0.114D+01
Gap= 0.367 Goal= None Shift= 0.000
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=1.67D-07 MaxDP=3.19D-06 DE=-2.27D-09 OVMax= 5.40D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.07547119338955 Delta-E= -0.000000000045 Rises=F Damp=F
DIIS: error= 4.04D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.07547119338955 IErMin= 3 ErrMin= 4.04D-08
ErrMax= 4.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-14 BMatP= 7.18D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.106D-01-0.988D-01 0.109D+01
Coeff: 0.106D-01-0.988D-01 0.109D+01
Gap= 0.367 Goal= None Shift= 0.000
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=6.52D-09 MaxDP=1.07D-07 DE=-4.49D-11 OVMax= 1.43D-07
SCF Done: E(UBHandHLYP) = -1.07547119339 A.U. after 5 cycles
NFock= 5 Conv=0.65D-08 -V/T= 2.3368
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.045407835202D-01 PE=-2.734542517016D+00 EE= 4.625474226324D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:39:28 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 0.15532553D+02
**** Warning!!: The largest beta MO coefficient is 0.15532553D+02
Leave Link 801 at Mon Jan 11 09:39:28 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 1.186287388859414
Root 2 : 8.559786669171425
Root 3 : 11.459916256770200
Root 4 : 13.333039520442850
Root 5 : 13.592951888926530
Root 6 : 14.197852065235500
Root 7 : 14.197852065246250
Root 8 : 15.727356305980460
Root 9 : 16.859213577211480
Root 10 : 16.859213577226710
Iteration 2 Dimension 40 NMult 20 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001015980317035
Root 2 has converged.
Root 3 not converged, maximum delta is 0.004689545110466
Root 4 not converged, maximum delta is 0.004414680205995
Root 5 not converged, maximum delta is 0.001156858762797
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001308041836561
Root 9 not converged, maximum delta is 0.001320573701231
Root 10 not converged, maximum delta is 0.001320573701270
Excitation Energies [eV] at current iteration:
Root 1 : 1.185747923771283 Change is -0.000539465088131
Root 2 : 8.559729011102515 Change is -0.000057658068909
Root 3 : 11.458936128063880 Change is -0.000980128706325
Root 4 : 13.331772887010210 Change is -0.001266633432646
Root 5 : 13.592222592659010 Change is -0.000729296267518
Root 6 : 14.197692170156890 Change is -0.000159895078609
Root 7 : 14.197692170167850 Change is -0.000159895078394
Root 8 : 15.726616441339000 Change is -0.000739864641454
Root 9 : 16.858853501735570 Change is -0.000360075475917
Root 10 : 16.858853501750340 Change is -0.000360075476380
Iteration 3 Dimension 54 NMult 40 NNew 14
CISAX will form 14 AO SS matrices at one time.
NMat= 14 NSing= 14 JSym2X= 0.
DSYEVD-2 returned Info= 109 IAlg= 4 N= 54 NDim= 54 NE2= 449754 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001132497382445
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.104780260920512
Root 7 not converged, maximum delta is 0.104780260920355
Root 8 has converged.
Root 9 not converged, maximum delta is 0.355765613679749
Root 10 not converged, maximum delta is 0.355765613679466
Excitation Energies [eV] at current iteration:
Root 1 : 1.185747642767502 Change is -0.000000281003781
Root 2 : 8.559729002589332 Change is -0.000000008513183
Root 3 : 11.458900141409970 Change is -0.000035986653908
Root 4 : 13.331751920193790 Change is -0.000020966816417
Root 5 : 13.592221087036000 Change is -0.000001505623017
Root 6 : 14.197692113995960 Change is -0.000000056160927
Root 7 : 14.197692114006680 Change is -0.000000056161175
Root 8 : 15.726612869108250 Change is -0.000003572230756
Root 9 : 16.858851574815840 Change is -0.000001926919729
Root 10 : 16.858851574821240 Change is -0.000001926929100
Iteration 4 Dimension 62 NMult 54 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 0.224685384472746
Root 7 not converged, maximum delta is 0.224685384472577
Root 8 has converged.
Root 9 not converged, maximum delta is 0.050058938174509
Root 10 not converged, maximum delta is 0.050058938174578
Excitation Energies [eV] at current iteration:
Root 1 : 1.185747642767779 Change is 0.000000000000277
Root 2 : 8.559729002589398 Change is 0.000000000000066
Root 3 : 11.458899628475990 Change is -0.000000512933982
Root 4 : 13.331751920193810 Change is 0.000000000000020
Root 5 : 13.592221087036000 Change is 0.000000000000006
Root 6 : 14.197691856778900 Change is -0.000000257217062
Root 7 : 14.197691856788910 Change is -0.000000257217769
Root 8 : 15.726612869108220 Change is -0.000000000000027
Root 9 : 16.858851571756950 Change is -0.000000003058891
Root 10 : 16.858851571758970 Change is -0.000000003062263
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.860 Y2= 0.860 X2-Y2-1=-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= 1.034 Y2= 0.034 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=-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= 1.002 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= 5 X2= 1.006 Y2= 0.006 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= 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= 1.002 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= 1.013 Y2= 0.013 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=-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= 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 1.6929 2.8659 0.6010
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.2519 0.0635 0.0245
9 0.8479 -1.0171 0.0000 1.7535 0.7242
10 -1.0171 -0.8479 0.0000 1.7535 0.7242
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 -0.5268 0.2775 0.5881
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.1573 0.0247 0.0285
9 -0.4465 0.5356 0.0000 0.4862 0.5232
10 0.5356 0.4465 0.0000 0.4862 0.5232
Ground to excited state transition 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 -0.6832 -0.5696 0.0000
10 -0.5696 0.6832 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 -1.3439 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8678 -0.8678 -0.7440 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 -0.4012 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.5696 0.6832
10 0.0000 0.0000 0.0000 0.0000 0.6832 0.5696
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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
9 409.6566 -409.6566 0.0000 0.0000
10 -409.6566 409.6566 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 -0.8918 0.8918 0.5945
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0396 0.0396 0.0264
9 -0.3786 -0.5447 0.0000 0.9234 0.6156
10 -0.5447 -0.3786 0.0000 0.9234 0.6156
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 1.1857 eV 1045.62 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.91530
1A -> 4A 0.29152
1B -> 2B 0.91530
1B -> 4B -0.29152
1A <- 2A -0.60905
1A <- 4A 0.23098
1B <- 2B 0.60905
1B <- 4B -0.23098
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.03189576743
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 8.5597 eV 144.85 nm f=0.6010 <S**2>=0.000
1A -> 2A 0.71358
1B -> 2B 0.71358
1A <- 2A -0.11964
1B <- 2B -0.11964
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.4589 eV 108.20 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70471
1B -> 3B 0.70471
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.3318 eV 93.00 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70754
1B -> 3B 0.70754
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.5922 eV 91.22 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.18620
1A -> 4A -0.68097
1B -> 2B 0.18620
1B -> 4B 0.68097
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.1977 eV 87.33 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.53021
1A -> 6A -0.46757
1B -> 5B 0.46762
1B -> 6B -0.53017
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1977 eV 87.33 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.46757
1A -> 6A 0.53021
1B -> 5B -0.53017
1B -> 6B -0.46762
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.7266 eV 78.84 nm f=0.0245 <S**2>=0.000
1A -> 2A 0.10059
1A -> 4A -0.70467
1B -> 2B 0.10059
1B -> 4B -0.70467
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.8589 eV 73.54 nm f=0.7242 <S**2>=0.000
1A -> 5A -0.69692
1A -> 6A 0.12352
1B -> 5B 0.12358
1B -> 6B -0.69691
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.8589 eV 73.54 nm f=0.7242 <S**2>=0.000
1A -> 5A -0.12352
1A -> 6A -0.69692
1B -> 5B -0.69691
1B -> 6B -0.12358
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:39:38 2021, MaxMem= 33554432 cpu: 8.4
(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
Leave Link 202 at Mon Jan 11 09:39:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.3779837204 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:39:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 7.34D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Mon Jan 11 09:39:39 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:39:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:39:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
Leave Link 401 at Mon Jan 11 09:39:39 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=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= -1.06629205585517
DIIS: error= 2.86D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.06629205585517 IErMin= 1 ErrMin= 2.86D-03
ErrMax= 2.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 2.29D-04
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.86D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.621 Goal= None Shift= 0.000
Gap= 1.621 Goal= None Shift= 0.000
GapD= 1.621 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=8.22D-05 MaxDP=1.63D-03 OVMax= 6.37D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.06636344800726 Delta-E= -0.000071392152 Rises=F Damp=F
DIIS: error= 1.02D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.06636344800726 IErMin= 2 ErrMin= 1.02D-04
ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 2.29D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
Coeff-Com: -0.173D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.173D-01 0.102D+01
Gap= 0.353 Goal= None Shift= 0.000
Gap= 0.353 Goal= None Shift= 0.000
RMSDP=6.36D-06 MaxDP=1.48D-04 DE=-7.14D-05 OVMax= 2.73D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.06636365665538 Delta-E= -0.000000208648 Rises=F Damp=F
DIIS: error= 9.14D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.06636365665538 IErMin= 1 ErrMin= 9.14D-06
ErrMax= 9.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-09 BMatP= 3.99D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.353 Goal= None Shift= 0.000
Gap= 0.353 Goal= None Shift= 0.000
RMSDP=6.36D-06 MaxDP=1.48D-04 DE=-2.09D-07 OVMax= 3.24D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.06636365872791 Delta-E= -0.000000002073 Rises=F Damp=F
DIIS: error= 1.13D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.06636365872791 IErMin= 2 ErrMin= 1.13D-06
ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-11 BMatP= 3.99D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.131D+00 0.113D+01
Coeff: -0.131D+00 0.113D+01
Gap= 0.353 Goal= None Shift= 0.000
Gap= 0.353 Goal= None Shift= 0.000
RMSDP=1.63D-07 MaxDP=3.22D-06 DE=-2.07D-09 OVMax= 5.16D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.06636365876854 Delta-E= -0.000000000041 Rises=F Damp=F
DIIS: error= 3.76D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.06636365876854 IErMin= 3 ErrMin= 3.76D-08
ErrMax= 3.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-14 BMatP= 6.40D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.774D-02-0.866D-01 0.108D+01
Coeff: 0.774D-02-0.866D-01 0.108D+01
Gap= 0.353 Goal= None Shift= 0.000
Gap= 0.353 Goal= None Shift= 0.000
RMSDP=7.70D-09 MaxDP=1.31D-07 DE=-4.06D-11 OVMax= 1.75D-07
SCF Done: E(UBHandHLYP) = -1.06636365877 A.U. after 5 cycles
NFock= 5 Conv=0.77D-08 -V/T= 2.3457
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.924379507314D-01 PE=-2.690035345469D+00 EE= 4.532500155471D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:39:40 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 0.14737340D+02
**** Warning!!: The largest beta MO coefficient is 0.14737340D+02
Leave Link 801 at Mon Jan 11 09:39:40 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 9 was old state 10
New state 10 was old state 9
Excitation Energies [eV] at current iteration:
Root 1 : -1.137075892713325
Root 2 : 8.278624491060755
Root 3 : 11.379011013397910
Root 4 : 13.235378942756460
Root 5 : 13.370278058977090
Root 6 : 14.093795192165680
Root 7 : 14.093795192177050
Root 8 : 15.423150199318290
Root 9 : 16.720059714056080
Root 10 : 16.720059714069590
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.004567926574226
Root 4 not converged, maximum delta is 0.004521118513776
Root 5 not converged, maximum delta is 0.001411347578134
Root 6 not converged, maximum delta is 0.004883688828370
Root 7 not converged, maximum delta is 0.004883688828355
Root 8 not converged, maximum delta is 0.001074495365599
Root 9 not converged, maximum delta is 0.047840005802411
Root 10 not converged, maximum delta is 0.047840005802400
Excitation Energies [eV] at current iteration:
Root 1 : -1.137235138022394 Change is -0.000159245309068
Root 2 : 8.278569582533381 Change is -0.000054908527375
Root 3 : 11.378027295266410 Change is -0.000983718131499
Root 4 : 13.234129671336310 Change is -0.001249271420155
Root 5 : 13.369820723706760 Change is -0.000457335270322
Root 6 : 14.093594232380890 Change is -0.000200959784798
Root 7 : 14.093594232393250 Change is -0.000200959783795
Root 8 : 15.422643657859770 Change is -0.000506541458529
Root 9 : 16.719637242195650 Change is -0.000422471860433
Root 10 : 16.719637242208260 Change is -0.000422471861330
Iteration 3 Dimension 56 NMult 40 NNew 16
CISAX will form 16 AO SS matrices at one time.
NMat= 16 NSing= 16 JSym2X= 0.
DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV.
DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001268427083934
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.033645111626498
Root 7 not converged, maximum delta is 0.033645111626582
Root 8 has converged.
Root 9 not converged, maximum delta is 0.054874188507029
Root 10 not converged, maximum delta is 0.054874188507087
Excitation Energies [eV] at current iteration:
Root 1 : -1.137234093389990 Change is 0.000001044632404
Root 2 : 8.278569544850376 Change is -0.000000037683006
Root 3 : 11.377988222018470 Change is -0.000039073247939
Root 4 : 13.234107888142770 Change is -0.000021783193539
Root 5 : 13.369820441008190 Change is -0.000000282698570
Root 6 : 14.093593832388440 Change is -0.000000399992443
Root 7 : 14.093593832400140 Change is -0.000000399993107
Root 8 : 15.422640498440630 Change is -0.000003159419132
Root 9 : 16.719635653630500 Change is -0.000001588565151
Root 10 : 16.719635653642910 Change is -0.000001588565351
Iteration 4 Dimension 62 NMult 56 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 0.023887470714276
Root 7 not converged, maximum delta is 0.023887470714392
Root 8 has converged.
Root 9 not converged, maximum delta is 0.149899543488278
Root 10 not converged, maximum delta is 0.149899543488310
Excitation Energies [eV] at current iteration:
Root 1 : -1.137234093390636 Change is -0.000000000000646
Root 2 : 8.278569544850523 Change is 0.000000000000148
Root 3 : 11.377987564132580 Change is -0.000000657885897
Root 4 : 13.234107888142740 Change is -0.000000000000029
Root 5 : 13.369820441008040 Change is -0.000000000000153
Root 6 : 14.093593831381730 Change is -0.000000001006711
Root 7 : 14.093593831393190 Change is -0.000000001006956
Root 8 : 15.422640498440450 Change is -0.000000000000184
Root 9 : 16.719635649171910 Change is -0.000000004458586
Root 10 : 16.719635649184030 Change is -0.000000004458873
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.836 Y2= 0.836 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= 1.039 Y2= 0.039 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= 1.002 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= 5 X2= 1.006 Y2= 0.006 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= 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= 1.002 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= 1.014 Y2= 0.014 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.7251 2.9759 0.6036
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.2109 0.0445 0.0168
9 -1.3187 -0.2003 0.0000 1.7790 0.7287
10 0.2003 -1.3187 0.0000 1.7790 0.7287
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 -0.5190 0.2694 0.5903
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.1319 0.0174 0.0205
9 0.6848 0.1040 0.0000 0.4798 0.5206
10 -0.1040 0.6848 0.0000 0.4798 0.5206
Ground to excited state transition 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 -0.1376 0.9059 0.0000
10 -0.9059 -0.1376 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 -1.3731 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8759 -0.8759 -0.7494 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 -0.3490 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.9059 0.1376
10 0.0000 0.0000 0.0000 0.0000 -0.1376 0.9059
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -128.2828 128.2828 0.0000 0.0000
10 128.2828 -128.2828 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 -0.8953 0.8953 0.5969
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0278 0.0278 0.0185
9 -0.9030 -0.0208 0.0000 0.9239 0.6159
10 -0.0208 -0.9030 0.0000 0.9239 0.6159
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.1372 eV -1090.23 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.91218
1A -> 4A 0.28114
1B -> 2B 0.91218
1B -> 4B -0.28114
1A <- 2A -0.60221
1A <- 4A 0.22340
1B <- 2B 0.60221
1B <- 4B -0.22340
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.10815624452
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 8.2786 eV 149.77 nm f=0.6036 <S**2>=0.000
1A -> 2A 0.71528
1B -> 2B 0.71528
1A <- 2A -0.12968
1B <- 2B -0.12968
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.3780 eV 108.97 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70480
1B -> 3B 0.70480
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.2341 eV 93.69 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70751
1B -> 3B 0.70751
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.3698 eV 92.73 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.17940
1A -> 4A -0.68295
1B -> 2B 0.17940
1B -> 4B 0.68295
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.0936 eV 87.97 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.68337
1A -> 6A 0.18115
1B -> 5B 0.68337
1B -> 6B -0.18116
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.0936 eV 87.97 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.18115
1A -> 6A 0.68337
1B -> 5B -0.18116
1B -> 6B -0.68337
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.4226 eV 80.39 nm f=0.0168 <S**2>=0.000
1A -> 2A 0.10263
1A -> 4A -0.70456
1B -> 2B 0.10263
1B -> 4B -0.70456
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.7196 eV 74.15 nm f=0.7287 <S**2>=0.000
1A -> 5A -0.70606
1B -> 5B -0.70606
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.7196 eV 74.15 nm f=0.7287 <S**2>=0.000
1A -> 6A -0.70606
1B -> 6B -0.70606
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:39:49 2021, MaxMem= 33554432 cpu: 8.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 19 2.740103
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.450000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.450000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 477.0084188 477.0084188
Leave Link 202 at Mon Jan 11 09:39:49 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=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:39:49 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:39:50 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:39:50 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:39:50 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=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= -1.05741606346297
DIIS: error= 2.70D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.05741606346297 IErMin= 1 ErrMin= 2.70D-03
ErrMax= 2.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 1.95D-04
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.70D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.603 Goal= None Shift= 0.000
Gap= 1.603 Goal= None Shift= 0.000
GapD= 1.603 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.96D-05 MaxDP=1.62D-03 OVMax= 6.02D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.05747876393850 Delta-E= -0.000062700476 Rises=F Damp=F
DIIS: error= 8.79D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.05747876393850 IErMin= 2 ErrMin= 8.79D-05
ErrMax= 8.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 1.95D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.187D-01 0.102D+01
Coeff: -0.187D-01 0.102D+01
Gap= 0.339 Goal= None Shift= 0.000
Gap= 0.339 Goal= None Shift= 0.000
RMSDP=6.40D-06 MaxDP=1.48D-04 DE=-6.27D-05 OVMax= 2.67D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.05747879272231 Delta-E= -0.000000028784 Rises=F Damp=F
DIIS: error= 8.13D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.05747879272231 IErMin= 1 ErrMin= 8.13D-06
ErrMax= 8.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 3.47D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.339 Goal= None Shift= 0.000
Gap= 0.339 Goal= None Shift= 0.000
RMSDP=6.40D-06 MaxDP=1.48D-04 DE=-2.88D-08 OVMax= 3.12D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.05747879458762 Delta-E= -0.000000001865 Rises=F Damp=F
DIIS: error= 1.01D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.05747879458762 IErMin= 2 ErrMin= 1.01D-06
ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-11 BMatP= 3.47D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.135D+00 0.113D+01
Coeff: -0.135D+00 0.113D+01
Gap= 0.339 Goal= None Shift= 0.000
Gap= 0.339 Goal= None Shift= 0.000
RMSDP=1.63D-07 MaxDP=3.26D-06 DE=-1.87D-09 OVMax= 4.97D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.05747879462433 Delta-E= -0.000000000037 Rises=F Damp=F
DIIS: error= 3.14D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.05747879462433 IErMin= 3 ErrMin= 3.14D-08
ErrMax= 3.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-14 BMatP= 5.72D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.815D-02-0.858D-01 0.108D+01
Coeff: 0.815D-02-0.858D-01 0.108D+01
Gap= 0.339 Goal= None Shift= 0.000
Gap= 0.339 Goal= None Shift= 0.000
RMSDP=6.88D-09 MaxDP=1.17D-07 DE=-3.67D-11 OVMax= 1.49D-07
SCF Done: E(UBHandHLYP) = -1.05747879462 A.U. after 5 cycles
NFock= 5 Conv=0.69D-08 -V/T= 2.3528
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.817179326688D-01 PE=-2.648504957103D+00 EE= 4.443584307825D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:39:52 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 0.13992620D+02
**** Warning!!: The largest beta MO coefficient is 0.13992620D+02
Leave Link 801 at Mon Jan 11 09:39:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.876674866733643
Root 2 : 8.007317401020936
Root 3 : 11.304818478961640
Root 4 : 13.143813700669690
Root 5 : 13.164007140012120
Root 6 : 14.002504691488650
Root 7 : 14.002504691497890
Root 8 : 15.141717546626780
Root 9 : 16.592416499283260
Root 10 : 16.592416499295730
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.004362455956810
Root 4 not converged, maximum delta is 0.004551582128029
Root 5 not converged, maximum delta is 0.001530702288877
Root 6 not converged, maximum delta is 0.154365625121066
Root 7 not converged, maximum delta is 0.154365625121026
Root 8 not converged, maximum delta is 0.001065604308296
Root 9 not converged, maximum delta is 0.112460324610094
Root 10 not converged, maximum delta is 0.112460324610057
Excitation Energies [eV] at current iteration:
Root 1 : -1.876735702823000 Change is -0.000060836089357
Root 2 : 8.007254116147021 Change is -0.000063284873915
Root 3 : 11.303820206836940 Change is -0.000998272124702
Root 4 : 13.142607601500590 Change is -0.001206099169105
Root 5 : 13.163547827815930 Change is -0.000459312196195
Root 6 : 14.002280584974090 Change is -0.000224106514553
Root 7 : 14.002280584982720 Change is -0.000224106515172
Root 8 : 15.141339442491590 Change is -0.000378104135191
Root 9 : 16.592025688588110 Change is -0.000390810695154
Root 10 : 16.592025688598940 Change is -0.000390810696783
Iteration 3 Dimension 56 NMult 40 NNew 16
CISAX will form 16 AO SS matrices at one time.
NMat= 16 NSing= 16 JSym2X= 0.
DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001389288153911
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.159312103992730
Root 7 not converged, maximum delta is 0.159312103992620
Root 8 has converged.
Root 9 not converged, maximum delta is 0.123461051492490
Root 10 not converged, maximum delta is 0.123461051492506
Excitation Energies [eV] at current iteration:
Root 1 : -1.876733926599136 Change is 0.000001776223864
Root 2 : 8.007254077817109 Change is -0.000000038329912
Root 3 : 11.303779095356340 Change is -0.000041111480596
Root 4 : 13.142585135766580 Change is -0.000022465734005
Root 5 : 13.163547486341770 Change is -0.000000341474155
Root 6 : 14.002280162513910 Change is -0.000000422460186
Root 7 : 14.002280162523140 Change is -0.000000422459573
Root 8 : 15.141337819183960 Change is -0.000001623307628
Root 9 : 16.592024770454230 Change is -0.000000918133880
Root 10 : 16.592024770465690 Change is -0.000000918133258
Iteration 4 Dimension 62 NMult 56 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 0.003670321178056
Root 7 not converged, maximum delta is 0.003670321177977
Root 8 has converged.
Root 9 not converged, maximum delta is 0.013256118310331
Root 10 not converged, maximum delta is 0.013256118310396
Excitation Energies [eV] at current iteration:
Root 1 : -1.876733926599750 Change is -0.000000000000614
Root 2 : 8.007254077817134 Change is 0.000000000000026
Root 3 : 11.303778313544280 Change is -0.000000781812062
Root 4 : 13.142585135766580 Change is 0.000000000000000
Root 5 : 13.163547486341740 Change is -0.000000000000024
Root 6 : 14.002280161826570 Change is -0.000000000687342
Root 7 : 14.002280161835850 Change is -0.000000000687297
Root 8 : 15.141337819183980 Change is 0.000000000000024
Root 9 : 16.592024769180180 Change is -0.000000001274043
Root 10 : 16.592024769192480 Change is -0.000000001273209
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.320 Y2= 0.320 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= 1.045 Y2= 0.045 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= 1.001 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= 1.002 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= 5 X2= 1.006 Y2= 0.006 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.002 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= 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= 1.014 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=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.002 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.7551 3.0805 0.6043
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.1703 0.0290 0.0108
9 -1.2725 0.4285 0.0000 1.8030 0.7329
10 -0.4285 -1.2725 0.0000 1.8030 0.7329
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 -0.5106 0.2607 0.5906
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.1079 0.0116 0.0139
9 0.6522 -0.2196 0.0000 0.4736 0.5178
10 0.2196 0.6522 0.0000 0.4736 0.5178
Ground to excited state transition 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 0.3009 0.8935 0.0000
10 -0.8935 0.3009 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 -1.3991 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8833 -0.8833 -0.7544 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 -0.2956 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.8935 -0.3009
10 0.0000 0.0000 0.0000 0.0000 0.3009 0.8935
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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
9 270.7596 -270.7596 0.0000 0.0000
10 -270.7596 270.7596 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 -0.8961 0.8961 0.5974
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0184 0.0184 0.0122
9 -0.8299 -0.0941 0.0000 0.9240 0.6160
10 -0.0941 -0.8299 0.0000 0.9240 0.6160
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.8767 eV -660.64 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.77897
1A -> 4A 0.22195
1B -> 2B 0.77897
1B -> 4B -0.22195
1A <- 2A -0.36742
1A <- 4A 0.14971
1B <- 2B 0.36742
1B <- 4B -0.14971
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.12644750038
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 8.0073 eV 154.84 nm f=0.6043 <S**2>=0.000
1A -> 2A 0.71722
1B -> 2B 0.71722
1A <- 2A -0.13996
1B <- 2B -0.13996
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.3038 eV 109.68 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70488
1B -> 3B 0.70488
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.1426 eV 94.34 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70747
1B -> 3B 0.70747
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.1635 eV 94.19 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.17295
1A -> 4A -0.68476
1B -> 2B 0.17295
1B -> 4B 0.68476
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.0023 eV 88.55 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.64727
1A -> 6A -0.28443
1B -> 5B 0.63540
1B -> 6B 0.31004
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.0023 eV 88.55 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.28443
1A -> 6A 0.64727
1B -> 5B 0.31004
1B -> 6B -0.63540
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.1413 eV 81.88 nm f=0.0108 <S**2>=0.000
1A -> 2A 0.10410
1A -> 4A -0.70451
1B -> 2B 0.10410
1B -> 4B -0.70451
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.5920 eV 74.73 nm f=0.7329 <S**2>=0.000
1A -> 5A -0.67758
1A -> 6A -0.20446
1B -> 5B -0.66888
1B -> 6B -0.23133
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.5920 eV 74.73 nm f=0.7329 <S**2>=0.000
1A -> 5A 0.20446
1A -> 6A -0.67758
1B -> 5B 0.23133
1B -> 6B -0.66888
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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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=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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 Mon Jan 11 09:40:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:40:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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= -1.04878306254824
DIIS: error= 2.54D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04878306254824 IErMin= 1 ErrMin= 2.54D-03
ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 1.66D-04
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.594 Goal= None Shift= 0.000
Gap= 1.594 Goal= None Shift= 0.000
GapD= 1.594 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.69D-05 MaxDP=1.61D-03 OVMax= 5.68D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.04883817835569 Delta-E= -0.000055115807 Rises=F Damp=F
DIIS: error= 7.50D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04883817835569 IErMin= 2 ErrMin= 7.50D-05
ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 1.66D-04
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= 0.325 Goal= None Shift= 0.000
Gap= 0.325 Goal= None Shift= 0.000
RMSDP=6.39D-06 MaxDP=1.48D-04 DE=-5.51D-05 OVMax= 2.60D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.04883851666969 Delta-E= -0.000000338314 Rises=F Damp=F
DIIS: error= 7.32D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04883851666969 IErMin= 1 ErrMin= 7.32D-06
ErrMax= 7.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 2.81D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.325 Goal= None Shift= 0.000
Gap= 0.325 Goal= None Shift= 0.000
RMSDP=6.39D-06 MaxDP=1.48D-04 DE=-3.38D-07 OVMax= 2.98D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.04883851833164 Delta-E= -0.000000001662 Rises=F Damp=F
DIIS: error= 9.00D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04883851833164 IErMin= 2 ErrMin= 9.00D-07
ErrMax= 9.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-11 BMatP= 2.81D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.147D+00 0.115D+01
Coeff: -0.147D+00 0.115D+01
Gap= 0.325 Goal= None Shift= 0.000
Gap= 0.325 Goal= None Shift= 0.000
RMSDP=1.64D-07 MaxDP=3.30D-06 DE=-1.66D-09 OVMax= 4.82D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.04883851836475 Delta-E= -0.000000000033 Rises=F Damp=F
DIIS: error= 2.45D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.04883851836475 IErMin= 3 ErrMin= 2.45D-08
ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-14 BMatP= 5.06D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-01-0.971D-01 0.109D+01
Coeff: 0.113D-01-0.971D-01 0.109D+01
Gap= 0.325 Goal= None Shift= 0.000
Gap= 0.325 Goal= None Shift= 0.000
RMSDP=4.78D-09 MaxDP=8.00D-08 DE=-3.31D-11 OVMax= 9.20D-08
SCF Done: E(UBHandHLYP) = -1.04883851836 A.U. after 5 cycles
NFock= 5 Conv=0.48D-08 -V/T= 2.3581
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.722584020323D-01 PE=-2.609730898459D+00 EE= 4.358491723352D-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 0.13321665D+02
**** Warning!!: The largest beta MO coefficient is 0.13321665D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 4 was old state 5
New state 5 was old state 4
Excitation Energies [eV] at current iteration:
Root 1 : -2.311374418541192
Root 2 : 7.745692170067941
Root 3 : 11.236561245547470
Root 4 : 12.972459699500830
Root 5 : 13.057832248407510
Root 6 : 13.923072989657720
Root 7 : 13.923072989669260
Root 8 : 14.881694573469240
Root 9 : 16.475695309292130
Root 10 : 16.475695309305300
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.004112286722577
Root 4 not converged, maximum delta is 0.001325335983111
Root 5 not converged, maximum delta is 0.004532276996515
Root 6 not converged, maximum delta is 0.006105111810421
Root 7 not converged, maximum delta is 0.006105111810401
Root 8 not converged, maximum delta is 0.001080750325874
Root 9 not converged, maximum delta is 0.024024387944087
Root 10 not converged, maximum delta is 0.024024387944065
Excitation Energies [eV] at current iteration:
Root 1 : -2.311523557530044 Change is -0.000149138988853
Root 2 : 7.745617386929865 Change is -0.000074783138076
Root 3 : 11.235690151119450 Change is -0.000871094428024
Root 4 : 12.972081345904320 Change is -0.000378353596505
Root 5 : 13.056688801704070 Change is -0.001143446703440
Root 6 : 13.922844769046790 Change is -0.000228220610922
Root 7 : 13.922844769058470 Change is -0.000228220610792
Root 8 : 14.881274206512200 Change is -0.000420366957043
Root 9 : 16.475339139112680 Change is -0.000356170179451
Root 10 : 16.475339139125060 Change is -0.000356170180237
Iteration 3 Dimension 56 NMult 40 NNew 16
CISAX will form 16 AO SS matrices at one time.
NMat= 16 NSing= 16 JSym2X= 0.
DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001454690962165
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.075414376450694
Root 7 not converged, maximum delta is 0.075414376450648
Root 8 has converged.
Root 9 not converged, maximum delta is 0.148546380165448
Root 10 not converged, maximum delta is 0.148546380165391
Excitation Energies [eV] at current iteration:
Root 1 : -2.311514547329746 Change is 0.000009010200298
Root 2 : 7.745617313704255 Change is -0.000000073225610
Root 3 : 11.235649028845120 Change is -0.000041122274322
Root 4 : 12.972080955450420 Change is -0.000000390453908
Root 5 : 13.056665791925950 Change is -0.000023009778120
Root 6 : 13.922844606186140 Change is -0.000000162860647
Root 7 : 13.922844606197550 Change is -0.000000162860919
Root 8 : 14.881272631941230 Change is -0.000001574570970
Root 9 : 16.475337655329230 Change is -0.000001483783457
Root 10 : 16.475337655341710 Change is -0.000001483783348
Iteration 4 Dimension 60 NMult 56 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 404778 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 0.072749496856382
Root 7 not converged, maximum delta is 0.072749496856359
Root 8 has converged.
Root 9 not converged, maximum delta is 0.124433730006852
Root 10 not converged, maximum delta is 0.124433730006821
Excitation Energies [eV] at current iteration:
Root 1 : -2.311514547330769 Change is -0.000000000001023
Root 2 : 7.745617313704151 Change is -0.000000000000104
Root 3 : 11.235648233616730 Change is -0.000000795228394
Root 4 : 12.972080955450400 Change is -0.000000000000020
Root 5 : 13.056665791926000 Change is 0.000000000000051
Root 6 : 13.922844606175290 Change is -0.000000000010855
Root 7 : 13.922844606187000 Change is -0.000000000010556
Root 8 : 14.881272631941220 Change is -0.000000000000006
Root 9 : 16.475337651752910 Change is -0.000000003576316
Root 10 : 16.475337651766080 Change is -0.000000003575633
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.174 Y2= 0.174 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= 1.051 Y2= 0.051 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= 1.001 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=-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=-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= 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= 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 1.7832 3.1797 0.6034
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.1304 0.0170 0.0062
9 -1.3505 0.0417 0.0000 1.8255 0.7368
10 -0.0417 -1.3505 0.0000 1.8255 0.7368
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 -0.5016 0.2516 0.5893
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0852 0.0073 0.0088
9 0.6834 -0.0211 0.0000 0.4675 0.5148
10 0.0211 0.6834 0.0000 0.4675 0.5148
Ground to excited state transition 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 0.0299 0.9686 0.0000
10 -0.9686 0.0299 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.4219 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 -0.8900 -0.8900 -0.7593 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 -0.2415 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.9686 -0.0299
10 0.0000 0.0000 0.0000 0.0000 0.0299 0.9686
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 28.5719 -28.5719 0.0000 0.0000
10 -28.5719 28.5719 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 -0.8945 0.8945 0.5963
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0111 0.0111 0.0074
9 -0.9230 -0.0009 0.0000 0.9238 0.6159
10 -0.0009 -0.9230 0.0000 0.9238 0.6159
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.3115 eV -536.38 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.73806
1A -> 4A 0.19764
1B -> 2B 0.73806
1B -> 4B -0.19764
1A <- 2A -0.26602
1A <- 4A 0.11956
1B <- 2B 0.26602
1B <- 4B -0.11956
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.13378511863
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 7.7456 eV 160.07 nm f=0.6034 <S**2>=0.000
1A -> 2A 0.71940
1B -> 2B 0.71940
1A <- 2A -0.15047
1B <- 2B -0.15047
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.2356 eV 110.35 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70497
1B -> 3B 0.70497
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.9721 eV 95.58 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.16689
1A -> 4A -0.68640
1B -> 2B 0.16689
1B -> 4B 0.68640
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 13.0567 eV 94.96 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: 3.000-?Sym 13.9228 eV 89.05 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.49562
1A -> 6A 0.50425
1B -> 5B 0.16385
1B -> 6B 0.68780
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9228 eV 89.05 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.50425
1A -> 6A 0.49562
1B -> 5B -0.68780
1B -> 6B 0.16385
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.8813 eV 83.32 nm f=0.0062 <S**2>=0.000
1A -> 2A 0.10510
1A -> 4A -0.70451
1B -> 2B 0.10510
1B -> 4B -0.70451
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.4753 eV 75.25 nm f=0.7368 <S**2>=0.000
1A -> 5A -0.56487
1A -> 6A 0.42641
1B -> 5B -0.26334
1B -> 6B -0.65693
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.4753 eV 75.25 nm f=0.7368 <S**2>=0.000
1A -> 5A -0.42641
1A -> 6A -0.56487
1B -> 5B -0.65693
1B -> 6B 0.26334
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 8.0
(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
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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 0.3414046507 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 9.89D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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= -1.04040889831816
DIIS: error= 2.37D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04040889831816 IErMin= 1 ErrMin= 2.37D-03
ErrMax= 2.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.42D-04
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.595 Goal= None Shift= 0.000
Gap= 1.595 Goal= None Shift= 0.000
GapD= 1.595 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.43D-05 MaxDP=1.59D-03 OVMax= 5.37D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.04045739390418 Delta-E= -0.000048495586 Rises=F Damp=F
DIIS: error= 6.37D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04045739390418 IErMin= 2 ErrMin= 6.37D-05
ErrMax= 6.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 1.42D-04
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= 0.312 Goal= None Shift= 0.000
Gap= 0.312 Goal= None Shift= 0.000
RMSDP=6.33D-06 MaxDP=1.47D-04 DE=-4.85D-05 OVMax= 2.54D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.04045812259908 Delta-E= -0.000000728695 Rises=F Damp=F
DIIS: error= 6.81D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04045812259908 IErMin= 1 ErrMin= 6.81D-06
ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 2.33D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.312 Goal= None Shift= 0.000
Gap= 0.312 Goal= None Shift= 0.000
RMSDP=6.33D-06 MaxDP=1.47D-04 DE=-7.29D-07 OVMax= 2.86D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.04045812408821 Delta-E= -0.000000001489 Rises=F Damp=F
DIIS: error= 8.15D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04045812408821 IErMin= 2 ErrMin= 8.15D-07
ErrMax= 8.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-11 BMatP= 2.33D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.154D+00 0.115D+01
Coeff: -0.154D+00 0.115D+01
Gap= 0.312 Goal= None Shift= 0.000
Gap= 0.312 Goal= None Shift= 0.000
RMSDP=1.65D-07 MaxDP=3.34D-06 DE=-1.49D-09 OVMax= 4.65D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.04045812411800 Delta-E= -0.000000000030 Rises=F Damp=F
DIIS: error= 2.16D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.04045812411800 IErMin= 3 ErrMin= 2.16D-08
ErrMax= 2.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-14 BMatP= 4.43D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.128D-01-0.102D+00 0.109D+01
Coeff: 0.128D-01-0.102D+00 0.109D+01
Gap= 0.312 Goal= None Shift= 0.000
Gap= 0.312 Goal= None Shift= 0.000
RMSDP=3.40D-09 MaxDP=5.69D-08 DE=-2.98D-11 OVMax= 6.07D-08
SCF Done: E(UBHandHLYP) = -1.04045812412 A.U. after 5 cycles
NFock= 5 Conv=0.34D-08 -V/T= 2.3619
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.639486341227D-01 PE=-2.573512094089D+00 EE= 4.277006851452D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:40:13 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 0.12740278D+02
**** Warning!!: The largest beta MO coefficient is 0.12740278D+02
Leave Link 801 at Mon Jan 11 09:40:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.609920094342244
Root 2 : 7.493555309314235
Root 3 : 11.173926735678210
Root 4 : 12.794588699793820
Root 5 : 12.977193228655410
Root 6 : 13.854729493899920
Root 7 : 13.854729493910950
Root 8 : 14.641440720636840
Root 9 : 16.369332583132030
Root 10 : 16.369332583144520
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.003729906656972
Root 4 not converged, maximum delta is 0.001317566008637
Root 5 not converged, maximum delta is 0.004360930339339
Root 6 not converged, maximum delta is 0.064383032698515
Root 7 not converged, maximum delta is 0.064383032698486
Root 8 not converged, maximum delta is 0.001047140813029
Root 9 not converged, maximum delta is 0.039903104228959
Root 10 not converged, maximum delta is 0.039903104228941
Excitation Energies [eV] at current iteration:
Root 1 : -2.610037567491005 Change is -0.000117473148761
Root 2 : 7.493464897114469 Change is -0.000090412199766
Root 3 : 11.173030000381550 Change is -0.000896735296664
Root 4 : 12.794226985843260 Change is -0.000361713950559
Root 5 : 12.975906778763830 Change is -0.001286449891574
Root 6 : 13.854497164105800 Change is -0.000232329794118
Root 7 : 13.854497164116960 Change is -0.000232329793992
Root 8 : 14.641012376274720 Change is -0.000428344362120
Root 9 : 16.369035547009140 Change is -0.000297036122891
Root 10 : 16.369035547021110 Change is -0.000297036123407
Iteration 3 Dimension 56 NMult 40 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 not converged, maximum delta is 0.001586557638120
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001110721271114
Root 6 not converged, maximum delta is 0.338551102448141
Root 7 not converged, maximum delta is 0.338551102448040
Root 8 has converged.
Root 9 not converged, maximum delta is 0.401555252908842
Root 10 not converged, maximum delta is 0.401555252908764
Excitation Energies [eV] at current iteration:
Root 1 : -2.610024818225289 Change is 0.000012749265717
Root 2 : 7.493464857083148 Change is -0.000000040031321
Root 3 : 11.172987806745350 Change is -0.000042193636199
Root 4 : 12.794226595337940 Change is -0.000000390505321
Root 5 : 12.975878569984350 Change is -0.000028208779477
Root 6 : 13.854496511833020 Change is -0.000000652272783
Root 7 : 13.854496511841290 Change is -0.000000652275662
Root 8 : 14.641010955469980 Change is -0.000001420804741
Root 9 : 16.369034420902040 Change is -0.000001126107097
Root 10 : 16.369034420904140 Change is -0.000001126116973
Iteration 4 Dimension 62 NMult 56 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 0.182178255979047
Root 7 not converged, maximum delta is 0.182178255979095
Root 8 has converged.
New state 9 was old state 10
Root 9 not converged, maximum delta is 0.055744532265420
New state 10 was old state 9
Root 10 not converged, maximum delta is 0.055744532265370
Excitation Energies [eV] at current iteration:
Root 1 : -2.610024818225462 Change is -0.000000000000173
Root 2 : 7.493464857083256 Change is 0.000000000000109
Root 3 : 11.172986898548000 Change is -0.000000908197349
Root 4 : 12.794226595337930 Change is -0.000000000000012
Root 5 : 12.975878432629690 Change is -0.000000137354663
Root 6 : 13.854496511832960 Change is -0.000000000000060
Root 7 : 13.854496511835500 Change is -0.000000000005797
Root 8 : 14.641010955470050 Change is 0.000000000000073
Root 9 : 16.369034420238370 Change is -0.000000000665771
Root 10 : 16.369034420239170 Change is -0.000000000662871
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.103 Y2= 0.103 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= 1.058 Y2= 0.058 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=-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=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.002 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=-7.77D-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= 1.015 Y2= 0.015 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=-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= 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 1.8093 3.2735 0.6010
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.0914 0.0083 0.0030
9 0.8546 -1.0566 0.0000 1.8466 0.7406
10 -1.0566 -0.8546 0.0000 1.8466 0.7406
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 -0.4922 0.2423 0.5865
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0638 0.0041 0.0051
9 -0.4273 0.5283 0.0000 0.4617 0.5117
10 0.5283 0.4273 0.0000 0.4617 0.5117
Ground to excited state transition 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 -0.7738 -0.6258 0.0000
10 -0.6258 0.7738 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 -1.4418 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 -0.8960 -0.8960 -0.7639 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 -0.1870 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.6258 0.7738
10 0.0000 0.0000 0.0000 0.0000 0.7738 0.6258
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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
9 467.6103 -467.6103 0.0000 0.0000
10 -467.6103 467.6103 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 -0.8906 0.8906 0.5937
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0058 0.0058 0.0039
9 -0.3652 -0.5582 0.0000 0.9234 0.6156
10 -0.5582 -0.3652 0.0000 0.9234 0.6156
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.6100 eV -475.03 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.71826
1A -> 4A 0.18195
1B -> 2B 0.71826
1B -> 4B -0.18195
1A <- 2A -0.19988
1A <- 4A 0.10113
1B <- 2B 0.19988
1B <- 4B -0.10113
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.13637477546
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 7.4935 eV 165.46 nm f=0.6010 <S**2>=0.000
1A -> 2A 0.72182
1B -> 2B 0.72182
1A <- 2A -0.16118
1B <- 2B -0.16118
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.1730 eV 110.97 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70506
1B -> 3B 0.70506
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.7942 eV 96.91 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.16122
1A -> 4A -0.68789
1B -> 2B 0.16122
1B -> 4B 0.68789
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.9759 eV 95.55 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: 3.000-?Sym 13.8545 eV 89.49 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.43700
1A -> 6A -0.55586
1B -> 5B 0.55585
1B -> 6B -0.43702
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8545 eV 89.49 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.55586
1A -> 6A 0.43700
1B -> 5B -0.43702
1B -> 6B -0.55585
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.6410 eV 84.68 nm f=0.0030 <S**2>=0.000
1A -> 2A 0.10571
1A -> 4A -0.70456
1B -> 2B 0.10571
1B -> 4B -0.70456
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.3690 eV 75.74 nm f=0.7406 <S**2>=0.000
1A -> 5A -0.49511
1A -> 6A 0.50571
1B -> 5B 0.50570
1B -> 6B -0.49512
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.3690 eV 75.74 nm f=0.7406 <S**2>=0.000
1A -> 5A -0.50571
1A -> 6A -0.49511
1B -> 5B -0.49512
1B -> 6B -0.50570
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:40:21 2021, MaxMem= 33554432 cpu: 8.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 22 3.023562
Leave Link 108 at Mon Jan 11 09:40:21 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 1.600000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.600000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 391.7617971 391.7617971
Leave Link 202 at Mon Jan 11 09:40:21 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 0.3307357554 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:40:22 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= 1.07D-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 Mon Jan 11 09:40:22 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:40:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:40:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:40:22 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= -1.03230429963550
DIIS: error= 2.21D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.03230429963550 IErMin= 1 ErrMin= 2.21D-03
ErrMax= 2.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.20D-04
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.605 Goal= None Shift= 0.000
Gap= 1.605 Goal= None Shift= 0.000
GapD= 1.605 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.19D-05 MaxDP=1.57D-03 OVMax= 5.08D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.03234701420173 Delta-E= -0.000042714566 Rises=F Damp=F
DIIS: error= 6.21D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.03234701420173 IErMin= 2 ErrMin= 6.21D-05
ErrMax= 6.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 1.20D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.221D-01 0.102D+01
Coeff: -0.221D-01 0.102D+01
Gap= 0.300 Goal= None Shift= 0.000
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=6.25D-06 MaxDP=1.45D-04 DE=-4.27D-05 OVMax= 2.47D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.03234762829684 Delta-E= -0.000000614095 Rises=F Damp=F
DIIS: error= 6.27D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.03234762829684 IErMin= 1 ErrMin= 6.27D-06
ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.300 Goal= None Shift= 0.000
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=6.25D-06 MaxDP=1.45D-04 DE=-6.14D-07 OVMax= 2.76D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.03234762964828 Delta-E= -0.000000001351 Rises=F Damp=F
DIIS: error= 7.40D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.03234762964828 IErMin= 2 ErrMin= 7.40D-07
ErrMax= 7.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-11 BMatP= 2.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.155D+00 0.115D+01
Coeff: -0.155D+00 0.115D+01
Gap= 0.300 Goal= None Shift= 0.000
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=1.64D-07 MaxDP=3.39D-06 DE=-1.35D-09 OVMax= 4.47D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.03234762967512 Delta-E= -0.000000000027 Rises=F Damp=F
DIIS: error= 2.16D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.03234762967512 IErMin= 3 ErrMin= 2.16D-08
ErrMax= 2.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-14 BMatP= 3.92D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.130D-01-0.101D+00 0.109D+01
Coeff: 0.130D-01-0.101D+00 0.109D+01
Gap= 0.300 Goal= None Shift= 0.000
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=2.80D-09 MaxDP=4.78D-08 DE=-2.68D-11 OVMax= 5.18D-08
SCF Done: E(UBHandHLYP) = -1.03234762968 A.U. after 5 cycles
NFock= 5 Conv=0.28D-08 -V/T= 2.3643
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.566879381448D-01 PE=-2.539664639579D+00 EE= 4.198933163903D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:40:23 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 0.12569136D+02
**** Warning!!: The largest beta MO coefficient is 0.12569136D+02
Leave Link 801 at Mon Jan 11 09:40:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 9 was old state 10
New state 10 was old state 9
Excitation Energies [eV] at current iteration:
Root 1 : -2.824660190512203
Root 2 : 7.250677416315447
Root 3 : 11.116145802588340
Root 4 : 12.629256304289840
Root 5 : 12.901161749540370
Root 6 : 13.796733232470300
Root 7 : 13.796733232481410
Root 8 : 14.419639817715230
Root 9 : 16.272915023026250
Root 10 : 16.272915023035950
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.003316312702358
Root 4 not converged, maximum delta is 0.001299125350322
Root 5 not converged, maximum delta is 0.004285886739538
Root 6 not converged, maximum delta is 0.122619598402210
Root 7 not converged, maximum delta is 0.122619598402126
Root 8 not converged, maximum delta is 0.001231233173891
Root 9 not converged, maximum delta is 0.036764766028768
Root 10 not converged, maximum delta is 0.036764766028773
Excitation Energies [eV] at current iteration:
Root 1 : -2.824756910934620 Change is -0.000096720422417
Root 2 : 7.250569664523905 Change is -0.000107751791543
Root 3 : 11.115262173231050 Change is -0.000883629357299
Root 4 : 12.628902034080760 Change is -0.000354270209074
Root 5 : 12.899865901998670 Change is -0.001295847541701
Root 6 : 13.796539100351500 Change is -0.000194132118792
Root 7 : 13.796539100363100 Change is -0.000194132118309
Root 8 : 14.419150476647550 Change is -0.000489341067678
Root 9 : 16.272669745227190 Change is -0.000245277799065
Root 10 : 16.272669745237030 Change is -0.000245277798923
Iteration 3 Dimension 56 NMult 40 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 not converged, maximum delta is 0.001721721603153
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001187997191728
New state 6 was old state 7
Root 6 not converged, maximum delta is 0.516013414046210
New state 7 was old state 6
Root 7 not converged, maximum delta is 0.516013414046118
Root 8 has converged.
Root 9 not converged, maximum delta is 0.187185923679308
Root 10 not converged, maximum delta is 0.187185923679223
Excitation Energies [eV] at current iteration:
Root 1 : -2.824742206769750 Change is 0.000014704164869
Root 2 : 7.250569661654237 Change is -0.000000002869668
Root 3 : 11.115218969221460 Change is -0.000043204009586
Root 4 : 12.628901626766590 Change is -0.000000407314175
Root 5 : 12.899835090532450 Change is -0.000030811466222
Root 6 : 13.796538676656030 Change is -0.000000423707073
Root 7 : 13.796538676659710 Change is -0.000000423691795
Root 8 : 14.419149398189270 Change is -0.000001078458284
Root 9 : 16.272669071363560 Change is -0.000000673863630
Root 10 : 16.272669071371040 Change is -0.000000673865987
Iteration 4 Dimension 62 NMult 56 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 0.041723572614705
Root 7 not converged, maximum delta is 0.041723572614716
Root 8 has converged.
Root 9 not converged, maximum delta is 0.109353347644092
Root 10 not converged, maximum delta is 0.109353347644091
Excitation Energies [eV] at current iteration:
Root 1 : -2.824742206768775 Change is 0.000000000000975
Root 2 : 7.250569661654260 Change is 0.000000000000023
Root 3 : 11.115218124747350 Change is -0.000000844474109
Root 4 : 12.628901626766540 Change is -0.000000000000053
Root 5 : 12.899834952358660 Change is -0.000000138173796
Root 6 : 13.796538676602520 Change is -0.000000000053512
Root 7 : 13.796538676607490 Change is -0.000000000052216
Root 8 : 14.419149398189240 Change is -0.000000000000024
Root 9 : 16.272669070702100 Change is -0.000000000661457
Root 10 : 16.272669070706900 Change is -0.000000000664140
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.063 Y2= 0.063 X2-Y2-1= 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= 1.065 Y2= 0.065 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=-7.77D-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= 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=-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=-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= 1.016 Y2= 0.016 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=-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= 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 1.8336 3.3619 0.5972
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.0533 0.0028 0.0010
9 -1.2229 -0.6090 0.0000 1.8664 0.7441
10 0.6090 -1.2229 0.0000 1.8664 0.7441
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 -0.4825 0.2328 0.5824
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0438 0.0019 0.0024
9 0.6046 0.3011 0.0000 0.4562 0.5086
10 -0.3011 0.6046 0.0000 0.4562 0.5086
Ground to excited state transition 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 -0.4552 0.9140 0.0000
10 -0.9140 -0.4552 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 -1.4587 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 -0.9014 -0.9014 -0.7683 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 -0.1324 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.9140 0.4552
10 0.0000 0.0000 0.0000 0.0000 -0.4552 0.9140
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -393.6361 393.6361 0.0000 0.0000
10 393.6361 -393.6361 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 -0.8846 0.8846 0.5897
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0023 0.0023 0.0016
9 -0.7394 -0.1834 0.0000 0.9227 0.6152
10 -0.1834 -0.7394 0.0000 0.9227 0.6152
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.8247 eV -438.92 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70727
1A -> 4A 0.17015
1B -> 2B 0.70727
1B -> 4B -0.17015
1A <- 2A -0.14998
1B <- 2B 0.14998
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.13615500020
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 7.2506 eV 171.00 nm f=0.5972 <S**2>=0.000
1A -> 2A 0.72447
1B -> 2B 0.72447
1A <- 2A -0.17209
1B <- 2B -0.17209
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.1152 eV 111.54 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70515
1B -> 3B 0.70515
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.6289 eV 98.17 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.15595
1A -> 4A -0.68923
1B -> 2B 0.15595
1B -> 4B 0.68923
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.8998 eV 96.11 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: 3.000-?Sym 13.7965 eV 89.87 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.53201
1A -> 6A 0.46579
1B -> 5B 0.53200
1B -> 6B -0.46579
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7965 eV 89.87 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.46579
1A -> 6A 0.53201
1B -> 5B -0.46579
1B -> 6B -0.53200
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.4191 eV 85.99 nm f=0.0010 <S**2>=0.000
1A -> 2A 0.10601
1A -> 4A -0.70465
1B -> 2B 0.10601
1B -> 4B -0.70465
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.2727 eV 76.19 nm f=0.7441 <S**2>=0.000
1A -> 5A -0.62211
1A -> 6A -0.33739
1B -> 5B -0.62211
1B -> 6B -0.33739
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.2727 eV 76.19 nm f=0.7441 <S**2>=0.000
1A -> 5A 0.33739
1A -> 6A -0.62211
1B -> 5B 0.33739
1B -> 6B -0.62211
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 8.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 23 3.118048
Leave Link 108 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.650000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.650000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 368.3784024 368.3784024
Leave Link 202 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.3207134598 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.14D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
Leave Link 401 at Mon Jan 11 09:40:32 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=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= -1.02447520635753
DIIS: error= 2.05D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.02447520635753 IErMin= 1 ErrMin= 2.05D-03
ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.622 Goal= None Shift= 0.000
Gap= 1.622 Goal= None Shift= 0.000
GapD= 1.622 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.97D-05 MaxDP=1.55D-03 OVMax= 4.80D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.02451287942459 Delta-E= -0.000037673067 Rises=F Damp=F
DIIS: error= 5.98D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.02451287942459 IErMin= 2 ErrMin= 5.98D-05
ErrMax= 5.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.03D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.230D-01 0.102D+01
Coeff: -0.230D-01 0.102D+01
Gap= 0.288 Goal= None Shift= 0.000
Gap= 0.288 Goal= None Shift= 0.000
RMSDP=6.16D-06 MaxDP=1.43D-04 DE=-3.77D-05 OVMax= 2.41D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.02451299466398 Delta-E= -0.000000115239 Rises=F Damp=F
DIIS: error= 5.48D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.02451299466398 IErMin= 1 ErrMin= 5.48D-06
ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.88D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.288 Goal= None Shift= 0.000
Gap= 0.288 Goal= None Shift= 0.000
RMSDP=6.16D-06 MaxDP=1.43D-04 DE=-1.15D-07 OVMax= 2.66D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.02451299589907 Delta-E= -0.000000001235 Rises=F Damp=F
DIIS: error= 6.72D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.02451299589907 IErMin= 2 ErrMin= 6.72D-07
ErrMax= 6.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 1.88D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.152D+00 0.115D+01
Coeff: -0.152D+00 0.115D+01
Gap= 0.288 Goal= None Shift= 0.000
Gap= 0.288 Goal= None Shift= 0.000
RMSDP=1.63D-07 MaxDP=3.41D-06 DE=-1.24D-09 OVMax= 4.27D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.02451299592339 Delta-E= -0.000000000024 Rises=F Damp=F
DIIS: error= 1.94D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.02451299592339 IErMin= 3 ErrMin= 1.94D-08
ErrMax= 1.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-14 BMatP= 3.55D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.112D-01-0.908D-01 0.108D+01
Coeff: 0.112D-01-0.908D-01 0.108D+01
Gap= 0.288 Goal= None Shift= 0.000
Gap= 0.288 Goal= None Shift= 0.000
RMSDP=2.57D-09 MaxDP=4.88D-08 DE=-2.43D-11 OVMax= 5.47D-08
SCF Done: E(UBHandHLYP) = -1.02451299592 A.U. after 5 cycles
NFock= 5 Conv=0.26D-08 -V/T= 2.3653
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.503847196853D-01 PE=-2.508020300788D+00 EE= 4.124091254281D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:40:33 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 0.12551093D+02
**** Warning!!: The largest beta MO coefficient is 0.12551093D+02
Leave Link 801 at Mon Jan 11 09:40:34 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.981133098006785
Root 2 : 7.016758007765742
Root 3 : 11.062690524525390
Root 4 : 12.475473198804150
Root 5 : 12.829476767915930
Root 6 : 13.748500852475740
Root 7 : 13.748500852486310
Root 8 : 14.214803902731210
Root 9 : 16.186042597884960
Root 10 : 16.186042597901030
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.003002843192449
Root 4 not converged, maximum delta is 0.001276454579594
Root 5 not converged, maximum delta is 0.004231379611583
Root 6 not converged, maximum delta is 0.371471754348979
Root 7 not converged, maximum delta is 0.371471754348850
Root 8 not converged, maximum delta is 0.001261177805252
Root 9 not converged, maximum delta is 0.055416876138486
Root 10 not converged, maximum delta is 0.055416876138477
Excitation Energies [eV] at current iteration:
Root 1 : -2.981231337619143 Change is -0.000098239612359
Root 2 : 7.016674575024853 Change is -0.000083432740889
Root 3 : 11.061892898762770 Change is -0.000797625762618
Root 4 : 12.475120800378210 Change is -0.000352398425939
Root 5 : 12.828307607250920 Change is -0.001169160665005
Root 6 : 13.748331602430940 Change is -0.000169250044793
Root 7 : 13.748331602435760 Change is -0.000169250050549
Root 8 : 14.214335860146600 Change is -0.000468042584611
Root 9 : 16.185824983573200 Change is -0.000217614311758
Root 10 : 16.185824983588950 Change is -0.000217614312078
Iteration 3 Dimension 56 NMult 40 NNew 16
CISAX will form 16 AO SS matrices at one time.
NMat= 16 NSing= 16 JSym2X= 0.
DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001779555375569
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001162015252907
Root 6 not converged, maximum delta is 0.375969721870014
Root 7 not converged, maximum delta is 0.375969721869893
Root 8 has converged.
Root 9 not converged, maximum delta is 0.079055181653745
Root 10 not converged, maximum delta is 0.079055181653718
Excitation Energies [eV] at current iteration:
Root 1 : -2.981221112642916 Change is 0.000010224976228
Root 2 : 7.016674489724171 Change is -0.000000085300682
Root 3 : 11.061850625207170 Change is -0.000042273555608
Root 4 : 12.475120090413740 Change is -0.000000709964473
Root 5 : 12.828277643646160 Change is -0.000029963604765
Root 6 : 13.748331209933810 Change is -0.000000392497134
Root 7 : 13.748331209944230 Change is -0.000000392491536
Root 8 : 14.214334156018230 Change is -0.000001704128369
Root 9 : 16.185824559140700 Change is -0.000000424432501
Root 10 : 16.185824559155550 Change is -0.000000424433410
Iteration 4 Dimension 62 NMult 56 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 0.388912974496243
Root 7 not converged, maximum delta is 0.388912974496292
Root 8 has converged.
Root 9 not converged, maximum delta is 0.147405996328709
Root 10 not converged, maximum delta is 0.147405996328610
Excitation Energies [eV] at current iteration:
Root 1 : -2.981221112643066 Change is -0.000000000000150
Root 2 : 7.016674489724729 Change is 0.000000000000559
Root 3 : 11.061850323625590 Change is -0.000000301581575
Root 4 : 12.475120090413680 Change is -0.000000000000059
Root 5 : 12.828277528798120 Change is -0.000000114848037
Root 6 : 13.748331209927530 Change is -0.000000000006281
Root 7 : 13.748331209929600 Change is -0.000000000014628
Root 8 : 14.214334156018220 Change is -0.000000000000012
Root 9 : 16.185824558412010 Change is -0.000000000728691
Root 10 : 16.185824558426670 Change is -0.000000000728873
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.038 Y2= 0.038 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= 1.073 Y2= 0.073 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=-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= 1.007 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= 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-15
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= 1.016 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= 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= 1.002 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.8561 3.4451 0.5922
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.0164 0.0003 0.0001
9 -1.3727 0.0255 0.0000 1.8848 0.7474
10 -0.0255 -1.3727 0.0000 1.8848 0.7474
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 -0.4724 0.2232 0.5770
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0250 0.0006 0.0008
9 0.6714 -0.0125 0.0000 0.4509 0.5054
10 0.0125 0.6714 0.0000 0.4509 0.5054
Ground to excited state transition 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 0.0194 1.0467 0.0000
10 -1.0467 0.0194 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 -1.4730 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 -0.9061 -0.9061 -0.7726 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 -0.0779 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 1.0467 -0.0194
10 0.0000 0.0000 0.0000 0.0000 0.0194 1.0467
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 18.8784 -18.8784 0.0000 0.0000
10 -18.8784 18.8784 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 -0.8768 0.8768 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 -0.0004 0.0004 0.0003
9 -0.9216 -0.0003 0.0000 0.9219 0.6146
10 -0.0003 -0.9216 0.0000 0.9219 0.6146
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.9812 eV -415.88 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70094
1A -> 4A 0.16060
1B -> 2B 0.70094
1B -> 4B -0.16060
1A <- 2A -0.10934
1B <- 2B 0.10934
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.13407086067
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 7.0167 eV 176.70 nm f=0.5922 <S**2>=0.000
1A -> 2A 0.72734
1B -> 2B 0.72734
1A <- 2A -0.18318
1B <- 2B -0.18318
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.0619 eV 112.08 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70525
1B -> 3B 0.70525
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.4751 eV 99.39 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.15106
1A -> 4A -0.69044
1B -> 2B 0.15106
1B -> 4B 0.69044
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.8283 eV 96.65 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70732
1B -> 3B 0.70732
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.7483 eV 90.18 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.37724
1A -> 6A 0.59809
1B -> 5B 0.37724
1B -> 6B -0.59809
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7483 eV 90.18 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.59809
1A -> 6A 0.37724
1B -> 5B -0.59809
1B -> 6B -0.37724
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.2143 eV 87.22 nm f=0.0001 <S**2>=0.000
1A -> 2A 0.10604
1A -> 4A -0.70476
1B -> 2B 0.10604
1B -> 4B -0.70476
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.1858 eV 76.60 nm f=0.7474 <S**2>=0.000
1A -> 5A -0.70153
1B -> 5B -0.70153
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.1858 eV 76.60 nm f=0.7474 <S**2>=0.000
1A -> 6A -0.70153
1B -> 6B -0.70153
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:40:42 2021, MaxMem= 33554432 cpu: 8.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 24 3.212534
Leave Link 108 at Mon Jan 11 09:40:42 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 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 Mon Jan 11 09:40:42 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 0.3112807109 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:40:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.21D-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 Mon Jan 11 09:40:42 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:40:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:40:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:40:43 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=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= -1.01692386994456
DIIS: error= 1.91D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01692386994456 IErMin= 1 ErrMin= 1.91D-03
ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-05 BMatP= 8.78D-05
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.646 Goal= None Shift= 0.000
Gap= 1.646 Goal= None Shift= 0.000
GapD= 1.646 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.75D-05 MaxDP=1.52D-03 OVMax= 4.54D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.01695715627962 Delta-E= -0.000033286335 Rises=F Damp=F
DIIS: error= 5.71D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01695715627962 IErMin= 2 ErrMin= 5.71D-05
ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 8.78D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.238D-01 0.102D+01
Coeff: -0.238D-01 0.102D+01
Gap= 0.276 Goal= None Shift= 0.000
Gap= 0.276 Goal= None Shift= 0.000
RMSDP=6.09D-06 MaxDP=1.41D-04 DE=-3.33D-05 OVMax= 2.34D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.01695700310387 Delta-E= 0.000000153176 Rises=F Damp=F
DIIS: error= 4.67D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01695700310387 IErMin= 1 ErrMin= 4.67D-06
ErrMax= 4.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 2.15D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.276 Goal= None Shift= 0.000
Gap= 0.276 Goal= None Shift= 0.000
RMSDP=6.09D-06 MaxDP=1.41D-04 DE= 1.53D-07 OVMax= 2.56D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.01695700423951 Delta-E= -0.000000001136 Rises=F Damp=F
DIIS: error= 6.43D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01695700423951 IErMin= 2 ErrMin= 6.43D-07
ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 2.15D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.120D+00 0.112D+01
Coeff: -0.120D+00 0.112D+01
Gap= 0.276 Goal= None Shift= 0.000
Gap= 0.276 Goal= None Shift= 0.000
RMSDP=1.60D-07 MaxDP=3.29D-06 DE=-1.14D-09 OVMax= 3.98D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.01695700426156 Delta-E= -0.000000000022 Rises=F Damp=F
DIIS: error= 2.77D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.01695700426156 IErMin= 3 ErrMin= 2.77D-08
ErrMax= 2.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-14 BMatP= 3.26D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.484D-02-0.743D-01 0.107D+01
Coeff: 0.484D-02-0.743D-01 0.107D+01
Gap= 0.276 Goal= None Shift= 0.000
Gap= 0.276 Goal= None Shift= 0.000
RMSDP=6.41D-09 MaxDP=1.35D-07 DE=-2.20D-11 OVMax= 1.56D-07
SCF Done: E(UBHandHLYP) = -1.01695700426 A.U. after 5 cycles
NFock= 5 Conv=0.64D-08 -V/T= 2.3651
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.449554338567D-01 PE=-2.478424834962D+00 EE= 4.052316859088D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:40:44 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 0.12534448D+02
**** Warning!!: The largest beta MO coefficient is 0.12534448D+02
Leave Link 801 at Mon Jan 11 09:40:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -3.094454219639191
Root 2 : 6.791565007010435
Root 3 : 11.013284384649320
Root 4 : 12.332412075261070
Root 5 : 12.762081901959450
Root 6 : 13.709433587033370
Root 7 : 13.709433587044940
Root 8 : 14.025713467979130
Root 9 : 16.108189167040240
Root 10 : 16.108189167056630
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.002590200197018
Root 4 not converged, maximum delta is 0.001503769755969
Root 5 not converged, maximum delta is 0.004267271685523
Root 6 not converged, maximum delta is 0.124388784745531
Root 7 not converged, maximum delta is 0.124388784745499
Root 8 not converged, maximum delta is 0.001283091296277
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.094526022314199 Change is -0.000071802675009
Root 2 : 6.791498051211761 Change is -0.000066955798674
Root 3 : 11.012555153638700 Change is -0.000729231010620
Root 4 : 12.331979578370300 Change is -0.000432496890764
Root 5 : 12.761127586166720 Change is -0.000954315792730
Root 6 : 13.709259715489970 Change is -0.000173871543401
Root 7 : 13.709259715500060 Change is -0.000173871544882
Root 8 : 14.025270963644590 Change is -0.000442504334540
Root 9 : 16.108062462653300 Change is -0.000126704386944
Root 10 : 16.108062462670920 Change is -0.000126704385706
Iteration 3 Dimension 52 NMult 40 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 not converged, maximum delta is 0.001791317631270
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001091126276255
Root 6 not converged, maximum delta is 0.013563561998608
Root 7 not converged, maximum delta is 0.013563561998605
Root 8 has converged.
Root 9 not converged, maximum delta is 0.015183584228659
Root 10 not converged, maximum delta is 0.015183584228661
Excitation Energies [eV] at current iteration:
Root 1 : -3.094518379672094 Change is 0.000007642642105
Root 2 : 6.791498040427607 Change is -0.000000010784154
Root 3 : 11.012515961173800 Change is -0.000039192464892
Root 4 : 12.331978741924550 Change is -0.000000836445756
Root 5 : 12.761099069753350 Change is -0.000028516413372
Root 6 : 13.709259089095160 Change is -0.000000626394809
Root 7 : 13.709259089105790 Change is -0.000000626394272
Root 8 : 14.025269910836340 Change is -0.000001052808251
Root 9 : 16.108062453439970 Change is -0.000000009213331
Root 10 : 16.108062453456230 Change is -0.000000009214688
Iteration 4 Dimension 62 NMult 52 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 0.179060170829555
Root 7 not converged, maximum delta is 0.179060170829566
Root 8 has converged.
Root 9 not converged, maximum delta is 0.108651725102373
Root 10 not converged, maximum delta is 0.108651725102340
Excitation Energies [eV] at current iteration:
Root 1 : -3.094518379672214 Change is -0.000000000000120
Root 2 : 6.791498040427316 Change is -0.000000000000290
Root 3 : 11.012515611936720 Change is -0.000000349237084
Root 4 : 12.331978741924530 Change is -0.000000000000014
Root 5 : 12.761098965579760 Change is -0.000000104173589
Root 6 : 13.709259088791960 Change is -0.000000000303195
Root 7 : 13.709259088798280 Change is -0.000000000307512
Root 8 : 14.025269910836690 Change is 0.000000000000356
Root 9 : 16.108062271328890 Change is -0.000000182111075
Root 10 : 16.108062271344130 Change is -0.000000182112102
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.023 Y2= 0.023 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= 1.082 Y2= 0.082 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=-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= 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= 1.002 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= 1.016 Y2= 0.016 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=-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=-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 1.8770 3.5231 0.5862
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0193 0.0004 0.0001
9 -1.3759 0.0949 0.0000 1.9020 0.7506
10 -0.0949 -1.3759 0.0000 1.9020 0.7506
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4622 0.2136 0.5705
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0074 0.0001 0.0001
9 0.6661 -0.0460 0.0000 0.4458 0.5021
10 0.0460 0.6661 0.0000 0.4458 0.5021
Ground to excited state transition 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 0.0738 1.0700 0.0000
10 -1.0700 0.0738 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 -1.4847 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 -0.9101 -0.9101 -0.7767 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 -0.0236 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 1.0700 -0.0738
10 0.0000 0.0000 0.0000 0.0000 0.0738 1.0700
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 71.8253 -71.8253 0.0000 0.0000
10 -71.8253 71.8253 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 -0.8675 0.8675 0.5783
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0001
9 -0.9165 -0.0044 0.0000 0.9208 0.6139
10 -0.0044 -0.9165 0.0000 0.9208 0.6139
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.0945 eV -400.66 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.69742
1A -> 4A 0.15253
1B -> 2B 0.69742
1B -> 4B -0.15253
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.13067846714
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 6.7915 eV 182.56 nm f=0.5862 <S**2>=0.000
1A -> 2A 0.73043
1B -> 2B 0.73043
1A <- 2A -0.19444
1B <- 2B -0.19444
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.0125 eV 112.58 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: 3.000-?Sym 12.3320 eV 100.54 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.14655
1A -> 4A -0.69154
1B -> 2B 0.14655
1B -> 4B 0.69154
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.7611 eV 97.16 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70728
1B -> 3B 0.70728
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.7093 eV 90.44 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.56812
1A -> 6A 0.42106
1B -> 5B -0.42106
1B -> 6B -0.56812
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7093 eV 90.44 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.42106
1A -> 6A -0.56812
1B -> 5B 0.56812
1B -> 6B -0.42106
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.0253 eV 88.40 nm f=0.0001 <S**2>=0.000
1A -> 2A 0.10589
1A -> 4A -0.70489
1B -> 2B 0.10589
1B -> 4B -0.70489
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.1081 eV 76.97 nm f=0.7506 <S**2>=0.000
1A -> 5A -0.34141
1A -> 6A -0.61987
1B -> 5B -0.61987
1B -> 6B -0.34141
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.1081 eV 76.97 nm f=0.7506 <S**2>=0.000
1A -> 5A -0.61987
1A -> 6A 0.34141
1B -> 5B 0.34141
1B -> 6B -0.61987
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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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=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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 Mon Jan 11 09:40:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:40:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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= -1.00965030122603
DIIS: error= 1.77D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00965030122603 IErMin= 1 ErrMin= 1.77D-03
ErrMax= 1.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-05 BMatP= 7.54D-05
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.673 Goal= None Shift= 0.000
Gap= 1.673 Goal= None Shift= 0.000
GapD= 1.673 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.53D-05 MaxDP=1.49D-03 OVMax= 4.30D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.00967977118274 Delta-E= -0.000029469957 Rises=F Damp=F
DIIS: error= 5.41D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00967977118274 IErMin= 2 ErrMin= 5.41D-05
ErrMax= 5.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 7.54D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.246D-01 0.102D+01
Coeff: -0.246D-01 0.102D+01
Gap= 0.266 Goal= None Shift= 0.000
Gap= 0.266 Goal= None Shift= 0.000
RMSDP=6.04D-06 MaxDP=1.38D-04 DE=-2.95D-05 OVMax= 2.27D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.00967981568367 Delta-E= -0.000000044501 Rises=F Damp=F
DIIS: error= 5.79D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00967981568367 IErMin= 1 ErrMin= 5.79D-06
ErrMax= 5.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 2.30D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.266 Goal= None Shift= 0.000
Gap= 0.266 Goal= None Shift= 0.000
RMSDP=6.04D-06 MaxDP=1.38D-04 DE=-4.45D-08 OVMax= 2.43D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.00967981671059 Delta-E= -0.000000001027 Rises=F Damp=F
DIIS: error= 6.22D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00967981671059 IErMin= 2 ErrMin= 6.22D-07
ErrMax= 6.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 2.30D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.100D+00 0.110D+01
Coeff: -0.100D+00 0.110D+01
Gap= 0.266 Goal= None Shift= 0.000
Gap= 0.266 Goal= None Shift= 0.000
RMSDP=1.57D-07 MaxDP=3.17D-06 DE=-1.03D-09 OVMax= 3.71D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.00967981673031 Delta-E= -0.000000000020 Rises=F Damp=F
DIIS: error= 3.29D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.00967981673031 IErMin= 3 ErrMin= 3.29D-08
ErrMax= 3.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-14 BMatP= 2.95D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.354D-02-0.841D-01 0.108D+01
Coeff: 0.354D-02-0.841D-01 0.108D+01
Gap= 0.266 Goal= None Shift= 0.000
Gap= 0.266 Goal= None Shift= 0.000
RMSDP=8.82D-09 MaxDP=1.86D-07 DE=-1.97D-11 OVMax= 2.14D-07
SCF Done: E(UBHandHLYP) = -1.00967981673 A.U. after 5 cycles
NFock= 5 Conv=0.88D-08 -V/T= 2.3638
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.403234841396D-01 PE=-2.450736170881D+00 EE= 3.983458936735D-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 0.12520800D+02
**** Warning!!: The largest beta MO coefficient is 0.12520800D+02
Leave Link 801 at Mon Jan 11 09:40:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -3.174478649840962
Root 2 : 6.574843623100610
Root 3 : 10.967670665904860
Root 4 : 12.199096693197330
Root 5 : 12.699183808404140
Root 6 : 13.678895530534090
Root 7 : 13.678895530546710
Root 8 : 13.851158701894030
Root 9 : 16.039109377350430
Root 10 : 16.039109377363930
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.002119977074259
Root 4 not converged, maximum delta is 0.001635664397535
Root 5 not converged, maximum delta is 0.004099887275827
Root 6 not converged, maximum delta is 0.039517127340400
Root 7 not converged, maximum delta is 0.039517127340372
Root 8 not converged, maximum delta is 0.001382614775439
Root 9 not converged, maximum delta is 0.267413921623883
Root 10 not converged, maximum delta is 0.267413921623886
Excitation Energies [eV] at current iteration:
Root 1 : -3.174542091079049 Change is -0.000063441238086
Root 2 : 6.574741906433699 Change is -0.000101716666910
Root 3 : 10.966998872879560 Change is -0.000671793025306
Root 4 : 12.198647069821130 Change is -0.000449623376190
Root 5 : 12.698341589418810 Change is -0.000842218985330
Root 6 : 13.678715673270070 Change is -0.000179857264019
Root 7 : 13.678715673282850 Change is -0.000179857263868
Root 8 : 13.850726172360310 Change is -0.000432529533722
Root 9 : 16.038905014262320 Change is -0.000204363088111
Root 10 : 16.038905014268540 Change is -0.000204363095391
Iteration 3 Dimension 56 NMult 40 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 not converged, maximum delta is 0.001712476523969
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001082860608320
Root 6 not converged, maximum delta is 0.285853054451268
Root 7 not converged, maximum delta is 0.285853054451213
Root 8 has converged.
Root 9 not converged, maximum delta is 0.282231866922184
Root 10 not converged, maximum delta is 0.282231866922191
Excitation Energies [eV] at current iteration:
Root 1 : -3.174530876960069 Change is 0.000011214118979
Root 2 : 6.574741898897482 Change is -0.000000007536217
Root 3 : 10.966965475452790 Change is -0.000033397426767
Root 4 : 12.198646192864540 Change is -0.000000876956598
Root 5 : 12.698313010121930 Change is -0.000028579296876
Root 6 : 13.678715183040450 Change is -0.000000490229619
Root 7 : 13.678715183049790 Change is -0.000000490233057
Root 8 : 13.850724571254890 Change is -0.000001601105421
Root 9 : 16.038904691486850 Change is -0.000000322775467
Root 10 : 16.038904691500160 Change is -0.000000322768374
Iteration 4 Dimension 62 NMult 56 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
DSYEVD-2 returned Info= 125 IAlg= 4 N= 62 NDim= 62 NE2= 391721 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 0.212399543885036
Root 7 not converged, maximum delta is 0.212399543885005
Root 8 has converged.
Root 9 not converged, maximum delta is 0.115623430904988
Root 10 not converged, maximum delta is 0.115623430904943
Excitation Energies [eV] at current iteration:
Root 1 : -3.174530876960315 Change is -0.000000000000246
Root 2 : 6.574741898897469 Change is -0.000000000000013
Root 3 : 10.966964914275470 Change is -0.000000561177325
Root 4 : 12.198646192864460 Change is -0.000000000000074
Root 5 : 12.698312919259300 Change is -0.000000090862636
Root 6 : 13.678715183037820 Change is -0.000000000002634
Root 7 : 13.678715183050980 Change is 0.000000000001190
Root 8 : 13.850724571254840 Change is -0.000000000000054
Root 9 : 16.038904691100790 Change is -0.000000000386066
Root 10 : 16.038904691112720 Change is -0.000000000387443
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.014 Y2= 0.014 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= 1.091 Y2= 0.091 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=-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= 1.007 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= 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=-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=-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=-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= 1.002 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.8963 3.5960 0.5792
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0538 0.0029 0.0010
9 -1.3798 -0.1180 0.0000 1.9179 0.7536
10 0.1180 -1.3798 0.0000 1.9179 0.7536
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 -0.4518 0.2041 0.5632
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0091 0.0001 0.0001
9 0.6617 0.0566 0.0000 0.4410 0.4988
10 -0.0566 0.6617 0.0000 0.4410 0.4988
Ground to excited state transition 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 -0.0936 1.0941 0.0000
10 -1.0941 -0.0936 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 -1.4940 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 -0.9135 -0.9135 -0.7804 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 0.0301 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 1.0941 0.0936
10 0.0000 0.0000 0.0000 0.0000 -0.0936 1.0941
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 -91.3330 91.3330 0.0000 0.0000
10 91.3330 -91.3330 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 -0.8567 0.8567 0.5711
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0005 0.0005 0.0003
9 -0.9130 -0.0067 0.0000 0.9197 0.6131
10 -0.0067 -0.9130 0.0000 0.9197 0.6131
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.1745 eV -390.56 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.69576
1A -> 4A 0.14554
1B -> 2B 0.69576
1B -> 4B -0.14554
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.12634168491
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 6.5747 eV 188.58 nm f=0.5792 <S**2>=0.000
1A -> 2A 0.73373
1B -> 2B 0.73373
1A <- 2A -0.20587
1B <- 2B -0.20587
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.9670 eV 113.05 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70547
1B -> 3B 0.70547
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.1986 eV 101.64 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.14238
1A -> 4A -0.69252
1B -> 2B 0.14238
1B -> 4B 0.69252
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.6983 eV 97.64 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: 3.000-?Sym 13.6787 eV 90.64 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.27664
1A -> 6A 0.65082
1B -> 5B -0.65081
1B -> 6B 0.27665
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6787 eV 90.64 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.65082
1A -> 6A 0.27664
1B -> 5B -0.27665
1B -> 6B -0.65081
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 13.8507 eV 89.51 nm f=0.0010 <S**2>=0.000
1A -> 2A 0.10558
1A -> 4A -0.70504
1B -> 2B 0.10558
1B -> 4B -0.70504
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.0389 eV 77.30 nm f=0.7536 <S**2>=0.000
1A -> 6A -0.70238
1B -> 5B -0.70238
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.0389 eV 77.30 nm f=0.7536 <S**2>=0.000
1A -> 5A -0.70238
1B -> 6B -0.70238
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(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=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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= 1.32D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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= -1.00265308915208
DIIS: error= 1.65D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00265308915208 IErMin= 1 ErrMin= 1.65D-03
ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-05 BMatP= 6.50D-05
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.65D-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=6.31D-05 MaxDP=1.46D-03 OVMax= 4.08D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.00267922772092 Delta-E= -0.000026138569 Rises=F Damp=F
DIIS: error= 5.10D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00267922772092 IErMin= 2 ErrMin= 5.10D-05
ErrMax= 5.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 6.50D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.252D-01 0.103D+01
Coeff: -0.252D-01 0.103D+01
Gap= 0.255 Goal= None Shift= 0.000
Gap= 0.255 Goal= None Shift= 0.000
RMSDP=6.01D-06 MaxDP=1.35D-04 DE=-2.61D-05 OVMax= 2.20D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.00267953160508 Delta-E= -0.000000303884 Rises=F Damp=F
DIIS: error= 4.29D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00267953160508 IErMin= 1 ErrMin= 4.29D-06
ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 1.78D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.255 Goal= None Shift= 0.000
Gap= 0.255 Goal= None Shift= 0.000
RMSDP=6.01D-06 MaxDP=1.35D-04 DE=-3.04D-07 OVMax= 2.28D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.00267953249926 Delta-E= -0.000000000894 Rises=F Damp=F
DIIS: error= 5.78D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00267953249926 IErMin= 2 ErrMin= 5.78D-07
ErrMax= 5.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 1.78D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.112D+00 0.111D+01
Coeff: -0.112D+00 0.111D+01
Gap= 0.255 Goal= None Shift= 0.000
Gap= 0.255 Goal= None Shift= 0.000
RMSDP=1.54D-07 MaxDP=3.16D-06 DE=-8.94D-10 OVMax= 3.52D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.00267953251649 Delta-E= -0.000000000017 Rises=F Damp=F
DIIS: error= 2.53D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.00267953251649 IErMin= 3 ErrMin= 2.53D-08
ErrMax= 2.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-14 BMatP= 2.55D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.343D-02-0.722D-01 0.107D+01
Coeff: 0.343D-02-0.722D-01 0.107D+01
Gap= 0.255 Goal= None Shift= 0.000
Gap= 0.255 Goal= None Shift= 0.000
RMSDP=6.83D-09 MaxDP=1.46D-07 DE=-1.72D-11 OVMax= 1.63D-07
SCF Done: E(UBHandHLYP) = -1.00267953252 A.U. after 5 cycles
NFock= 5 Conv=0.68D-08 -V/T= 2.3616
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.364186212166D-01 PE=-2.424823249229D+00 EE= 3.917377573899D-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 0.12510800D+02
**** Warning!!: The largest beta MO coefficient is 0.12510800D+02
Leave Link 801 at Mon Jan 11 09:41:05 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -3.228199740361439
Root 2 : 6.366227088591454
Root 3 : 10.925499606495040
Root 4 : 12.074904086550900
Root 5 : 12.640707820050220
Root 6 : 13.656348420450590
Root 7 : 13.656348420461470
Root 8 : 13.690010984831340
Root 9 : 15.978090623488250
Root 10 : 15.978090623496970
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001675276311873
Root 4 not converged, maximum delta is 0.001844385418197
Root 5 not converged, maximum delta is 0.003814610381509
Root 6 not converged, maximum delta is 0.114208133805604
Root 7 not converged, maximum delta is 0.114208133805576
Root 8 not converged, maximum delta is 0.001470954111969
Root 9 not converged, maximum delta is 0.045251089770406
Root 10 not converged, maximum delta is 0.045251089770385
Excitation Energies [eV] at current iteration:
Root 1 : -3.228257985301278 Change is -0.000058244939838
Root 2 : 6.366096958093244 Change is -0.000130130498211
Root 3 : 10.925041317980370 Change is -0.000458288514671
Root 4 : 12.074358609086770 Change is -0.000545477464130
Root 5 : 12.640007251817480 Change is -0.000700568232742
Root 6 : 13.656103619096630 Change is -0.000244801353960
Root 7 : 13.656103619107230 Change is -0.000244801354247
Root 8 : 13.689535570866130 Change is -0.000475413965207
Root 9 : 15.977853923377630 Change is -0.000236700110615
Root 10 : 15.977853923386030 Change is -0.000236700110935
Iteration 3 Dimension 56 NMult 40 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 not converged, maximum delta is 0.001490776411538
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001059237444331
New state 6 was old state 7
Root 6 not converged, maximum delta is 0.419615003942604
New state 7 was old state 6
Root 7 not converged, maximum delta is 0.419615003942844
Root 8 has converged.
No map to state 9
New state 10 was old state 9
Root 10 not converged, maximum delta is 0.199531772161154
Excitation Energies [eV] at current iteration:
Root 1 : -3.228245871709469 Change is 0.000012113591808
Root 2 : 6.366096909197966 Change is -0.000000048895277
Root 3 : 10.925015687254410 Change is -0.000025630725957
Root 4 : 12.074357257624790 Change is -0.000001351461980
Root 5 : 12.639979902482360 Change is -0.000027349335124
Root 6 : 13.656103182975930 Change is -0.000000436131295
Root 7 : 13.656103182978650 Change is -0.000000436117972
Root 8 : 13.689534555691370 Change is -0.000001015174770
Root 9 : 15.897023646077550
Root 10 : 15.977853541808860 Change is -0.000000381568771
Iteration 4 Dimension 63 NMult 56 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.008894338373712
Root 7 not converged, maximum delta is 0.008894338606283
Root 8 has converged.
Root 9 not converged, maximum delta is 0.027173663269809
Root 10 not converged, maximum delta is 0.060785250113032
Excitation Energies [eV] at current iteration:
Root 1 : -3.228245871709533 Change is -0.000000000000063
Root 2 : 6.366096909197888 Change is -0.000000000000078
Root 3 : 10.925015499891500 Change is -0.000000187362910
Root 4 : 12.074357257624760 Change is -0.000000000000029
Root 5 : 12.639979839612980 Change is -0.000000062869379
Root 6 : 13.656103182975130 Change is -0.000000000000807
Root 7 : 13.656103182976830 Change is -0.000000000001825
Root 8 : 13.689534555691430 Change is 0.000000000000060
Root 9 : 15.771900638581630 Change is -0.125123007495912
Root 10 : 15.977853541318610 Change is -0.000000000490250
Iteration 5 Dimension 65 NMult 63 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 0.150397143764420
Root 7 not converged, maximum delta is 0.150397143786562
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.228245871707559 Change is 0.000000000001974
Root 2 : 6.366096909198121 Change is 0.000000000000233
Root 3 : 10.925015499883580 Change is -0.000000000007924
Root 4 : 12.074357257624810 Change is 0.000000000000056
Root 5 : 12.639979839612960 Change is -0.000000000000020
Root 6 : 13.656103182972880 Change is -0.000000000002251
Root 7 : 13.656103182979120 Change is 0.000000000002287
Root 8 : 13.689534555691360 Change is -0.000000000000066
Root 9 : 15.771895154659050 Change is -0.000005483922579
Root 10 : 15.977853541318700 Change is 0.000000000000094
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 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= 2 X2= 1.101 Y2= 0.101 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= 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=-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=-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= 1.002 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= 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= 1.017 Y2= 0.017 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= 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= 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 1.9142 3.6640 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 -0.0870 0.0076 0.0025
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -1.2927 -0.5115 0.0000 1.9326 0.7565
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 -0.4413 0.1947 0.5550
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.0245 0.0006 0.0008
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.6143 0.2431 0.0000 0.4364 0.4955
Ground to excited state transition 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 -0.4134 1.0447 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 -1.5011 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 -0.9164 -0.9164 -0.7832 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 0.0834 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 1.0447 0.4134
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -377.9044 377.9044 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 -0.8447 0.8447 0.5632
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.0021 0.0021 0.0014
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.7941 -0.1243 0.0000 0.9184 0.6123
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.2282 eV -384.06 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.69543
1A -> 4A 0.13936
1B -> 2B 0.69543
1B -> 4B -0.13936
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.12131539052
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 6.3661 eV 194.76 nm f=0.5715 <S**2>=0.000
1A -> 2A 0.73724
1B -> 2B 0.73724
1A <- 2A -0.21745
1B <- 2B -0.21745
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.9250 eV 113.49 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70559
1B -> 3B 0.70559
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.0744 eV 102.68 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.13854
1A -> 4A -0.69342
1B -> 2B 0.13854
1B -> 4B 0.69342
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.6400 eV 98.09 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: 3.000-?Sym 13.6561 eV 90.79 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70650
1B -> 5B -0.70650
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6561 eV 90.79 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70650
1B -> 6B -0.70650
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 13.6895 eV 90.57 nm f=0.0025 <S**2>=0.000
1A -> 2A 0.10517
1A -> 4A -0.70519
1B -> 2B 0.10517
1B -> 4B -0.70519
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 15.7719 eV 78.61 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70504
1B -> 7B -0.70504
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.9779 eV 77.60 nm f=0.7565 <S**2>=0.000
1A -> 6A -0.70586
1B -> 5B -0.70586
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 27 3.495993
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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 1.850000( 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
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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 0.2860417344 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:41:16 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.37D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:41:17 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:41:17 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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=-0.995929353121614
DIIS: error= 1.54D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.995929353121614 IErMin= 1 ErrMin= 1.54D-03
ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-05 BMatP= 5.62D-05
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.730 Goal= None Shift= 0.000
Gap= 1.730 Goal= None Shift= 0.000
GapD= 1.730 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.11D-05 MaxDP=1.43D-03 OVMax= 3.86D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.995952570583330 Delta-E= -0.000023217462 Rises=F Damp=F
DIIS: error= 4.77D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.995952570583330 IErMin= 2 ErrMin= 4.77D-05
ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-08 BMatP= 5.62D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.258D-01 0.103D+01
Coeff: -0.258D-01 0.103D+01
Gap= 0.246 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=6.02D-06 MaxDP=1.32D-04 DE=-2.32D-05 OVMax= 2.13D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.995952720621379 Delta-E= -0.000000150038 Rises=F Damp=F
DIIS: error= 3.44D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.995952720621379 IErMin= 1 ErrMin= 3.44D-06
ErrMax= 3.44D-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= 0.246 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=6.02D-06 MaxDP=1.32D-04 DE=-1.50D-07 OVMax= 2.14D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.995952721390566 Delta-E= -0.000000000769 Rises=F Damp=F
DIIS: error= 4.96D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.995952721390566 IErMin= 2 ErrMin= 4.96D-07
ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 1.32D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.130D+00 0.113D+01
Coeff: -0.130D+00 0.113D+01
Gap= 0.246 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=1.48D-07 MaxDP=3.20D-06 DE=-7.69D-10 OVMax= 3.33D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.995952721405247 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 1.83D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.995952721405247 IErMin= 3 ErrMin= 1.83D-08
ErrMax= 1.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-14 BMatP= 2.14D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.541D-02-0.688D-01 0.106D+01
Coeff: 0.541D-02-0.688D-01 0.106D+01
Gap= 0.246 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=4.00D-09 MaxDP=8.51D-08 DE=-1.47D-11 OVMax= 9.54D-08
SCF Done: E(UBHandHLYP) = -0.995952721405 A.U. after 5 cycles
NFock= 5 Conv=0.40D-08 -V/T= 2.3584
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.331765185984D-01 PE=-2.400565153958D+00 EE= 3.853941795811D-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 0.12504076D+02
**** Warning!!: The largest beta MO coefficient is 0.12504076D+02
Leave Link 801 at Mon Jan 11 09:41:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 6 was old state 8
New state 8 was old state 6
Excitation Energies [eV] at current iteration:
Root 1 : -3.260735801204126
Root 2 : 6.165304470955376
Root 3 : 10.886741497458350
Root 4 : 11.958897437970230
Root 5 : 12.586717642699210
Root 6 : 13.541063127537240
Root 7 : 13.641056548118740
Root 8 : 13.641056558386090
Root 9 : 15.435513995873190
Root 10 : 15.924744053913110
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001932113521866
Root 5 not converged, maximum delta is 0.003454083670506
Root 6 not converged, maximum delta is 0.001496487169893
Root 7 not converged, maximum delta is 0.156424740837695
Root 8 not converged, maximum delta is 0.156423295848290
Root 9 not converged, maximum delta is 0.001387205784840
Root 10 not converged, maximum delta is 0.001424764849384
Excitation Energies [eV] at current iteration:
Root 1 : -3.260834441048627 Change is -0.000098639844501
Root 2 : 6.165248250565507 Change is -0.000056220389868
Root 3 : 10.886465670883550 Change is -0.000275826574804
Root 4 : 11.958410939834400 Change is -0.000486498135835
Root 5 : 12.586131553629250 Change is -0.000586089069962
Root 6 : 13.540612383937980 Change is -0.000450743599253
Root 7 : 13.640852237960980 Change is -0.000204310157753
Root 8 : 13.640852238227620 Change is -0.000204320158463
Root 9 : 15.434249578657140 Change is -0.001264417216048
Root 10 : 15.924428323164320 Change is -0.000315730748789
Iteration 3 Dimension 54 NMult 40 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.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.148823600437754
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.148823665112273
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.260824445024636 Change is 0.000009996023990
Root 2 : 6.165248236176799 Change is -0.000000014388708
Root 3 : 10.886465541382450 Change is -0.000000129501102
Root 4 : 11.958410048892380 Change is -0.000000890942019
Root 5 : 12.586106867538200 Change is -0.000024686091049
Root 6 : 13.540611353233180 Change is -0.000001030704803
Root 7 : 13.640851813069170 Change is -0.000000425158458
Root 8 : 13.640851813084620 Change is -0.000000424876363
Root 9 : 15.434247663635060 Change is -0.000001915022086
Root 10 : 15.924426892013270 Change is -0.000001431151053
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=-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= 1.111 Y2= 0.111 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=-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= 1.007 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= 1.017 Y2= 0.017 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= 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.9306 3.7273 0.5630
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1188 0.0141 0.0047
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -1.2971 -0.5136 0.0000 1.9463 0.7593
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 -0.4308 0.1856 0.5461
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0389 0.0015 0.0020
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.6112 0.2419 0.0000 0.4321 0.4922
Ground to excited state transition 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 -0.4228 1.0684 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 -1.5060 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 -0.9188 -0.9188 -0.7845 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1360 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 1.0684 0.4228
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -387.8109 388.0370 0.0000 0.0754
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 -0.8317 0.8317 0.5545
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0046 0.0046 0.0031
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.7928 -0.1242 0.0000 0.9170 0.6113
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.2608 eV -380.22 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.69607
1A -> 4A 0.13384
1B -> 2B 0.69607
1B -> 4B -0.13384
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.11578582000
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 6.1652 eV 201.10 nm f=0.5630 <S**2>=0.000
1A -> 2A 0.74097
1B -> 2B 0.74097
1A <- 2A -0.22917
1B <- 2B -0.22917
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.8865 eV 113.89 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70571
1B -> 3B 0.70571
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.9584 eV 103.68 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.13501
1A -> 4A -0.69423
1B -> 2B 0.13501
1B -> 4B 0.69423
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.5861 eV 98.51 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70715
1B -> 3B 0.70715
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.5406 eV 91.56 nm f=0.0047 <S**2>=0.000
1A -> 2A 0.10469
1A -> 4A -0.70535
1B -> 2B 0.10469
1B -> 4B -0.70535
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6409 eV 90.89 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.28535
1A -> 6A 0.64708
1B -> 5B -0.64708
1B -> 6B -0.28535
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.6409 eV 90.89 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.64708
1A -> 6A -0.28535
1B -> 5B 0.28535
1B -> 6B -0.64708
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 15.4342 eV 80.33 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70524
1B -> 7B -0.70524
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.9244 eV 77.86 nm f=0.7593 <S**2>=0.000
1A -> 5A -0.49458
1A -> 6A -0.50607
1B -> 5B -0.50607
1B -> 6B -0.49458
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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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
Leave Link 202 at Mon Jan 11 09:41:26 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 0.2785143203 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:41:26 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= 1.41D-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 Mon Jan 11 09:41:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:41:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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=-0.989474529494187
DIIS: error= 1.43D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.989474529494187 IErMin= 1 ErrMin= 1.43D-03
ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-05 BMatP= 4.88D-05
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.752 Goal= None Shift= 0.000
Gap= 1.752 Goal= None Shift= 0.000
GapD= 1.752 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.95D-05 MaxDP=1.39D-03 OVMax= 3.66D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.989495179685163 Delta-E= -0.000020650191 Rises=F Damp=F
DIIS: error= 4.44D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.989495179685163 IErMin= 2 ErrMin= 4.44D-05
ErrMax= 4.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-08 BMatP= 4.88D-05
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= 0.236 Goal= None Shift= 0.000
Gap= 0.236 Goal= None Shift= 0.000
RMSDP=6.04D-06 MaxDP=1.29D-04 DE=-2.07D-05 OVMax= 2.05D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.989494722747802 Delta-E= 0.000000456937 Rises=F Damp=F
DIIS: error= 3.65D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.989494722747802 IErMin= 1 ErrMin= 3.65D-06
ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.12D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.236 Goal= None Shift= 0.000
Gap= 0.236 Goal= None Shift= 0.000
RMSDP=6.04D-06 MaxDP=1.29D-04 DE= 4.57D-07 OVMax= 2.00D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.989494723410745 Delta-E= -0.000000000663 Rises=F Damp=F
DIIS: error= 4.78D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.989494723410745 IErMin= 2 ErrMin= 4.78D-07
ErrMax= 4.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 1.12D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.131D+00 0.113D+01
Coeff: -0.131D+00 0.113D+01
Gap= 0.236 Goal= None Shift= 0.000
Gap= 0.236 Goal= None Shift= 0.000
RMSDP=1.41D-07 MaxDP=3.14D-06 DE=-6.63D-10 OVMax= 3.09D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.989494723423120 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 1.94D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.989494723423120 IErMin= 3 ErrMin= 1.94D-08
ErrMax= 1.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 1.79D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.703D-02-0.790D-01 0.107D+01
Coeff: 0.703D-02-0.790D-01 0.107D+01
Gap= 0.236 Goal= None Shift= 0.000
Gap= 0.236 Goal= None Shift= 0.000
RMSDP=3.45D-09 MaxDP=7.18D-08 DE=-1.24D-11 OVMax= 8.23D-08
SCF Done: E(UBHandHLYP) = -0.989494723423 A.U. after 5 cycles
NFock= 5 Conv=0.34D-08 -V/T= 2.3545
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.305379813480D-01 PE=-2.377849886845D+00 EE= 3.793028617629D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:41:28 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 0.12499406D+02
**** Warning!!: The largest beta MO coefficient is 0.12499406D+02
Leave Link 801 at Mon Jan 11 09:41:28 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 7 was old state 8
New state 8 was old state 7
Excitation Energies [eV] at current iteration:
Root 1 : -3.276131329817970
Root 2 : 5.971927790206484
Root 3 : 10.851178566791260
Root 4 : 11.850633032779240
Root 5 : 12.537029417080890
Root 6 : 13.403457355876900
Root 7 : 13.632693544165340
Root 8 : 13.632693905791390
Root 9 : 15.113588126056180
Root 10 : 15.878479462971830
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.002003798864412
Root 5 not converged, maximum delta is 0.003026454944293
Root 6 not converged, maximum delta is 0.001533268141159
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.111106489562007
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.111087394802407
Root 9 not converged, maximum delta is 0.001224573267658
Root 10 not converged, maximum delta is 0.001005755496553
Excitation Energies [eV] at current iteration:
Root 1 : -3.276224293248223 Change is -0.000092963430253
Root 2 : 5.971879412588050 Change is -0.000048377618434
Root 3 : 10.850994908214150 Change is -0.000183658577110
Root 4 : 11.850164208107200 Change is -0.000468824672039
Root 5 : 12.536562078863440 Change is -0.000467338217454
Root 6 : 13.402948715300270 Change is -0.000508640576625
Root 7 : 13.632426807886590 Change is -0.000267097904803
Root 8 : 13.632426813708550 Change is -0.000266730456791
Root 9 : 15.112549782392330 Change is -0.001038343663851
Root 10 : 15.878195970421650 Change is -0.000283492550177
Iteration 3 Dimension 54 NMult 40 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.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.123329637983622
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.123349891518184
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.276215794388411 Change is 0.000008498859812
Root 2 : 5.971879406470102 Change is -0.000000006117948
Root 3 : 10.850994888272120 Change is -0.000000019942023
Root 4 : 11.850163661082730 Change is -0.000000547024471
Root 5 : 12.536542341085540 Change is -0.000019737777903
Root 6 : 13.402947976498720 Change is -0.000000738801557
Root 7 : 13.632426312746910 Change is -0.000000500961639
Root 8 : 13.632426312799360 Change is -0.000000495087231
Root 9 : 15.112548593375860 Change is -0.000001189016461
Root 10 : 15.878187702910340 Change is -0.000008267511316
Iteration 4 Dimension 55 NMult 54 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.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.056723659399168
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.056723560473980
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.276215794388173 Change is 0.000000000000238
Root 2 : 5.971879406470226 Change is 0.000000000000124
Root 3 : 10.850994888272050 Change is -0.000000000000077
Root 4 : 11.850163661082780 Change is 0.000000000000048
Root 5 : 12.536542341085520 Change is -0.000000000000020
Root 6 : 13.402947976498720 Change is 0.000000000000000
Root 7 : 13.632426312564820 Change is -0.000000000234532
Root 8 : 13.632426312746160 Change is -0.000000000000749
Root 9 : 15.112548593375870 Change is 0.000000000000006
Root 10 : 15.878187699950570 Change is -0.000000002959767
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 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= 2 X2= 1.122 Y2= 0.122 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= 1.007 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= 1.017 Y2= 0.017 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=-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= 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 1.9458 3.7860 0.5539
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1494 0.0223 0.0073
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -1.3010 -0.5160 0.0000 1.9588 0.7620
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4203 0.1766 0.5366
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0523 0.0027 0.0037
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.6081 0.2412 0.0000 0.4280 0.4890
Ground to excited state transition 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 -0.4330 1.0917 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 -1.5090 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 -0.9209 -0.9209 -0.7836 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1879 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 1.0917 0.4330
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -398.3761 398.3767 0.0000 0.0002
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 -0.8178 0.8178 0.5452
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0078 0.0078 0.0052
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.7911 -0.1245 0.0000 0.9156 0.6104
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.2762 eV -378.44 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.69747
1A -> 4A 0.12884
1B -> 2B 0.69747
1B -> 4B -0.12884
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.10989344372
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 5.9719 eV 207.61 nm f=0.5539 <S**2>=0.000
1A -> 2A 0.74490
1B -> 2B 0.74490
1A <- 2A -0.24105
1B <- 2B -0.24105
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.8510 eV 114.26 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70584
1B -> 3B 0.70584
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.8502 eV 104.63 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.13176
1A -> 4A -0.69496
1B -> 2B 0.13176
1B -> 4B 0.69496
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.5365 eV 98.90 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70711
1B -> 3B 0.70711
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.4029 eV 92.51 nm f=0.0073 <S**2>=0.000
1A -> 2A 0.10417
1A -> 4A -0.70551
1B -> 2B 0.10417
1B -> 4B -0.70551
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6324 eV 90.95 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.44383
1A -> 6A 0.55061
1B -> 5B -0.55061
1B -> 6B -0.44383
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.6324 eV 90.95 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.55061
1A -> 6A -0.44383
1B -> 5B 0.44383
1B -> 6B -0.55061
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 15.1125 eV 82.04 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70545
1B -> 7B -0.70545
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8782 eV 78.08 nm f=0.7620 <S**2>=0.000
1A -> 5A -0.38920
1A -> 6A -0.59095
1B -> 5B -0.59095
1B -> 6B -0.38920
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 6.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 29 3.684966
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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 1.950000( 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 Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2713729275 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.46D-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 Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:41:37 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=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=-0.983282606758316
DIIS: error= 1.34D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.983282606758316 IErMin= 1 ErrMin= 1.34D-03
ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 4.25D-05
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.767 Goal= None Shift= 0.000
Gap= 1.767 Goal= None Shift= 0.000
GapD= 1.767 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.82D-05 MaxDP=1.36D-03 OVMax= 3.47D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.983301000906872 Delta-E= -0.000018394149 Rises=F Damp=F
DIIS: error= 4.10D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.983301000906872 IErMin= 2 ErrMin= 4.10D-05
ErrMax= 4.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 4.25D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.267D-01 0.103D+01
Coeff: -0.267D-01 0.103D+01
Gap= 0.228 Goal= None Shift= 0.000
Gap= 0.228 Goal= None Shift= 0.000
RMSDP=6.08D-06 MaxDP=1.27D-04 DE=-1.84D-05 OVMax= 1.98D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.983299831517543 Delta-E= 0.000001169389 Rises=F Damp=F
DIIS: error= 3.99D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.983299831517543 IErMin= 1 ErrMin= 3.99D-06
ErrMax= 3.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.06D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.228 Goal= None Shift= 0.000
Gap= 0.228 Goal= None Shift= 0.000
RMSDP=6.08D-06 MaxDP=1.27D-04 DE= 1.17D-06 OVMax= 1.85D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.983299832084448 Delta-E= -0.000000000567 Rises=F Damp=F
DIIS: error= 4.71D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.983299832084448 IErMin= 2 ErrMin= 4.71D-07
ErrMax= 4.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 1.06D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D+00 0.112D+01
Coeff: -0.117D+00 0.112D+01
Gap= 0.228 Goal= None Shift= 0.000
Gap= 0.228 Goal= None Shift= 0.000
RMSDP=1.31D-07 MaxDP=2.96D-06 DE=-5.67D-10 OVMax= 2.79D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.983299832094755 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 2.20D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.983299832094755 IErMin= 3 ErrMin= 2.20D-08
ErrMax= 2.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-14 BMatP= 1.52D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.576D-02-0.812D-01 0.108D+01
Coeff: 0.576D-02-0.812D-01 0.108D+01
Gap= 0.228 Goal= None Shift= 0.000
Gap= 0.228 Goal= None Shift= 0.000
RMSDP=4.52D-09 MaxDP=9.63D-08 DE=-1.03D-11 OVMax= 1.05D-07
SCF Done: E(UBHandHLYP) = -0.983299832095 A.U. after 5 cycles
NFock= 5 Conv=0.45D-08 -V/T= 2.3499
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.284482353956D-01 PE=-2.356573255383D+00 EE= 3.734522604104D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:41:38 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 0.12495053D+02
**** Warning!!: The largest beta MO coefficient is 0.12495053D+02
Leave Link 801 at Mon Jan 11 09:41:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -3.277447387472195
Root 2 : 5.785720814866788
Root 3 : 10.818216431501730
Root 4 : 11.749499446204490
Root 5 : 12.491378690154860
Root 6 : 13.276093838417300
Root 7 : 13.630608497833370
Root 8 : 13.630608565602130
Root 9 : 14.809163180765550
Root 10 : 15.839036951978940
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.002126643165411
Root 5 not converged, maximum delta is 0.002620882442993
Root 6 not converged, maximum delta is 0.001739551244281
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.178515468399956
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.178515481512707
Root 9 not converged, maximum delta is 0.001169595630608
Root 10 not converged, maximum delta is 0.001141025672781
Excitation Energies [eV] at current iteration:
Root 1 : -3.277526489383638 Change is -0.000079101911444
Root 2 : 5.785675731791147 Change is -0.000045083075641
Root 3 : 10.818075150874990 Change is -0.000141280626736
Root 4 : 11.749036829412060 Change is -0.000462616792426
Root 5 : 12.490913378297590 Change is -0.000465311857273
Root 6 : 13.275624321205260 Change is -0.000469517212041
Root 7 : 13.630331044941120 Change is -0.000277520661002
Root 8 : 13.630331047119380 Change is -0.000277450713991
Root 9 : 14.808436265491040 Change is -0.000726915274515
Root 10 : 15.838763208982290 Change is -0.000273742996655
Iteration 3 Dimension 54 NMult 40 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.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.465158194186796
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.465158827738707
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.277519153736566 Change is 0.000007335647073
Root 2 : 5.785675725693115 Change is -0.000000006098033
Root 3 : 10.818074882903450 Change is -0.000000267971543
Root 4 : 11.749036583370860 Change is -0.000000246041204
Root 5 : 12.490889358187400 Change is -0.000024020110183
Root 6 : 13.275623729866560 Change is -0.000000591338700
Root 7 : 13.630330535804790 Change is -0.000000511314591
Root 8 : 13.630330536860850 Change is -0.000000508080278
Root 9 : 14.808435451439890 Change is -0.000000814051153
Root 10 : 15.838762787484360 Change is -0.000000421497927
Iteration 4 Dimension 55 NMult 54 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.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.048595615653924
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.048594653173609
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.277519153736465 Change is 0.000000000000100
Root 2 : 5.785675725693129 Change is 0.000000000000014
Root 3 : 10.818074882903480 Change is 0.000000000000023
Root 4 : 11.749036583370850 Change is -0.000000000000008
Root 5 : 12.490889358187450 Change is 0.000000000000045
Root 6 : 13.275623729866610 Change is 0.000000000000050
Root 7 : 13.630330535726920 Change is -0.000000001133929
Root 8 : 13.630330535802910 Change is -0.000000000001876
Root 9 : 14.808435451439900 Change is 0.000000000000018
Root 10 : 15.838762781666410 Change is -0.000000005817953
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.012 Y2= 0.012 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= 1.134 Y2= 0.134 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=-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= 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= 1.018 Y2= 0.018 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= 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=-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 1.9597 3.8402 0.5443
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1786 0.0319 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 -1.3048 -0.5176 0.0000 1.9704 0.7646
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 -0.4098 0.1679 0.5266
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0649 0.0042 0.0057
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.6054 0.2401 0.0000 0.4241 0.4857
Ground to excited state transition 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 -0.4424 1.1153 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 -1.5101 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 -0.9227 -0.9227 -0.7800 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.2390 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 1.1153 0.4424
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -408.2167 408.2168 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 -0.8031 0.8031 0.5354
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0116 0.0116 0.0077
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.7899 -0.1243 0.0000 0.9142 0.6094
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.2775 eV -378.29 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.69949
1A -> 4A 0.12429
1B -> 2B 0.69949
1B -> 4B -0.12429
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.10374644997
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 5.7857 eV 214.30 nm f=0.5443 <S**2>=0.000
1A -> 2A 0.74905
1B -> 2B 0.74905
1A <- 2A -0.25306
1B <- 2B -0.25306
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.8181 eV 114.61 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70597
1B -> 3B 0.70597
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.7490 eV 105.53 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.12878
1A -> 4A -0.69564
1B -> 2B 0.12878
1B -> 4B 0.69564
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.4909 eV 99.26 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70706
1B -> 3B 0.70706
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.2756 eV 93.39 nm f=0.0104 <S**2>=0.000
1A -> 2A 0.10362
1A -> 4A -0.70567
1B -> 2B 0.10362
1B -> 4B -0.70567
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6303 eV 90.96 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.37876
1A -> 6A 0.59725
1B -> 5B -0.59725
1B -> 6B -0.37876
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.6303 eV 90.96 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.59725
1A -> 6A -0.37877
1B -> 5B 0.37876
1B -> 6B -0.59725
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.8084 eV 83.73 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70566
1B -> 7B -0.70566
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8388 eV 78.28 nm f=0.7646 <S**2>=0.000
1A -> 5A -0.56523
1A -> 6A -0.42566
1B -> 5B -0.42566
1B -> 6B -0.56522
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(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=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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= 1.50D-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 Mon Jan 11 09:41:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:41:46 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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=-0.977346736288735
DIIS: error= 1.25D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.977346736288735 IErMin= 1 ErrMin= 1.25D-03
ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 3.72D-05
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.772 Goal= None Shift= 0.000
Gap= 1.772 Goal= None Shift= 0.000
GapD= 1.772 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.73D-05 MaxDP=1.33D-03 OVMax= 3.30D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.977363148287531 Delta-E= -0.000016411999 Rises=F Damp=F
DIIS: error= 3.77D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.977363148287531 IErMin= 2 ErrMin= 3.77D-05
ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-08 BMatP= 3.72D-05
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= 0.219 Goal= None Shift= 0.000
Gap= 0.219 Goal= None Shift= 0.000
RMSDP=6.11D-06 MaxDP=1.24D-04 DE=-1.64D-05 OVMax= 1.90D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.977361566579467 Delta-E= 0.000001581708 Rises=F Damp=F
DIIS: error= 4.01D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.977361566579467 IErMin= 1 ErrMin= 4.01D-06
ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-10 BMatP= 9.55D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.219 Goal= None Shift= 0.000
Gap= 0.219 Goal= None Shift= 0.000
RMSDP=6.11D-06 MaxDP=1.24D-04 DE= 1.58D-06 OVMax= 1.66D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.977361567039144 Delta-E= -0.000000000460 Rises=F Damp=F
DIIS: error= 4.43D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.977361567039144 IErMin= 2 ErrMin= 4.43D-07
ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 9.55D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D+00 0.111D+01
Coeff: -0.109D+00 0.111D+01
Gap= 0.219 Goal= None Shift= 0.000
Gap= 0.219 Goal= None Shift= 0.000
RMSDP=1.19D-07 MaxDP=2.70D-06 DE=-4.60D-10 OVMax= 2.47D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.977361567047336 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 1.98D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.977361567047336 IErMin= 3 ErrMin= 1.98D-08
ErrMax= 1.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-14 BMatP= 1.25D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.539D-02-0.850D-01 0.108D+01
Coeff: 0.539D-02-0.850D-01 0.108D+01
Gap= 0.219 Goal= None Shift= 0.000
Gap= 0.219 Goal= None Shift= 0.000
RMSDP=4.88D-09 MaxDP=1.02D-07 DE=-8.19D-12 OVMax= 1.10D-07
SCF Done: E(UBHandHLYP) = -0.977361567047 A.U. after 5 cycles
NFock= 5 Conv=0.49D-08 -V/T= 2.3446
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.268567131371D-01 PE=-2.336638358141D+00 EE= 3.678314736620D-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 0.12489214D+02
**** Warning!!: The largest beta MO coefficient is 0.12489214D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -3.267165141124391
Root 2 : 5.606369926642099
Root 3 : 10.787115309329070
Root 4 : 11.655005356989800
Root 5 : 12.449047488539280
Root 6 : 13.158269592360200
Root 7 : 13.634288952925770
Root 8 : 13.634288966529400
Root 9 : 14.523773067150450
Root 10 : 15.806127025491410
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.002208655542098
Root 5 not converged, maximum delta is 0.002130893276483
Root 6 not converged, maximum delta is 0.001769489899009
Root 7 not converged, maximum delta is 0.424339914457469
Root 8 not converged, maximum delta is 0.424340066764096
Root 9 not converged, maximum delta is 0.001197309033892
Root 10 not converged, maximum delta is 0.001137890625111
Excitation Energies [eV] at current iteration:
Root 1 : -3.267220309472789 Change is -0.000055168348398
Root 2 : 5.606327331687469 Change is -0.000042594954630
Root 3 : 10.786916628573280 Change is -0.000198680755792
Root 4 : 11.654503965682180 Change is -0.000501391307621
Root 5 : 12.448504112273290 Change is -0.000543376265986
Root 6 : 13.157804993526420 Change is -0.000464598833771
Root 7 : 13.634100691728530 Change is -0.000188261197237
Root 8 : 13.634100691861680 Change is -0.000188274667716
Root 9 : 14.523015543457620 Change is -0.000757523692828
Root 10 : 15.805833248402790 Change is -0.000293777088621
Iteration 3 Dimension 54 NMult 40 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 not converged, maximum delta is 0.159971249644117
Root 8 not converged, maximum delta is 0.159971228368982
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.267213154279574 Change is 0.000007155193215
Root 2 : 5.606327324157109 Change is -0.000000007530360
Root 3 : 10.786916083901740 Change is -0.000000544671540
Root 4 : 11.654503281242530 Change is -0.000000684439655
Root 5 : 12.448475228683590 Change is -0.000028883589693
Root 6 : 13.157804505751330 Change is -0.000000487775096
Root 7 : 13.634100266070850 Change is -0.000000425657678
Root 8 : 13.634100266074760 Change is -0.000000425786920
Root 9 : 14.523013910749930 Change is -0.000001632707683
Root 10 : 15.805832321123650 Change is -0.000000927279141
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= 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= 1.147 Y2= 0.147 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= 1.008 Y2= 0.008 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= 1.018 Y2= 0.018 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= 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= 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 1.9724 3.8903 0.5343
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.2066 0.0427 0.0138
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -1.3084 -0.5187 0.0000 1.9811 0.7672
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 -0.3994 0.1595 0.5162
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0765 0.0059 0.0081
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.6028 0.2391 0.0000 0.4205 0.4826
Ground to excited state transition 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 -0.4518 1.1391 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 -1.5095 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 -0.9241 -0.9241 -0.7731 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.2893 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 1.1391 0.4518
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -418.0196 417.8288 0.0000 -0.0636
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7878 0.7878 0.5252
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0158 0.0158 0.0105
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.7887 -0.1240 0.0000 0.9127 0.6085
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.2672 eV -379.48 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70203
1A -> 4A 0.12012
1B -> 2B 0.70203
1B -> 4B -0.12012
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.09742944640
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 5.6063 eV 221.15 nm f=0.5343 <S**2>=0.000
1A -> 2A 0.75341
1B -> 2B 0.75341
1A <- 2A -0.26520
1B <- 2B -0.26520
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.7869 eV 114.94 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70609
1B -> 3B 0.70609
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.6545 eV 106.38 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.12604
1A -> 4A -0.69625
1B -> 2B 0.12604
1B -> 4B 0.69625
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.4485 eV 99.60 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70701
1B -> 3B 0.70701
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.1578 eV 94.23 nm f=0.0138 <S**2>=0.000
1A -> 2A 0.10307
1A -> 4A -0.70583
1B -> 2B 0.10307
1B -> 4B -0.70583
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6341 eV 90.94 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.44835
1A -> 6A 0.54696
1B -> 5B -0.54696
1B -> 6B 0.44835
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.6341 eV 90.94 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.54696
1A -> 6A 0.44835
1B -> 5B -0.44835
1B -> 6B -0.54696
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5230 eV 85.37 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70589
1B -> 7B -0.70589
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8058 eV 78.44 nm f=0.7672 <S**2>=0.000
1A -> 6A -0.70247
1B -> 5B -0.70247
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 31 3.873939
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.050000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.050000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 238.6460917 238.6460917
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2581352237 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.54D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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=-0.971659795311859
DIIS: error= 1.17D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.971659795311859 IErMin= 1 ErrMin= 1.17D-03
ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-05 BMatP= 3.27D-05
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.768 Goal= None Shift= 0.000
Gap= 1.768 Goal= None Shift= 0.000
GapD= 1.768 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.66D-05 MaxDP=1.30D-03 OVMax= 3.13D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.971674462319130 Delta-E= -0.000014667007 Rises=F Damp=F
DIIS: error= 3.45D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.971674462319130 IErMin= 2 ErrMin= 3.45D-05
ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-08 BMatP= 3.27D-05
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= 0.211 Goal= None Shift= 0.000
Gap= 0.211 Goal= None Shift= 0.000
RMSDP=6.13D-06 MaxDP=1.23D-04 DE=-1.47D-05 OVMax= 1.83D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.971672957400711 Delta-E= 0.000001504918 Rises=F Damp=F
DIIS: error= 3.59D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.971672957400711 IErMin= 1 ErrMin= 3.59D-06
ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-10 BMatP= 8.43D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.211 Goal= None Shift= 0.000
Gap= 0.211 Goal= None Shift= 0.000
RMSDP=6.13D-06 MaxDP=1.23D-04 DE= 1.50D-06 OVMax= 1.41D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.971672957740568 Delta-E= -0.000000000340 Rises=F Damp=F
DIIS: error= 3.74D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.971672957740568 IErMin= 2 ErrMin= 3.74D-07
ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-12 BMatP= 8.43D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.964D-01 0.110D+01
Coeff: -0.964D-01 0.110D+01
Gap= 0.211 Goal= None Shift= 0.000
Gap= 0.211 Goal= None Shift= 0.000
RMSDP=1.00D-07 MaxDP=2.38D-06 DE=-3.40D-10 OVMax= 2.08D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.971672957746470 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 1.86D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.971672957746470 IErMin= 3 ErrMin= 1.86D-08
ErrMax= 1.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-14 BMatP= 9.26D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.564D-02-0.994D-01 0.109D+01
Coeff: 0.564D-02-0.994D-01 0.109D+01
Gap= 0.211 Goal= None Shift= 0.000
Gap= 0.211 Goal= None Shift= 0.000
RMSDP=5.57D-09 MaxDP=1.14D-07 DE=-5.90D-12 OVMax= 1.16D-07
SCF Done: E(UBHandHLYP) = -0.971672957746 A.U. after 5 cycles
NFock= 5 Conv=0.56D-08 -V/T= 2.3389
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.257169249321D-01 PE=-2.317955237394D+00 EE= 3.624301310127D-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 0.12480442D+02
**** Warning!!: The largest beta MO coefficient is 0.12480442D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -3.247205980716994
Root 2 : 5.433569387279741
Root 3 : 10.756787144928970
Root 4 : 11.566517800580000
Root 5 : 12.409116368980790
Root 6 : 13.049192741187260
Root 7 : 13.643539915473160
Root 8 : 13.643539924790920
Root 9 : 14.257746522159340
Root 10 : 15.779338588753120
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001176800062583
Root 4 not converged, maximum delta is 0.002304988992522
Root 5 not converged, maximum delta is 0.002504098163311
Root 6 not converged, maximum delta is 0.001758789371008
Root 7 not converged, maximum delta is 0.268871507826669
Root 8 not converged, maximum delta is 0.268866420608616
Root 9 not converged, maximum delta is 0.001550655852309
Root 10 not converged, maximum delta is 0.001019107977167
Excitation Energies [eV] at current iteration:
Root 1 : -3.247316404763746 Change is -0.000110424046752
Root 2 : 5.433530988161368 Change is -0.000038399118374
Root 3 : 10.756485615375020 Change is -0.000301529553946
Root 4 : 11.566088667016770 Change is -0.000429133563224
Root 5 : 12.408436505914850 Change is -0.000679863065941
Root 6 : 13.048737971106490 Change is -0.000454770080767
Root 7 : 13.643289544372980 Change is -0.000250371100176
Root 8 : 13.643289548455460 Change is -0.000250376335459
Root 9 : 14.257048058674000 Change is -0.000698463485333
Root 10 : 15.779115339325410 Change is -0.000223249427713
Iteration 3 Dimension 56 NMult 40 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 not converged, maximum delta is 0.187573669865066
Root 8 not converged, maximum delta is 0.187569718256947
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.247314750669810 Change is 0.000001654093936
Root 2 : 5.433530981615851 Change is -0.000000006545517
Root 3 : 10.756485041682470 Change is -0.000000573692552
Root 4 : 11.566087595800260 Change is -0.000001071216511
Root 5 : 12.408405829767880 Change is -0.000030676146965
Root 6 : 13.048737546290200 Change is -0.000000424816289
Root 7 : 13.643289297426350 Change is -0.000000246946634
Root 8 : 13.643289297457120 Change is -0.000000250998343
Root 9 : 14.257047337785310 Change is -0.000000720888698
Root 10 : 15.779110061035260 Change is -0.000005278290142
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.023 Y2= 0.023 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= 1.160 Y2= 0.160 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= 1.008 Y2= 0.008 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= 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= 1.018 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= 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=-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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.9840 3.9363 0.5240
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.2333 0.0544 0.0174
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -1.3113 -0.5210 0.0000 1.9909 0.7696
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 -0.3891 0.1514 0.5054
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0874 0.0076 0.0106
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.6002 0.2385 0.0000 0.4171 0.4795
Ground to excited state transition 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 -0.4619 1.1626 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 -1.5072 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 -0.9250 -0.9250 -0.7627 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.3387 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 1.1626 0.4619
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -428.3257 428.3245 0.0000 -0.0004
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 -0.7719 0.7719 0.5146
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0204 0.0204 0.0136
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.7870 -0.1242 0.0000 0.9113 0.6075
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.2473 eV -381.81 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70499
1A -> 4A 0.11627
1B -> 2B 0.70499
1B -> 4B -0.11627
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.09100958419
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 5.4335 eV 228.18 nm f=0.5240 <S**2>=0.000
1A -> 2A 0.75797
1B -> 2B 0.75797
1A <- 2A -0.27748
1B <- 2B -0.27748
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.7565 eV 115.26 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: 3.000-?Sym 11.5661 eV 107.20 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.12352
1A -> 4A -0.69681
1B -> 2B 0.12352
1B -> 4B 0.69681
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.4084 eV 99.92 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70697
1B -> 3B 0.70697
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.0487 eV 95.02 nm f=0.0174 <S**2>=0.000
1A -> 2A 0.10253
1A -> 4A -0.70598
1B -> 2B 0.10253
1B -> 4B -0.70598
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6433 eV 90.88 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.68507
1A -> 6A -0.17570
1B -> 5B 0.17570
1B -> 6B -0.68507
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.6433 eV 90.88 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.17570
1A -> 6A 0.68507
1B -> 5B -0.68507
1B -> 6B -0.17570
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2570 eV 86.96 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70610
1B -> 7B -0.70610
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7791 eV 78.57 nm f=0.7696 <S**2>=0.000
1A -> 5A -0.31518
1A -> 6A -0.63346
1B -> 5B -0.63346
1B -> 6B -0.31519
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(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
Leave Link 202 at Mon Jan 11 09:42:02 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 0.2519891469 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:42:02 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.58D-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 Mon Jan 11 09:42:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:42:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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=-0.966214622247057
DIIS: error= 1.10D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.966214622247057 IErMin= 1 ErrMin= 1.10D-03
ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 2.88D-05
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.754 Goal= None Shift= 0.000
Gap= 1.754 Goal= None Shift= 0.000
GapD= 1.754 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.59D-05 MaxDP=1.27D-03 OVMax= 2.98D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.966227745190092 Delta-E= -0.000013122943 Rises=F Damp=F
DIIS: error= 3.13D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.966227745190092 IErMin= 2 ErrMin= 3.13D-05
ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-08 BMatP= 2.88D-05
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= 0.204 Goal= None Shift= 0.000
Gap= 0.204 Goal= None Shift= 0.000
RMSDP=6.11D-06 MaxDP=1.21D-04 DE=-1.31D-05 OVMax= 1.75D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.966226667177943 Delta-E= 0.000001078012 Rises=F Damp=F
DIIS: error= 6.46D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.966226667177943 IErMin= 1 ErrMin= 6.46D-06
ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 1.73D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.204 Goal= None Shift= 0.000
Gap= 0.204 Goal= None Shift= 0.000
RMSDP=6.11D-06 MaxDP=1.21D-04 DE= 1.08D-06 OVMax= 1.14D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.966226667443909 Delta-E= -0.000000000266 Rises=F Damp=F
DIIS: error= 3.04D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.966226667443909 IErMin= 2 ErrMin= 3.04D-07
ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-12 BMatP= 1.73D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.436D-01 0.104D+01
Coeff: -0.436D-01 0.104D+01
Gap= 0.204 Goal= None Shift= 0.000
Gap= 0.204 Goal= None Shift= 0.000
RMSDP=7.62D-08 MaxDP=1.95D-06 DE=-2.66D-10 OVMax= 1.58D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.966226667447653 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 2.86D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.966226667447653 IErMin= 3 ErrMin= 2.86D-08
ErrMax= 2.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-14 BMatP= 6.41D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.386D-02-0.139D+00 0.114D+01
Coeff: 0.386D-02-0.139D+00 0.114D+01
Gap= 0.204 Goal= None Shift= 0.000
Gap= 0.204 Goal= None Shift= 0.000
RMSDP=8.44D-09 MaxDP=1.93D-07 DE=-3.74D-12 OVMax= 1.71D-07
SCF Done: E(UBHandHLYP) = -0.966226667448 A.U. after 5 cycles
NFock= 5 Conv=0.84D-08 -V/T= 2.3328
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.249859989898D-01 PE=-2.300440202956D+00 EE= 3.572383895713D-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 0.12467936D+02
**** Warning!!: The largest beta MO coefficient is 0.12467936D+02
Leave Link 801 at Mon Jan 11 09:42:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -3.219396353379413
Root 2 : 5.267024791898665
Root 3 : 10.726077523255670
Root 4 : 11.483788599373690
Root 5 : 12.370584923596680
Root 6 : 12.948185681496560
Root 7 : 13.657637835290200
Root 8 : 13.657637839316010
Root 9 : 14.011373395362370
Root 10 : 15.758502391383940
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001373979763336
Root 4 not converged, maximum delta is 0.002309219570158
Root 5 not converged, maximum delta is 0.002843492170079
Root 6 not converged, maximum delta is 0.001717216762856
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.381813347131460
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.381815008266086
Root 9 not converged, maximum delta is 0.002099357079965
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.219479244882229 Change is -0.000082891502816
Root 2 : 5.266991093674481 Change is -0.000033698224184
Root 3 : 10.725607493980950 Change is -0.000470029274718
Root 4 : 11.483358414665060 Change is -0.000430184708620
Root 5 : 12.369742954426060 Change is -0.000841969170623
Root 6 : 12.947745497904050 Change is -0.000440183592517
Root 7 : 13.657451188534150 Change is -0.000186650781865
Root 8 : 13.657451192902080 Change is -0.000186642388119
Root 9 : 14.010488811578770 Change is -0.000884583783600
Root 10 : 15.758319898335510 Change is -0.000182493048431
Iteration 3 Dimension 54 NMult 40 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.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.240973455282443
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.240974023525317
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.219476104821864 Change is 0.000003140060365
Root 2 : 5.266991088707575 Change is -0.000000004966906
Root 3 : 10.725606996367870 Change is -0.000000497613083
Root 4 : 11.483357488382480 Change is -0.000000926282586
Root 5 : 12.369711353226220 Change is -0.000031601199844
Root 6 : 12.947745091181530 Change is -0.000000406722515
Root 7 : 13.657450955306480 Change is -0.000000237595599
Root 8 : 13.657450955526060 Change is -0.000000233008088
Root 9 : 14.010487813043610 Change is -0.000000998535163
Root 10 : 15.758319825283160 Change is -0.000000073052348
Iteration 4 Dimension 55 NMult 54 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.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.153170361894354
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.153168447368403
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.219476104822107 Change is -0.000000000000242
Root 2 : 5.266991088707465 Change is -0.000000000000110
Root 3 : 10.725606996368120 Change is 0.000000000000254
Root 4 : 11.483357488382440 Change is -0.000000000000042
Root 5 : 12.369711353226200 Change is -0.000000000000020
Root 6 : 12.947745091181550 Change is 0.000000000000020
Root 7 : 13.657450955278000 Change is -0.000000000248060
Root 8 : 13.657450955307500 Change is 0.000000000001021
Root 9 : 14.010487813043690 Change is 0.000000000000076
Root 10 : 15.758319808475810 Change is -0.000000016807348
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 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= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.174 Y2= 0.174 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= 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= 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= 1.018 Y2= 0.018 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=-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=-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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.9946 3.9785 0.5134
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.2588 0.0670 0.0213
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -1.3142 -0.5222 0.0000 1.9998 0.7720
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 -0.3788 0.1435 0.4943
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0976 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 0.5979 0.2376 0.0000 0.4140 0.4766
Ground to excited state transition 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 -0.4714 1.1864 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 -1.5033 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 -0.9253 -0.9253 -0.7492 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.3872 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 1.1864 0.4714
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -438.1034 438.1185 0.0000 0.0050
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 -0.7556 0.7556 0.5037
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0253 0.0253 0.0168
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.7858 -0.1241 0.0000 0.9099 0.6066
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.2195 eV -385.11 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70835
1A -> 4A -0.11272
1B -> 2B 0.70835
1B -> 4B 0.11272
1A <- 2A 0.11474
1B <- 2B -0.11474
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.08454024243
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 5.2670 eV 235.40 nm f=0.5134 <S**2>=0.000
1A -> 2A 0.76275
1B -> 2B 0.76275
1A <- 2A -0.28989
1B <- 2B -0.28989
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.7256 eV 115.60 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 11.4834 eV 107.97 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.12120
1A -> 4A 0.69732
1B -> 2B 0.12120
1B -> 4B -0.69732
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.3697 eV 100.23 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70693
1B -> 3B 0.70693
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.9477 eV 95.76 nm f=0.0213 <S**2>=0.000
1A -> 2A 0.10200
1A -> 4A 0.70612
1B -> 2B 0.10200
1B -> 4B 0.70612
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6575 eV 90.78 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.69453
1A -> 6A 0.13347
1B -> 5B -0.13345
1B -> 6B -0.69453
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.6575 eV 90.78 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.13347
1A -> 6A -0.69453
1B -> 5B 0.69453
1B -> 6B -0.13345
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.0105 eV 88.49 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 10: 1.000-?Sym 15.7583 eV 78.68 nm f=0.7720 <S**2>=0.000
1A -> 5A -0.69158
1A -> 6A 0.14934
1B -> 5B 0.14936
1B -> 6B -0.69158
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 6.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 33 4.062911
Leave Link 108 at Mon Jan 11 09:42:11 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 2.150000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.150000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 216.9627259 216.9627259
Leave Link 202 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2461289342 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:42:11 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= 1.62D-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.
Leave Link 302 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
Leave Link 401 at Mon Jan 11 09:42:12 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=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=-0.961003913342759
DIIS: error= 1.03D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.961003913342759 IErMin= 1 ErrMin= 1.03D-03
ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.54D-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= 1.732 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=5.49D-05 MaxDP=1.24D-03 OVMax= 2.83D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.961015660364245 Delta-E= -0.000011747021 Rises=F Damp=F
DIIS: error= 2.82D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.961015660364245 IErMin= 2 ErrMin= 2.82D-05
ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-08 BMatP= 2.54D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.277D-01 0.103D+01
Coeff: -0.277D-01 0.103D+01
Gap= 0.196 Goal= None Shift= 0.000
Gap= 0.196 Goal= None Shift= 0.000
RMSDP=6.04D-06 MaxDP=1.20D-04 DE=-1.17D-05 OVMax= 1.68D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.961015022726352 Delta-E= 0.000000637638 Rises=F Damp=F
DIIS: error= 1.09D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.961015022726352 IErMin= 1 ErrMin= 1.09D-05
ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 3.23D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.196 Goal= None Shift= 0.000
Gap= 0.196 Goal= None Shift= 0.000
RMSDP=6.04D-06 MaxDP=1.20D-04 DE= 6.38D-07 OVMax= 9.00D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.961015022967279 Delta-E= -0.000000000241 Rises=F Damp=F
DIIS: error= 2.70D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.961015022967279 IErMin= 2 ErrMin= 2.70D-07
ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-12 BMatP= 3.23D-09
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= 0.196 Goal= None Shift= 0.000
Gap= 0.196 Goal= None Shift= 0.000
RMSDP=5.94D-08 MaxDP=1.58D-06 DE=-2.41D-10 OVMax= 1.18D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.961015022969448 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 2.52D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.961015022969448 IErMin= 3 ErrMin= 2.52D-08
ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-14 BMatP= 4.53D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.309D-02-0.144D+00 0.114D+01
Coeff: 0.309D-02-0.144D+00 0.114D+01
Gap= 0.196 Goal= None Shift= 0.000
Gap= 0.196 Goal= None Shift= 0.000
RMSDP=7.27D-09 MaxDP=1.79D-07 DE=-2.17D-12 OVMax= 1.45D-07
SCF Done: E(UBHandHLYP) = -0.961015022969 A.U. after 5 cycles
NFock= 5 Conv=0.73D-08 -V/T= 2.3262
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.246241890459D-01 PE=-2.284015131948D+00 EE= 3.522469857049D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:42:13 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 0.12451638D+02
**** Warning!!: The largest beta MO coefficient is 0.12451638D+02
Leave Link 801 at Mon Jan 11 09:42:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 7 was old state 8
New state 8 was old state 7
Excitation Energies [eV] at current iteration:
Root 1 : -3.185011393056024
Root 2 : 5.106470567943422
Root 3 : 10.693769391528410
Root 4 : 11.406354468626980
Root 5 : 12.332525866648090
Root 6 : 12.854635669771870
Root 7 : 13.676238005187950
Root 8 : 13.676238082416200
Root 9 : 13.783967508584830
Root 10 : 15.743304002354230
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001502071872287
Root 4 not converged, maximum delta is 0.002305933620066
Root 5 not converged, maximum delta is 0.002889755306732
Root 6 not converged, maximum delta is 0.001375738883533
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.057837614142470
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.057829187237683
Root 9 not converged, maximum delta is 0.002544763860258
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.185079488110535 Change is -0.000068095054511
Root 2 : 5.106420685922756 Change is -0.000049882020666
Root 3 : 10.693127445870840 Change is -0.000641945657566
Root 4 : 11.405925803678060 Change is -0.000428664948922
Root 5 : 12.331574096703290 Change is -0.000951769944809
Root 6 : 12.854221632921180 Change is -0.000414036850683
Root 7 : 13.676121886028960 Change is -0.000116196387233
Root 8 : 13.676121887392900 Change is -0.000116117795060
Root 9 : 13.782775898001900 Change is -0.001191610582934
Root 10 : 15.743162982992620 Change is -0.000141019361613
Iteration 3 Dimension 54 NMult 40 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.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.102313925721130
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.102325402483241
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.185075561450063 Change is 0.000003926660472
Root 2 : 5.106420681911453 Change is -0.000000004011303
Root 3 : 10.693127025261030 Change is -0.000000420609817
Root 4 : 11.405924957027770 Change is -0.000000846650293
Root 5 : 12.331538607692500 Change is -0.000035489010787
Root 6 : 12.854221090174050 Change is -0.000000542747138
Root 7 : 13.676121652811780 Change is -0.000000234581118
Root 8 : 13.676121657749840 Change is -0.000000228279125
Root 9 : 13.782774471583410 Change is -0.000001426418491
Root 10 : 15.743162715478450 Change is -0.000000267514173
Iteration 4 Dimension 55 NMult 54 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.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.010400208462399
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.010395957298200
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.185075561449895 Change is 0.000000000000168
Root 2 : 5.106420681911565 Change is 0.000000000000113
Root 3 : 10.693127025260630 Change is -0.000000000000400
Root 4 : 11.405924957027820 Change is 0.000000000000057
Root 5 : 12.331538607692550 Change is 0.000000000000047
Root 6 : 12.854221090174080 Change is 0.000000000000032
Root 7 : 13.676121652713360 Change is -0.000000005036475
Root 8 : 13.676121652810800 Change is -0.000000000000976
Root 9 : 13.782774471583040 Change is -0.000000000000369
Root 10 : 15.743162636450830 Change is -0.000000079027618
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.040 Y2= 0.040 X2-Y2-1=-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= 1.189 Y2= 0.189 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= 1.008 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=-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= 1.018 Y2= 0.018 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= 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=-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= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0042 4.0169 0.5025
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.2832 0.0802 0.0253
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -1.3169 -0.5230 0.0000 2.0078 0.7744
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 -0.3687 0.1359 0.4829
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1070 0.0115 0.0162
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.5959 0.2367 0.0000 0.4111 0.4737
Ground to excited state transition 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 -0.4808 1.2105 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 -1.4980 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 -0.9249 -0.9249 -0.7327 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.4349 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 1.2105 0.4808
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -447.7120 447.7187 0.0000 0.0022
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 -0.7389 0.7389 0.4926
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0303 0.0303 0.0202
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.7847 -0.1238 0.0000 0.9085 0.6057
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.1851 eV -389.27 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.71204
1A -> 4A -0.10941
1B -> 2B 0.71204
1B -> 4B 0.10941
1A <- 2A 0.13333
1B <- 2B -0.13333
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.07806440119
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 5.1064 eV 242.80 nm f=0.5025 <S**2>=0.000
1A -> 2A 0.76774
1B -> 2B 0.76774
1A <- 2A -0.30242
1B <- 2B -0.30242
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.6931 eV 115.95 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70619
1B -> 3B 0.70619
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.4059 eV 108.70 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.11908
1A -> 4A 0.69780
1B -> 2B 0.11908
1B -> 4B -0.69780
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.3315 eV 100.54 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70690
1B -> 3B 0.70690
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.8542 eV 96.45 nm f=0.0253 <S**2>=0.000
1A -> 2A 0.10150
1A -> 4A 0.70626
1B -> 2B 0.10150
1B -> 4B 0.70626
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6761 eV 90.66 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.62757
1A -> 6A -0.32610
1B -> 5B 0.32610
1B -> 6B -0.62757
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.6761 eV 90.66 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.32610
1A -> 6A -0.62757
1B -> 5B 0.62757
1B -> 6B 0.32610
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.7828 eV 89.96 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70639
1B -> 7B -0.70639
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7432 eV 78.75 nm f=0.7744 <S**2>=0.000
1A -> 5A -0.68272
1A -> 6A 0.18564
1B -> 5B 0.18563
1B -> 6B -0.68272
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 6.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 34 4.157397
Leave Link 108 at Mon Jan 11 09:42:20 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 2.200000( 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 Mon Jan 11 09:42:20 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 0.2405350948 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:42:20 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= 1.66D-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 Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:42:20 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=-0.956020031255521
DIIS: error= 9.60D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.956020031255521 IErMin= 1 ErrMin= 9.60D-04
ErrMax= 9.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 2.24D-05
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.60D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.704 Goal= None Shift= 0.000
Gap= 1.704 Goal= None Shift= 0.000
RMSDP=5.35D-05 MaxDP=1.22D-03 OVMax= 2.69D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.956030545229534 Delta-E= -0.000010513974 Rises=F Damp=F
DIIS: error= 2.51D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.956030545229534 IErMin= 2 ErrMin= 2.51D-05
ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-08 BMatP= 2.24D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.278D-01 0.103D+01
Coeff: -0.278D-01 0.103D+01
Gap= 0.189 Goal= None Shift= 0.000
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=5.93D-06 MaxDP=1.19D-04 DE=-1.05D-05 OVMax= 1.60D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.956030115814712 Delta-E= 0.000000429415 Rises=F Damp=F
DIIS: error= 1.25D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.956030115814712 IErMin= 1 ErrMin= 1.25D-05
ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 3.41D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.189 Goal= None Shift= 0.000
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=5.93D-06 MaxDP=1.19D-04 DE= 4.29D-07 OVMax= 6.88D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.956030116004269 Delta-E= -0.000000000190 Rises=F Damp=F
DIIS: error= 2.10D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.956030116004269 IErMin= 2 ErrMin= 2.10D-07
ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-12 BMatP= 3.41D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.229D-01 0.102D+01
Coeff: -0.229D-01 0.102D+01
Gap= 0.189 Goal= None Shift= 0.000
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=4.45D-08 MaxDP=1.16D-06 DE=-1.90D-10 OVMax= 8.30D-07
Cycle 5 Pass 1 IDiag 1:
E=-0.956030116005409 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.66D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.956030116005409 IErMin= 3 ErrMin= 1.66D-08
ErrMax= 1.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-14 BMatP= 3.10D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.228D-02-0.120D+00 0.112D+01
Coeff: 0.228D-02-0.120D+00 0.112D+01
Gap= 0.189 Goal= None Shift= 0.000
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=5.12D-09 MaxDP=1.31D-07 DE=-1.14D-12 OVMax= 1.01D-07
SCF Done: E(UBHandHLYP) = -0.956030116005 A.U. after 5 cycles
NFock= 5 Conv=0.51D-08 -V/T= 2.3194
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.245947156239D-01 PE=-2.268607212340D+00 EE= 3.474472858966D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:42:21 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 0.12432158D+02
**** Warning!!: The largest beta MO coefficient is 0.12432158D+02
Leave Link 801 at Mon Jan 11 09:42:21 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 7 was old state 9
New state 9 was old state 7
Excitation Energies [eV] at current iteration:
Root 1 : -3.145202023043078
Root 2 : 4.951584480652278
Root 3 : 10.658732810315090
Root 4 : 11.333914958913200
Root 5 : 12.294298005020770
Root 6 : 12.768011130168650
Root 7 : 13.574611143449210
Root 8 : 13.698913338055680
Root 9 : 13.698914078739050
Root 10 : 15.733413415716940
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001512666651945
Root 4 not converged, maximum delta is 0.002264894002985
Root 5 not converged, maximum delta is 0.002765056164098
Root 6 not converged, maximum delta is 0.001353679614968
Root 7 not converged, maximum delta is 0.002930180904303
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.534471785031409
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.534471854558171
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.145263122993494 Change is -0.000061099950416
Root 2 : 4.951542099194774 Change is -0.000042381457503
Root 3 : 10.658067138989600 Change is -0.000665671325482
Root 4 : 11.333447651782580 Change is -0.000467307130627
Root 5 : 12.293338195084630 Change is -0.000959809936140
Root 6 : 12.767628932671770 Change is -0.000382197496881
Root 7 : 13.573070615741060 Change is -0.001540527708145
Root 8 : 13.698812934314350 Change is -0.000101144424702
Root 9 : 13.698812942236850 Change is -0.000100395818824
Root 10 : 15.733306761307230 Change is -0.000106654409716
Iteration 3 Dimension 54 NMult 40 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 0.422204145622415
Root 9 not converged, maximum delta is 0.422206901417890
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.145257762785993 Change is 0.000005360207501
Root 2 : 4.951542095909556 Change is -0.000000003285218
Root 3 : 10.658066665082150 Change is -0.000000473907455
Root 4 : 11.333446949308180 Change is -0.000000702474397
Root 5 : 12.293302810711790 Change is -0.000035384372845
Root 6 : 12.767628391502550 Change is -0.000000541169221
Root 7 : 13.573069548429930 Change is -0.000001067311134
Root 8 : 13.698812788040820 Change is -0.000000146273529
Root 9 : 13.698812805947340 Change is -0.000000136289514
Root 10 : 15.733306751693630 Change is -0.000000009613596
Iteration 4 Dimension 55 NMult 54 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 0.031808232852642
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.031804556499754
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.145257762786045 Change is -0.000000000000052
Root 2 : 4.951542095909523 Change is -0.000000000000033
Root 3 : 10.658066665082100 Change is -0.000000000000047
Root 4 : 11.333446949308140 Change is -0.000000000000036
Root 5 : 12.293302810711790 Change is 0.000000000000000
Root 6 : 12.767628391502490 Change is -0.000000000000057
Root 7 : 13.573069548429990 Change is 0.000000000000060
Root 8 : 13.698812787884680 Change is -0.000000018062663
Root 9 : 13.698812788039940 Change is -0.000000000000873
Root 10 : 15.733306741307020 Change is -0.000000010386610
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.050 Y2= 0.050 X2-Y2-1=-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= 1.205 Y2= 0.205 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 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= 1.009 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=-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= 1.019 Y2= 0.019 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=-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= 1.001 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= 9 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0129 4.0519 0.4915
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.3065 0.0939 0.0294
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -1.3189 -0.5248 0.0000 2.0150 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 -0.3587 0.1286 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 0.1158 0.0134 0.0191
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.5938 0.2363 0.0000 0.4085 0.4710
Ground to excited state transition 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 -0.4912 1.2344 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 -1.4912 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 -0.9236 -0.9236 -0.7138 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.4816 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 1.2344 0.4912
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -458.1108 458.0937 0.0000 -0.0057
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 -0.7220 0.7220 0.4813
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0355 0.0355 0.0237
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.7832 -0.1240 0.0000 0.9072 0.6048
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.1453 eV -394.19 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.71605
1A -> 4A -0.10632
1B -> 2B 0.71605
1B -> 4B 0.10632
1A <- 2A 0.15137
1B <- 2B -0.15137
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.07161621699
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 4.9515 eV 250.40 nm f=0.4915 <S**2>=0.000
1A -> 2A 0.77295
1B -> 2B 0.77295
1A <- 2A -0.31508
1B <- 2B -0.31508
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.6581 eV 116.33 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: 3.000-?Sym 11.3334 eV 109.40 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.11712
1A -> 4A 0.69824
1B -> 2B 0.11712
1B -> 4B -0.69824
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.2933 eV 100.86 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 12.7676 eV 97.11 nm f=0.0294 <S**2>=0.000
1A -> 2A 0.10103
1A -> 4A 0.70639
1B -> 2B 0.10103
1B -> 4B 0.70639
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.5731 eV 91.35 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70641
1B -> 7B -0.70641
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.6988 eV 90.51 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.30763
1A -> 6A 0.63682
1B -> 5B -0.63696
1B -> 6B -0.30734
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.6988 eV 90.51 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.63682
1A -> 6A -0.30763
1B -> 5B 0.30734
1B -> 6B -0.63696
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7333 eV 78.80 nm f=0.7767 <S**2>=0.000
1A -> 5A -0.47187
1A -> 6A -0.52714
1B -> 5B -0.52736
1B -> 6B -0.47163
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 6.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 35 4.251884
Leave Link 108 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.250000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.250000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 198.1057186 198.1057186
Leave Link 202 at Mon Jan 11 09:42:28 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 0.2351898705 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.69D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:42:29 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:42:29 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=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=-0.951254970972591
DIIS: error= 8.96D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.951254970972591 IErMin= 1 ErrMin= 8.96D-04
ErrMax= 8.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.97D-05
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.96D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.672 Goal= None Shift= 0.000
Gap= 1.672 Goal= None Shift= 0.000
RMSDP=5.19D-05 MaxDP=1.19D-03 OVMax= 2.56D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.951264378665932 Delta-E= -0.000009407693 Rises=F Damp=F
DIIS: error= 2.31D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.951264378665932 IErMin= 2 ErrMin= 2.31D-05
ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-08 BMatP= 1.97D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.278D-01 0.103D+01
Coeff: -0.278D-01 0.103D+01
Gap= 0.183 Goal= None Shift= 0.000
Gap= 0.183 Goal= None Shift= 0.000
RMSDP=5.79D-06 MaxDP=1.18D-04 DE=-9.41D-06 OVMax= 1.53D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.951263975791441 Delta-E= 0.000000402874 Rises=F Damp=F
DIIS: error= 1.07D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.951263975791441 IErMin= 1 ErrMin= 1.07D-05
ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 2.43D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.183 Goal= None Shift= 0.000
Gap= 0.183 Goal= None Shift= 0.000
RMSDP=5.79D-06 MaxDP=1.18D-04 DE= 4.03D-07 OVMax= 4.87D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.951263975911092 Delta-E= -0.000000000120 Rises=F Damp=F
DIIS: error= 1.75D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.951263975911092 IErMin= 2 ErrMin= 1.75D-07
ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 2.43D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.230D-01 0.102D+01
Coeff: -0.230D-01 0.102D+01
Gap= 0.183 Goal= None Shift= 0.000
Gap= 0.183 Goal= None Shift= 0.000
RMSDP=2.50D-08 MaxDP=6.37D-07 DE=-1.20D-10 OVMax= 5.28D-07
Cycle 5 Pass 1 IDiag 1:
E=-0.951263975911599 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.14D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.951263975911599 IErMin= 3 ErrMin= 1.14D-08
ErrMax= 1.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-15 BMatP= 2.12D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.130D-02-0.751D-01 0.107D+01
Coeff: 0.130D-02-0.751D-01 0.107D+01
Gap= 0.183 Goal= None Shift= 0.000
Gap= 0.183 Goal= None Shift= 0.000
RMSDP=2.90D-09 MaxDP=8.93D-08 DE=-5.07D-13 OVMax= 1.41D-07
SCF Done: E(UBHandHLYP) = -0.951263975912 A.U. after 5 cycles
NFock= 5 Conv=0.29D-08 -V/T= 2.3123
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.248637563420D-01 PE=-2.254148810159D+00 EE= 3.428312074207D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:42:30 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 0.12410590D+02
**** Warning!!: The largest beta MO coefficient is 0.12410590D+02
Leave Link 801 at Mon Jan 11 09:42:30 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 8 was old state 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -3.100937025225124
Root 2 : 4.802123216753911
Root 3 : 10.620309683738430
Root 4 : 11.266064248818270
Root 5 : 12.255622699588410
Root 6 : 12.687842800720140
Root 7 : 13.382488650772600
Root 8 : 13.725100225306660
Root 9 : 13.725100709910350
Root 10 : 15.728472779208260
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001454453829165
Root 4 not converged, maximum delta is 0.002220921173316
Root 5 not converged, maximum delta is 0.002370774017718
Root 6 not converged, maximum delta is 0.001310117713450
Root 7 not converged, maximum delta is 0.003082434413237
Root 8 not converged, maximum delta is 0.365731259239628
Root 9 not converged, maximum delta is 0.365738000990375
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.100993821131607 Change is -0.000056795906483
Root 2 : 4.802087078248919 Change is -0.000036138504992
Root 3 : 10.619710252512980 Change is -0.000599431225450
Root 4 : 11.265623654637060 Change is -0.000440594181219
Root 5 : 12.254760733238810 Change is -0.000861966349597
Root 6 : 12.687493349120230 Change is -0.000349451599910
Root 7 : 13.380610020919630 Change is -0.001878629852966
Root 8 : 13.725012200446080 Change is -0.000088024860576
Root 9 : 13.725012206103350 Change is -0.000088503807001
Root 10 : 15.728376627529250 Change is -0.000096151679005
Iteration 3 Dimension 54 NMult 40 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 0.490892853011737
Root 9 not converged, maximum delta is 0.490912890621579
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.100987884893626 Change is 0.000005936237981
Root 2 : 4.802087076092885 Change is -0.000000002156034
Root 3 : 10.619709564880090 Change is -0.000000687632893
Root 4 : 11.265622788630520 Change is -0.000000866006538
Root 5 : 12.254745085509870 Change is -0.000015647728943
Root 6 : 12.687492835775970 Change is -0.000000513344260
Root 7 : 13.380607696535660 Change is -0.000002324383972
Root 8 : 13.725012067786420 Change is -0.000000132659664
Root 9 : 13.725012095262770 Change is -0.000000110840581
Root 10 : 15.728376553797080 Change is -0.000000073732177
Iteration 4 Dimension 56 NMult 54 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 0.064534499072552
Root 9 not converged, maximum delta is 0.064546475759976
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.100987884893440 Change is 0.000000000000186
Root 2 : 4.802087076093073 Change is 0.000000000000189
Root 3 : 10.619709564880070 Change is -0.000000000000017
Root 4 : 11.265622788630470 Change is -0.000000000000044
Root 5 : 12.254745085509930 Change is 0.000000000000054
Root 6 : 12.687492835776070 Change is 0.000000000000097
Root 7 : 13.380607696535680 Change is 0.000000000000020
Root 8 : 13.725012066798400 Change is -0.000000000988017
Root 9 : 13.725012067349880 Change is -0.000000027912891
Root 10 : 15.728376436925390 Change is -0.000000116871683
Iteration 5 Dimension 57 NMult 56 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 0.040968047661983
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.040967951765649
Root 10 not converged, maximum delta is 0.001008567759740
Excitation Energies [eV] at current iteration:
Root 1 : -3.100987884893639 Change is -0.000000000000199
Root 2 : 4.802087076093073 Change is 0.000000000000000
Root 3 : 10.619709564880060 Change is -0.000000000000015
Root 4 : 11.265622788630520 Change is 0.000000000000051
Root 5 : 12.254745085509920 Change is -0.000000000000008
Root 6 : 12.687492835775990 Change is -0.000000000000077
Root 7 : 13.380607696535690 Change is 0.000000000000018
Root 8 : 13.725012066784370 Change is -0.000000000565508
Root 9 : 13.725012066791670 Change is -0.000000000006728
Root 10 : 15.728376426119180 Change is -0.000000010806218
Iteration 6 Dimension 59 NMult 57 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 0.083952618476261
Root 9 not converged, maximum delta is 0.083952615263188
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.100987884893679 Change is -0.000000000000040
Root 2 : 4.802087076093039 Change is -0.000000000000035
Root 3 : 10.619709564880100 Change is 0.000000000000039
Root 4 : 11.265622788630460 Change is -0.000000000000065
Root 5 : 12.254745085509910 Change is -0.000000000000006
Root 6 : 12.687492835775970 Change is -0.000000000000020
Root 7 : 13.380607696535640 Change is -0.000000000000050
Root 8 : 13.725012066782610 Change is -0.000000000001755
Root 9 : 13.725012066787680 Change is -0.000000000003994
Root 10 : 15.728376087274330 Change is -0.000000338844846
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.061 Y2= 0.061 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= 1.221 Y2= 0.221 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=-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= 1.019 Y2= 0.019 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= 1.001 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= 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0207 4.0833 0.4804
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.3287 0.1080 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 -1.3194 -0.5298 0.0000 2.0214 0.7789
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 -0.3488 0.1217 0.4596
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1240 0.0154 0.0220
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.5913 0.2375 0.0000 0.4061 0.4683
Ground to excited state transition 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 -0.5048 1.2571 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 -1.4830 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 -0.9213 -0.9213 -0.6928 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.5274 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 1.2571 0.5048
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 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 -471.0082 471.0083 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 -0.7048 0.7048 0.4699
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0408 0.0408 0.0272
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.7802 -0.1258 0.0000 0.9060 0.6040
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.1010 eV -399.82 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.72034
1A -> 4A 0.10343
1B -> 2B 0.72034
1B -> 4B -0.10343
1A <- 2A 0.16893
1B <- 2B -0.16893
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.06522318875
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 4.8021 eV 258.19 nm f=0.4804 <S**2>=0.000
1A -> 2A 0.77837
1B -> 2B 0.77837
1A <- 2A -0.32787
1B <- 2B -0.32787
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.6197 eV 116.75 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: 3.000-?Sym 11.2656 eV 110.06 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.11533
1A -> 4A -0.69864
1B -> 2B 0.11533
1B -> 4B 0.69864
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.2547 eV 101.17 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70684
1B -> 3B 0.70684
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6875 eV 97.72 nm f=0.0336 <S**2>=0.000
1A -> 2A 0.10059
1A -> 4A -0.70651
1B -> 2B 0.10059
1B -> 4B -0.70651
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.3806 eV 92.66 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70627
1B -> 7B -0.70627
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.7250 eV 90.33 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.68056
1A -> 6A 0.19239
1B -> 5B -0.19241
1B -> 6B -0.68055
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.7250 eV 90.33 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.19239
1A -> 6A 0.68056
1B -> 5B -0.68055
1B -> 6B 0.19241
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7284 eV 78.83 nm f=0.7789 <S**2>=0.000
1A -> 5A -0.64147
1A -> 6A -0.29840
1B -> 5B -0.29841
1B -> 6B -0.64146
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 36 4.346370
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.300000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.300000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 189.5860493 189.5860493
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2300770472 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 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 Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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=-0.946700522879231
DIIS: error= 8.36D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.946700522879231 IErMin= 1 ErrMin= 8.36D-04
ErrMax= 8.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.73D-05
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.36D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.638 Goal= None Shift= 0.000
Gap= 1.638 Goal= None Shift= 0.000
RMSDP=5.02D-05 MaxDP=1.17D-03 OVMax= 2.44D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.946708941055426 Delta-E= -0.000008418176 Rises=F Damp=F
DIIS: error= 2.13D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.946708941055426 IErMin= 2 ErrMin= 2.13D-05
ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 1.73D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.277D-01 0.103D+01
Coeff: -0.277D-01 0.103D+01
Gap= 0.177 Goal= None Shift= 0.000
Gap= 0.177 Goal= None Shift= 0.000
RMSDP=5.64D-06 MaxDP=1.17D-04 DE=-8.42D-06 OVMax= 1.46D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.946708685943184 Delta-E= 0.000000255112 Rises=F Damp=F
DIIS: error= 8.66D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.946708685943184 IErMin= 1 ErrMin= 8.66D-06
ErrMax= 8.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.84D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.177 Goal= None Shift= 0.000
Gap= 0.177 Goal= None Shift= 0.000
RMSDP=5.64D-06 MaxDP=1.17D-04 DE= 2.55D-07 OVMax= 3.84D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.946708686035582 Delta-E= -0.000000000092 Rises=F Damp=F
DIIS: error= 2.35D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.946708686035582 IErMin= 2 ErrMin= 2.35D-07
ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 1.84D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.268D-01 0.103D+01
Coeff: -0.268D-01 0.103D+01
Gap= 0.177 Goal= None Shift= 0.000
Gap= 0.177 Goal= None Shift= 0.000
RMSDP=1.31D-08 MaxDP=2.73D-07 DE=-9.24D-11 OVMax= 1.53D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.946708686035203 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.49D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.946708686035582 IErMin= 2 ErrMin= 2.35D-07
ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 2.44D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.138D-01 0.508D+00 0.506D+00
Coeff: -0.138D-01 0.508D+00 0.506D+00
Gap= 0.177 Goal= None Shift= 0.000
Gap= 0.177 Goal= None Shift= 0.000
RMSDP=1.08D-08 MaxDP=2.37D-07 DE= 3.79D-13 OVMax= 1.38D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.946708686036012 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.03D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.946708686036012 IErMin= 4 ErrMin= 1.03D-07
ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-13 BMatP= 1.14D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.760D-03-0.418D-01 0.290D+00 0.751D+00
Coeff: 0.760D-03-0.418D-01 0.290D+00 0.751D+00
Gap= 0.177 Goal= None Shift= 0.000
Gap= 0.177 Goal= None Shift= 0.000
RMSDP=3.23D-09 MaxDP=7.04D-08 DE=-8.08D-13 OVMax= 4.04D-07
SCF Done: E(UBHandHLYP) = -0.946708686036 A.U. after 6 cycles
NFock= 6 Conv=0.32D-08 -V/T= 2.3051
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.254002248227D-01 PE=-2.240577114597D+00 EE= 3.383911565253D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:42:40 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 0.12388295D+02
**** Warning!!: The largest beta MO coefficient is 0.12388295D+02
Leave Link 801 at Mon Jan 11 09:42:40 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -3.053031723995813
Root 2 : 4.657828486661720
Root 3 : 10.578131356581160
Root 4 : 11.202597875874850
Root 5 : 12.216636781274470
Root 6 : 12.613701326943370
Root 7 : 13.206963733311530
Root 8 : 13.754298911899550
Root 9 : 13.754298912474780
Root 10 : 15.728015541058550
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001340475052301
Root 4 not converged, maximum delta is 0.002153479875785
Root 5 not converged, maximum delta is 0.001896064597973
Root 6 not converged, maximum delta is 0.001188522838638
Root 7 not converged, maximum delta is 0.003161334086022
Root 8 not converged, maximum delta is 0.140051916746847
Root 9 not converged, maximum delta is 0.140051859923957
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.053087169935492 Change is -0.000055445939678
Root 2 : 4.657797147846832 Change is -0.000031338814888
Root 3 : 10.577595513554050 Change is -0.000535843027110
Root 4 : 11.202189240119010 Change is -0.000408635755844
Root 5 : 12.215885420823430 Change is -0.000751360451039
Root 6 : 12.613394737016700 Change is -0.000306589926666
Root 7 : 13.204983382757570 Change is -0.001980350553964
Root 8 : 13.754191155485800 Change is -0.000107756413752
Root 9 : 13.754191155539860 Change is -0.000107756934923
Root 10 : 15.727956552967660 Change is -0.000058988090890
Iteration 3 Dimension 54 NMult 40 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 0.403068280362103
Root 9 not converged, maximum delta is 0.403068300915476
No map to state 10
Excitation Energies [eV] at current iteration:
Root 1 : -3.053080673038911 Change is 0.000006496896580
Root 2 : 4.657797144730859 Change is -0.000000003115974
Root 3 : 10.577594837503150 Change is -0.000000676050897
Root 4 : 11.202188214581440 Change is -0.000001025537567
Root 5 : 12.215870677367160 Change is -0.000014743456265
Root 6 : 12.613394225621070 Change is -0.000000511395633
Root 7 : 13.204980500747570 Change is -0.000002882009992
Root 8 : 13.754190973459370 Change is -0.000000182026430
Root 9 : 13.754190973465900 Change is -0.000000182073964
Root 10 : 15.631680440514200
Iteration 4 Dimension 56 NMult 54 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 0.170220245504472
Root 9 not converged, maximum delta is 0.170220248084274
Root 10 not converged, maximum delta is 0.008193516683092
Excitation Energies [eV] at current iteration:
Root 1 : -3.053080673038534 Change is 0.000000000000377
Root 2 : 4.657797144730947 Change is 0.000000000000088
Root 3 : 10.577594837503220 Change is 0.000000000000069
Root 4 : 11.202188214581440 Change is 0.000000000000000
Root 5 : 12.215870508955810 Change is -0.000000168411355
Root 6 : 12.613394225621050 Change is -0.000000000000020
Root 7 : 13.204980500747640 Change is 0.000000000000068
Root 8 : 13.754190973461680 Change is 0.000000000002311
Root 9 : 13.754190973465630 Change is -0.000000000000269
Root 10 : 15.620717222582800 Change is -0.010963217931393
Iteration 5 Dimension 58 NMult 56 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 0.313985011206471
Root 9 not converged, maximum delta is 0.313985016130970
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.053080673038669 Change is -0.000000000000135
Root 2 : 4.657797144730612 Change is -0.000000000000335
Root 3 : 10.577594837503110 Change is -0.000000000000116
Root 4 : 11.202188214581450 Change is 0.000000000000006
Root 5 : 12.215870503852580 Change is -0.000000005103232
Root 6 : 12.613394225621070 Change is 0.000000000000020
Root 7 : 13.204980500747620 Change is -0.000000000000018
Root 8 : 13.754190973458390 Change is -0.000000000003287
Root 9 : 13.754190973468860 Change is 0.000000000003227
Root 10 : 15.620702976867690 Change is -0.000014245715120
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= 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= 1.238 Y2= 0.238 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= 1.009 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= 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= 1.019 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= 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= 1.001 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= 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0277 4.1115 0.4692
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.3498 0.1224 0.0378
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.3390 0.1149 0.4477
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1317 0.0173 0.0249
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.4736 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 -0.9180 -0.9180 -0.6697 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.5722 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 -0.0450 -0.0450 2.5942 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6875 0.6875 0.4583
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0461 0.0461 0.0307
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.0531 eV -406.10 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.72490
1A -> 4A -0.10072
1B -> 2B 0.72490
1B -> 4B 0.10072
1A <- 2A 0.18609
1B <- 2B -0.18609
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.05890734115
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 4.6578 eV 266.19 nm f=0.4692 <S**2>=0.000
1A -> 2A 0.78400
1B -> 2B 0.78400
1A <- 2A -0.34078
1B <- 2B -0.34078
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.5776 eV 117.21 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70524
1B -> 3B 0.70524
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.2022 eV 110.68 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.11369
1A -> 4A 0.69902
1B -> 2B 0.11369
1B -> 4B -0.69902
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.2159 eV 101.49 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70682
1B -> 3B 0.70682
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6134 eV 98.30 nm f=0.0378 <S**2>=0.000
1A -> 2A 0.10019
1A -> 4A 0.70663
1B -> 2B 0.10019
1B -> 4B 0.70663
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.2050 eV 93.89 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70594
1B -> 5B -0.70594
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.7542 eV 90.14 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.68541
1A -> 7A 0.17429
1B -> 6B -0.69359
1B -> 7B -0.13818
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.7542 eV 90.14 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.17429
1A -> 7A -0.68541
1B -> 6B -0.13818
1B -> 7B 0.69359
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.6207 eV 79.37 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70668
1B -> 5B 0.70668
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(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=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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 Mon Jan 11 09:42:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:42:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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=-0.942348514521740
DIIS: error= 7.79D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.942348514521740 IErMin= 1 ErrMin= 7.79D-04
ErrMax= 7.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.52D-05
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.79D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.603 Goal= None Shift= 0.000
Gap= 1.603 Goal= None Shift= 0.000
RMSDP=4.87D-05 MaxDP=1.14D-03 OVMax= 2.32D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.942356051020681 Delta-E= -0.000007536499 Rises=F Damp=F
DIIS: error= 1.98D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.942356051020681 IErMin= 2 ErrMin= 1.98D-05
ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 1.52D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.277D-01 0.103D+01
Coeff: -0.277D-01 0.103D+01
Gap= 0.171 Goal= None Shift= 0.000
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=5.49D-06 MaxDP=1.15D-04 DE=-7.54D-06 OVMax= 1.39D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.942356386024583 Delta-E= -0.000000335004 Rises=F Damp=F
DIIS: error= 9.76D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.942356386024583 IErMin= 1 ErrMin= 9.76D-06
ErrMax= 9.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 2.34D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.171 Goal= None Shift= 0.000
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=5.49D-06 MaxDP=1.15D-04 DE=-3.35D-07 OVMax= 4.84D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.942356386166695 Delta-E= -0.000000000142 Rises=F Damp=F
DIIS: error= 2.52D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.942356386166695 IErMin= 2 ErrMin= 2.52D-07
ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 2.34D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.301D-01 0.103D+01
Coeff: -0.301D-01 0.103D+01
Gap= 0.171 Goal= None Shift= 0.000
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=2.93D-08 MaxDP=7.35D-07 DE=-1.42D-10 OVMax= 4.90D-07
Cycle 5 Pass 1 IDiag 1:
E=-0.942356386167351 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.41D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.942356386167351 IErMin= 3 ErrMin= 1.41D-08
ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-15 BMatP= 3.42D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.153D-02-0.774D-01 0.108D+01
Coeff: 0.153D-02-0.774D-01 0.108D+01
Gap= 0.171 Goal= None Shift= 0.000
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=2.76D-09 MaxDP=6.48D-08 DE=-6.56D-13 OVMax= 4.57D-08
SCF Done: E(UBHandHLYP) = -0.942356386167 A.U. after 5 cycles
NFock= 5 Conv=0.28D-08 -V/T= 2.2977
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.261753480268D-01 PE=-2.227833527702D+00 EE= 3.341200026183D-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 0.12366711D+02
**** Warning!!: The largest beta MO coefficient is 0.12366711D+02
Leave Link 801 at Mon Jan 11 09:42:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -3.002181298599391
Root 2 : 4.518452836829793
Root 3 : 10.531865475012760
Root 4 : 11.143281851375880
Root 5 : 12.177380175417100
Root 6 : 12.545221682036410
Root 7 : 13.048200163071760
Root 8 : 13.785921526238630
Root 9 : 13.785921526465760
Root 10 : 15.443586294892600
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001070744689311
Root 4 not converged, maximum delta is 0.002060979625098
Root 5 not converged, maximum delta is 0.001698124343831
Root 6 not converged, maximum delta is 0.001132933438079
Root 7 not converged, maximum delta is 0.003072014176762
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.259120439386262
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.259120538929760
Root 10 not converged, maximum delta is 0.003679566030506
Excitation Energies [eV] at current iteration:
Root 1 : -3.002236912528644 Change is -0.000055613929253
Root 2 : 4.518425014543963 Change is -0.000027822285830
Root 3 : 10.531449134527250 Change is -0.000416340485512
Root 4 : 11.142909920728850 Change is -0.000371930647029
Root 5 : 12.176824047725150 Change is -0.000556127691951
Root 6 : 12.544956767680280 Change is -0.000264914356128
Root 7 : 13.046261109628790 Change is -0.001939053442968
Root 8 : 13.785815150432300 Change is -0.000106376033462
Root 9 : 13.785815150505680 Change is -0.000106375732953
Root 10 : 15.441598220241630 Change is -0.001988074650967
Iteration 3 Dimension 55 NMult 40 NNew 15
CISAX will form 15 AO SS matrices at one time.
NMat= 15 NSing= 15 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.014986402194416
Root 9 not converged, maximum delta is 0.014986441922190
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.002230000473828 Change is 0.000006912054816
Root 2 : 4.518425011251023 Change is -0.000000003292940
Root 3 : 10.531448627256040 Change is -0.000000507271212
Root 4 : 11.142908750992290 Change is -0.000001169736559
Root 5 : 12.176823800412100 Change is -0.000000247313048
Root 6 : 12.544956441759640 Change is -0.000000325920637
Root 7 : 13.046257912803070 Change is -0.000003196825715
Root 8 : 13.785814936154910 Change is -0.000000214277388
Root 9 : 13.785814936370910 Change is -0.000000214134775
Root 10 : 15.441596947637640 Change is -0.000001272603993
Iteration 4 Dimension 57 NMult 55 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 0.193476524449814
Root 9 not converged, maximum delta is 0.193476498145350
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.002230000474225 Change is -0.000000000000397
Root 2 : 4.518425011250841 Change is -0.000000000000182
Root 3 : 10.531448627256020 Change is -0.000000000000023
Root 4 : 11.142908750992320 Change is 0.000000000000029
Root 5 : 12.176823800412090 Change is -0.000000000000014
Root 6 : 12.544956441759530 Change is -0.000000000000112
Root 7 : 13.046257912803060 Change is -0.000000000000012
Root 8 : 13.785814921306050 Change is -0.000000014848854
Root 9 : 13.785814921309020 Change is -0.000000015061888
Root 10 : 15.441596947637670 Change is 0.000000000000027
Iteration 5 Dimension 59 NMult 57 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 0.286442527336526
Root 9 not converged, maximum delta is 0.286442523517090
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.002230000473855 Change is 0.000000000000370
Root 2 : 4.518425011250877 Change is 0.000000000000036
Root 3 : 10.531448627256040 Change is 0.000000000000023
Root 4 : 11.142908750992340 Change is 0.000000000000015
Root 5 : 12.176823800412040 Change is -0.000000000000054
Root 6 : 12.544956441759610 Change is 0.000000000000080
Root 7 : 13.046257912803060 Change is 0.000000000000000
Root 8 : 13.785814921122080 Change is -0.000000000183974
Root 9 : 13.785814921133420 Change is -0.000000000175597
Root 10 : 15.441596947637630 Change is -0.000000000000039
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.086 Y2= 0.086 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= 1.256 Y2= 0.256 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= 1.009 Y2= 0.009 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=-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= 1.019 Y2= 0.019 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= 1.001 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= 9 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= 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= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0338 4.1365 0.4579
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.3700 0.1369 0.0421
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.3294 0.1085 0.4357
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1387 0.0192 0.0278
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.4629 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 -0.9138 -0.9138 -0.6439 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.6160 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 -0.0236 -0.0236 2.6334 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6700 0.6700 0.4466
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0513 0.0513 0.0342
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -3.0022 eV -412.97 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.72972
1B -> 2B 0.72972
1A <- 2A 0.20291
1B <- 2B -0.20291
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.05268631337
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 4.5184 eV 274.40 nm f=0.4579 <S**2>=0.000
1A -> 2A 0.78986
1B -> 2B 0.78986
1A <- 2A -0.35381
1B <- 2B -0.35381
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.5314 eV 117.73 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70451
1B -> 3B 0.70451
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.1429 eV 111.27 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.11218
1A -> 4A 0.69936
1B -> 2B 0.11218
1B -> 4B -0.69936
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.1768 eV 101.82 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70678
1B -> 3B 0.70678
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5450 eV 98.83 nm f=0.0421 <S**2>=0.000
1A -> 4A 0.70674
1B -> 4B 0.70674
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.0463 eV 95.03 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70536
1B -> 5B -0.70536
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.7858 eV 89.94 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.37690
1A -> 7A 0.59841
1B -> 6B -0.59841
1B -> 7B 0.37691
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.7858 eV 89.94 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.59841
1A -> 7A -0.37690
1B -> 6B 0.37691
1B -> 7B 0.59841
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.4416 eV 80.29 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70666
1B -> 5B 0.70666
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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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=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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 Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
Leave Link 401 at Mon Jan 11 09:43:00 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=-0.938191018549676
DIIS: error= 7.26D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.938191018549676 IErMin= 1 ErrMin= 7.26D-04
ErrMax= 7.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.33D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.26D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.568 Goal= None Shift= 0.000
Gap= 1.568 Goal= None Shift= 0.000
RMSDP=4.74D-05 MaxDP=1.11D-03 OVMax= 2.20D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.938197770361233 Delta-E= -0.000006751812 Rises=F Damp=F
DIIS: error= 1.91D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.938197770361233 IErMin= 2 ErrMin= 1.91D-05
ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-08 BMatP= 1.33D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D-01 0.103D+01
Coeff: -0.276D-01 0.103D+01
Gap= 0.165 Goal= None Shift= 0.000
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=5.35D-06 MaxDP=1.14D-04 DE=-6.75D-06 OVMax= 1.32D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.938199243693126 Delta-E= -0.000001473332 Rises=F Damp=F
DIIS: error= 1.35D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.938199243693126 IErMin= 1 ErrMin= 1.35D-05
ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-09 BMatP= 4.57D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.165 Goal= None Shift= 0.000
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=5.35D-06 MaxDP=1.14D-04 DE=-1.47D-06 OVMax= 7.64D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.938199244003954 Delta-E= -0.000000000311 Rises=F Damp=F
DIIS: error= 3.15D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.938199244003954 IErMin= 2 ErrMin= 3.15D-07
ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-12 BMatP= 4.57D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.280D-01 0.103D+01
Coeff: -0.280D-01 0.103D+01
Gap= 0.165 Goal= None Shift= 0.000
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=5.75D-08 MaxDP=1.49D-06 DE=-3.11D-10 OVMax= 8.26D-07
Cycle 5 Pass 1 IDiag 1:
E=-0.938199244005455 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.87D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.938199244005455 IErMin= 3 ErrMin= 3.87D-08
ErrMax= 3.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-14 BMatP= 6.18D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.119D-02-0.680D-01 0.107D+01
Coeff: 0.119D-02-0.680D-01 0.107D+01
Gap= 0.165 Goal= None Shift= 0.000
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=6.30D-09 MaxDP=2.05D-07 DE=-1.50D-12 OVMax= 4.91D-07
SCF Done: E(UBHandHLYP) = -0.938199244005 A.U. after 5 cycles
NFock= 5 Conv=0.63D-08 -V/T= 2.2902
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.271623453187D-01 PE=-2.215863164565D+00 EE= 3.300110716621D-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 0.12386507D+02
**** Warning!!: The largest beta MO coefficient is 0.12386507D+02
Leave Link 801 at Mon Jan 11 09:43:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.948975576961100
Root 2 : 4.383761134766147
Root 3 : 10.481460816091550
Root 4 : 11.087905330339050
Root 5 : 12.138198953926530
Root 6 : 12.482062034686440
Root 7 : 12.906782967593780
Root 8 : 13.819450453215130
Root 9 : 13.819450453243540
Root 10 : 15.274113651980490
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001943295051813
Root 5 not converged, maximum delta is 0.001460002856221
Root 6 has converged.
Root 7 not converged, maximum delta is 0.002874095297174
Root 8 not converged, maximum delta is 0.085557866255018
Root 9 not converged, maximum delta is 0.085557866029806
Root 10 not converged, maximum delta is 0.003535389222220
Excitation Energies [eV] at current iteration:
Root 1 : -2.949031902475310 Change is -0.000056325514210
Root 2 : 4.383736197997477 Change is -0.000024936768670
Root 3 : 10.481108085551570 Change is -0.000352730539982
Root 4 : 11.087572958850540 Change is -0.000332371488506
Root 5 : 12.137750668196610 Change is -0.000448285729919
Root 6 : 12.481836486163520 Change is -0.000225548522923
Root 7 : 12.904940019920250 Change is -0.001842947673539
Root 8 : 13.819354832181150 Change is -0.000095621033976
Root 9 : 13.819354832189980 Change is -0.000095621053559
Root 10 : 15.272214131740630 Change is -0.001899520239857
Iteration 3 Dimension 52 NMult 40 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 0.252413014615120
Root 9 not converged, maximum delta is 0.252413014405834
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.949024769744453 Change is 0.000007132730857
Root 2 : 4.383736197995152 Change is -0.000000000002325
Root 3 : 10.481107838661540 Change is -0.000000246890034
Root 4 : 11.087571671998900 Change is -0.000001286851645
Root 5 : 12.137750483646950 Change is -0.000000184549653
Root 6 : 12.481836486033610 Change is -0.000000000129905
Root 7 : 12.904937834586270 Change is -0.000002185333975
Root 8 : 13.819354572264540 Change is -0.000000259916612
Root 9 : 13.819354572274870 Change is -0.000000259915111
Root 10 : 15.272213169615270 Change is -0.000000962125355
Iteration 4 Dimension 54 NMult 52 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 0.198437487262027
Root 9 not converged, maximum delta is 0.198437488690239
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.949024769744300 Change is 0.000000000000153
Root 2 : 4.383736197996146 Change is 0.000000000000994
Root 3 : 10.481107838661520 Change is -0.000000000000017
Root 4 : 11.087571671998940 Change is 0.000000000000038
Root 5 : 12.137750483647350 Change is 0.000000000000399
Root 6 : 12.481836486033630 Change is 0.000000000000020
Root 7 : 12.904937834586290 Change is 0.000000000000020
Root 8 : 13.819354572172350 Change is -0.000000000092185
Root 9 : 13.819354572179940 Change is -0.000000000094931
Root 10 : 15.272213169615660 Change is 0.000000000000387
Iteration 5 Dimension 56 NMult 54 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 0.007130000852186
Root 9 not converged, maximum delta is 0.007129999876889
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.949024769744397 Change is -0.000000000000097
Root 2 : 4.383736197995977 Change is -0.000000000000168
Root 3 : 10.481107838661520 Change is 0.000000000000000
Root 4 : 11.087571671998970 Change is 0.000000000000036
Root 5 : 12.137750483647420 Change is 0.000000000000062
Root 6 : 12.481836486033620 Change is -0.000000000000014
Root 7 : 12.904937834586230 Change is -0.000000000000057
Root 8 : 13.819354572128790 Change is -0.000000000043564
Root 9 : 13.819354572136460 Change is -0.000000000043479
Root 10 : 15.272213169615640 Change is -0.000000000000015
Convergence on energies, max DE= 4.36D-11.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.099 Y2= 0.099 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= 1.275 Y2= 0.275 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.002 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= 1.010 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=-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= 1.019 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= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.001 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= 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= 2.000 S2= 2.000
ExtSpn: IState= 10 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0392 4.1583 0.4466
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.3891 0.1514 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
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 -0.3199 0.1024 0.4236
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1453 0.0211 0.0307
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.4510 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 -0.9086 -0.9086 -0.6149 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.6588 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 -0.0021 -0.0021 2.6750 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6524 0.6524 0.4349
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0565 0.0565 0.0377
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.9490 eV -420.42 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.73478
1B -> 2B 0.73478
1A <- 2A 0.21944
1B <- 2B -0.21944
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.04657391487
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 4.3837 eV 282.83 nm f=0.4466 <S**2>=0.000
1A -> 2A 0.79593
1B -> 2B 0.79593
1A <- 2A -0.36697
1B <- 2B -0.36697
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.4811 eV 118.29 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70352
1B -> 3B 0.70352
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.0876 eV 111.82 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.11079
1A -> 4A -0.69969
1B -> 2B 0.11079
1B -> 4B 0.69969
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.1378 eV 102.15 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 6: 1.000-?Sym 12.4818 eV 99.33 nm f=0.0463 <S**2>=0.000
1A -> 4A -0.70684
1B -> 4B -0.70684
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.9049 eV 96.07 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70451
1B -> 5B -0.70451
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8194 eV 89.72 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.33245
1A -> 7A 0.62419
1B -> 6B -0.70669
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.8194 eV 89.72 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.62419
1A -> 7A -0.33245
1B -> 7B 0.70669
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.2722 eV 81.18 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70663
1B -> 5B 0.70663
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 39 4.629829
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.450000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.450000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 167.0820826 167.0820826
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2159906974 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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 Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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=-0.934220484024543
DIIS: error= 6.75D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.934220484024543 IErMin= 1 ErrMin= 6.75D-04
ErrMax= 6.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.17D-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= 1.535 Goal= None Shift= 0.000
Gap= 1.535 Goal= None Shift= 0.000
RMSDP=4.62D-05 MaxDP=1.09D-03 OVMax= 2.10D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.934226535233465 Delta-E= -0.000006051209 Rises=F Damp=F
DIIS: error= 1.85D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.934226535233465 IErMin= 2 ErrMin= 1.85D-05
ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 1.17D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D-01 0.103D+01
Coeff: -0.276D-01 0.103D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.160 Goal= None Shift= 0.000
RMSDP=5.22D-06 MaxDP=1.12D-04 DE=-6.05D-06 OVMax= 1.26D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.934229482897413 Delta-E= -0.000002947664 Rises=F Damp=F
DIIS: error= 1.62D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.934229482897413 IErMin= 1 ErrMin= 1.62D-05
ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-09 BMatP= 7.29D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.160 Goal= None Shift= 0.000
RMSDP=5.22D-06 MaxDP=1.12D-04 DE=-2.95D-06 OVMax= 1.18D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.934229483432479 Delta-E= -0.000000000535 Rises=F Damp=F
DIIS: error= 8.36D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.934229483432479 IErMin= 2 ErrMin= 8.36D-07
ErrMax= 8.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 7.29D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.234D-01 0.102D+01
Coeff: -0.234D-01 0.102D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.160 Goal= None Shift= 0.000
RMSDP=1.17D-07 MaxDP=3.86D-06 DE=-5.35D-10 OVMax= 1.05D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.934229483393855 Delta-E= 0.000000000039 Rises=F Damp=F
DIIS: error= 1.82D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.934229483432479 IErMin= 2 ErrMin= 8.36D-07
ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 2.22D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.176D-01 0.673D+00 0.344D+00
Coeff: -0.176D-01 0.673D+00 0.344D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.160 Goal= None Shift= 0.000
RMSDP=5.98D-08 MaxDP=1.33D-06 DE= 3.86D-11 OVMax= 7.60D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.934229483446020 Delta-E= -0.000000000052 Rises=F Damp=F
DIIS: error= 1.20D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.934229483446020 IErMin= 4 ErrMin= 1.20D-07
ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-13 BMatP= 2.22D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.120D-02-0.626D-01 0.384D-01 0.102D+01
Coeff: 0.120D-02-0.626D-01 0.384D-01 0.102D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.160 Goal= None Shift= 0.000
RMSDP=6.31D-09 MaxDP=2.05D-07 DE=-5.22D-11 OVMax= 4.76D-07
SCF Done: E(UBHandHLYP) = -0.934229483446 A.U. after 6 cycles
NFock= 6 Conv=0.63D-08 -V/T= 2.2827
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.283363888496D-01 PE=-2.204614665695D+00 EE= 3.260580960158D-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 0.12405490D+02
**** Warning!!: The largest beta MO coefficient is 0.12405490D+02
Leave Link 801 at Mon Jan 11 09:43:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.893916271968420
Root 2 : 4.253577263049318
Root 3 : 10.426748676543980
Root 4 : 11.036246526673290
Root 5 : 12.099025614256010
Root 6 : 12.423916494640070
Root 7 : 12.783358825429520
Root 8 : 13.854387532523520
Root 9 : 13.854387532534300
Root 10 : 15.115559396564950
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001820101629219
Root 5 not converged, maximum delta is 0.001183766144732
Root 6 has converged.
Root 7 not converged, maximum delta is 0.002623288302718
Root 8 not converged, maximum delta is 0.198478441141274
Root 9 not converged, maximum delta is 0.198478441151834
Root 10 not converged, maximum delta is 0.003270114247403
Excitation Energies [eV] at current iteration:
Root 1 : -2.893969604493253 Change is -0.000053332524833
Root 2 : 4.253509550759901 Change is -0.000067712289417
Root 3 : 10.426477571384350 Change is -0.000271105159625
Root 4 : 11.035973985840410 Change is -0.000272540832879
Root 5 : 12.098688666075520 Change is -0.000336948180487
Root 6 : 12.423707950911510 Change is -0.000208543728557
Root 7 : 12.781786156590520 Change is -0.001572668839004
Root 8 : 13.854297052163300 Change is -0.000090480360220
Root 9 : 13.854297052171390 Change is -0.000090480362918
Root 10 : 15.113852195661680 Change is -0.001707200903273
Iteration 3 Dimension 52 NMult 40 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 0.436010900131234
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.436010900188384
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.893965725327986 Change is 0.000003879165266
Root 2 : 4.253509550760210 Change is 0.000000000000309
Root 3 : 10.426477449616500 Change is -0.000000121767856
Root 4 : 11.035973174641440 Change is -0.000000811198971
Root 5 : 12.098688486115990 Change is -0.000000179959526
Root 6 : 12.423707950911460 Change is -0.000000000000045
Root 7 : 12.781784633151060 Change is -0.000001523439453
Root 8 : 13.854296786832210 Change is -0.000000265339180
Root 9 : 13.854296786836360 Change is -0.000000265326939
Root 10 : 15.113851381946120 Change is -0.000000813715557
Iteration 4 Dimension 54 NMult 52 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 0.096015560528613
Root 9 not converged, maximum delta is 0.096015560521360
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.893965725327717 Change is 0.000000000000270
Root 2 : 4.253509550760016 Change is -0.000000000000193
Root 3 : 10.426477449616500 Change is 0.000000000000000
Root 4 : 11.035973174641450 Change is 0.000000000000014
Root 5 : 12.098688486115460 Change is -0.000000000000536
Root 6 : 12.423707950911470 Change is 0.000000000000006
Root 7 : 12.781784633151020 Change is -0.000000000000045
Root 8 : 13.854296759800260 Change is -0.000000027031950
Root 9 : 13.854296759802400 Change is -0.000000027033956
Root 10 : 15.113851381945700 Change is -0.000000000000420
Iteration 5 Dimension 56 NMult 54 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 0.481665532647323
Root 9 not converged, maximum delta is 0.481665532647259
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.893965725328044 Change is -0.000000000000327
Root 2 : 4.253509550760095 Change is 0.000000000000078
Root 3 : 10.426477449616550 Change is 0.000000000000056
Root 4 : 11.035973174641440 Change is -0.000000000000014
Root 5 : 12.098688486115460 Change is 0.000000000000008
Root 6 : 12.423707950911440 Change is -0.000000000000027
Root 7 : 12.781784633151040 Change is 0.000000000000020
Root 8 : 13.854296759661480 Change is -0.000000000138779
Root 9 : 13.854296759672310 Change is -0.000000000130090
Root 10 : 15.113851381945680 Change is -0.000000000000021
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.114 Y2= 0.114 X2-Y2-1= 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= 1.295 Y2= 0.295 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= 1.010 Y2= 0.010 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=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.019 Y2= 0.019 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= 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= 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= 1.001 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= 10 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0438 4.1771 0.4353
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.4072 0.1658 0.0505
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.3106 0.0965 0.4115
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1513 0.0229 0.0334
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.4381 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 -0.9025 -0.9025 -0.5816 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.7004 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 0.0196 0.0196 2.7192 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6348 0.6348 0.4232
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0616 0.0616 0.0411
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.8940 eV -428.42 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.74008
1B -> 2B 0.74008
1A <- 2A 0.23572
1B <- 2B -0.23572
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.04058077157
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 4.2535 eV 291.49 nm f=0.4353 <S**2>=0.000
1A -> 2A 0.80223
1B -> 2B 0.80223
1A <- 2A -0.38024
1B <- 2B -0.38024
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.4265 eV 118.91 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70228
1B -> 3B 0.70228
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.0360 eV 112.35 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10952
1A -> 4A 0.69999
1B -> 2B 0.10952
1B -> 4B -0.69999
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.0987 eV 102.48 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 6: 1.000-?Sym 12.4237 eV 99.80 nm f=0.0505 <S**2>=0.000
1A -> 4A 0.70693
1B -> 4B 0.70693
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.7818 eV 97.00 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70339
1B -> 5B -0.70339
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8543 eV 89.49 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.60105
1A -> 7A -0.37264
1B -> 6B 0.27545
1B -> 7B -0.65135
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.8543 eV 89.49 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.37264
1A -> 7A -0.60105
1B -> 6B 0.65135
1B -> 7B 0.27545
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.1139 eV 82.03 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70659
1B -> 5B 0.70659
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:43:18 2021, MaxMem= 33554432 cpu: 6.7
(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=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:43:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Mon Jan 11 09:43:19 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:43:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:43:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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=-0.930429740972936
DIIS: error= 6.27D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.930429740972936 IErMin= 1 ErrMin= 6.27D-04
ErrMax= 6.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.03D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.504 Goal= None Shift= 0.000
Gap= 1.504 Goal= None Shift= 0.000
RMSDP=4.51D-05 MaxDP=1.06D-03 OVMax= 2.00D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.930435162687797 Delta-E= -0.000005421715 Rises=F Damp=F
DIIS: error= 1.78D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.930435162687797 IErMin= 2 ErrMin= 1.78D-05
ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 1.03D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D-01 0.103D+01
Coeff: -0.276D-01 0.103D+01
Gap= 0.155 Goal= None Shift= 0.000
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=5.08D-06 MaxDP=1.10D-04 DE=-5.42D-06 OVMax= 1.21D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.930439461005361 Delta-E= -0.000004298318 Rises=F Damp=F
DIIS: error= 1.44D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.930439461005361 IErMin= 1 ErrMin= 1.44D-05
ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-09 BMatP= 7.48D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.155 Goal= None Shift= 0.000
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=5.08D-06 MaxDP=1.10D-04 DE=-4.30D-06 OVMax= 1.39D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.930439461736819 Delta-E= -0.000000000731 Rises=F Damp=F
DIIS: error= 6.63D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.930439461736819 IErMin= 2 ErrMin= 6.63D-07
ErrMax= 6.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 7.48D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.281D-01 0.103D+01
Coeff: -0.281D-01 0.103D+01
Gap= 0.155 Goal= None Shift= 0.000
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=1.13D-07 MaxDP=2.79D-06 DE=-7.31D-10 OVMax= 1.43D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.930439461741067 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 3.31D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.930439461741067 IErMin= 3 ErrMin= 3.31D-08
ErrMax= 3.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-14 BMatP= 1.19D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.179D-02-0.909D-01 0.109D+01
Coeff: 0.179D-02-0.909D-01 0.109D+01
Gap= 0.155 Goal= None Shift= 0.000
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=9.36D-09 MaxDP=2.28D-07 DE=-4.25D-12 OVMax= 1.38D-07
SCF Done: E(UBHandHLYP) = -0.930439461741 A.U. after 5 cycles
NFock= 5 Conv=0.94D-08 -V/T= 2.2751
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.296746670525D-01 PE=-2.194040120303D+00 EE= 3.222551080737D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:43:20 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 0.12417323D+02
**** Warning!!: The largest beta MO coefficient is 0.12417323D+02
Leave Link 801 at Mon Jan 11 09:43:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.837431668294752
Root 2 : 4.127599571075357
Root 3 : 10.367745429280080
Root 4 : 10.988139176983170
Root 5 : 12.059699102611870
Root 6 : 12.370485538297700
Root 7 : 12.678904622278170
Root 8 : 13.890251001476750
Root 9 : 13.890251001487510
Root 10 : 14.969615395322910
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001649755712548
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001047278667332
Root 7 not converged, maximum delta is 0.002364240727986
Root 8 not converged, maximum delta is 0.240970042258857
Root 9 not converged, maximum delta is 0.240970042258294
Root 10 not converged, maximum delta is 0.002875756370157
Excitation Energies [eV] at current iteration:
Root 1 : -2.837483786220905 Change is -0.000052117926153
Root 2 : 4.127536700687656 Change is -0.000062870387701
Root 3 : 10.367535940505210 Change is -0.000209488774867
Root 4 : 10.987903468011150 Change is -0.000235708972021
Root 5 : 12.059504181407510 Change is -0.000194921204364
Root 6 : 12.370245775505400 Change is -0.000239762792302
Root 7 : 12.677629504251060 Change is -0.001275118027110
Root 8 : 13.890154231611200 Change is -0.000096769865544
Root 9 : 13.890154231619680 Change is -0.000096769867828
Root 10 : 14.968159433107310 Change is -0.001455962215599
Iteration 3 Dimension 52 NMult 40 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 0.277262133331673
Root 9 not converged, maximum delta is 0.277262133332624
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.837480627160240 Change is 0.000003159060666
Root 2 : 4.127536698071041 Change is -0.000000002616615
Root 3 : 10.367535916606780 Change is -0.000000023898430
Root 4 : 10.987902732198640 Change is -0.000000735812510
Root 5 : 12.059504098566000 Change is -0.000000082841506
Root 6 : 12.370245477995660 Change is -0.000000297509745
Root 7 : 12.677628671019280 Change is -0.000000833231780
Root 8 : 13.890153953601230 Change is -0.000000278009976
Root 9 : 13.890153953612070 Change is -0.000000278007607
Root 10 : 14.968158388072210 Change is -0.000001045035100
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.130 Y2= 0.130 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= 1.316 Y2= 0.316 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=-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= 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= 1.020 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= 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= 1.001 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= 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= 2.000 S2= 2.000
ExtSpn: IState= 10 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0477 4.1930 0.4240
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.4243 0.1800 0.0546
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.3014 0.0909 0.3994
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1568 0.0246 0.0361
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.4241 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 -0.8954 -0.8954 -0.5431 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.7408 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 0.0418 0.0418 2.7664 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6172 0.6172 0.4115
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0665 0.0665 0.0444
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.8375 eV -436.95 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.74560
1B -> 2B 0.74560
1A <- 2A 0.25178
1B <- 2B -0.25178
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.03471496062
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 4.1275 eV 300.38 nm f=0.4240 <S**2>=0.000
1A -> 2A 0.80874
1B -> 2B 0.80874
1A <- 2A -0.39364
1B <- 2B -0.39364
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.3675 eV 119.59 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70086
1B -> 3B 0.70086
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.9879 eV 112.84 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10835
1A -> 4A 0.70028
1B -> 2B 0.10835
1B -> 4B -0.70028
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.0595 eV 102.81 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70663
1B -> 3B 0.70663
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.3702 eV 100.23 nm f=0.0546 <S**2>=0.000
1A -> 4A 0.70702
1B -> 4B 0.70702
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.6776 eV 97.80 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 13.8902 eV 89.26 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.30247
1A -> 7A 0.63924
1B -> 6B -0.67906
1B -> 7B 0.19746
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.8902 eV 89.26 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.63924
1A -> 7A 0.30247
1B -> 6B 0.19746
1B -> 7B 0.67906
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.9682 eV 82.83 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70652
1B -> 5B 0.70652
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 5.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 41 4.818802
Leave Link 108 at Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.550000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.550000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 154.2345560 154.2345560
Leave Link 202 at Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2075204740 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:43:26 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 Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:43:27 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=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=-0.926811876356035
DIIS: error= 5.80D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.926811876356035 IErMin= 1 ErrMin= 5.80D-04
ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-06 BMatP= 9.08D-06
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.475 Goal= None Shift= 0.000
Gap= 1.475 Goal= None Shift= 0.000
RMSDP=4.40D-05 MaxDP=1.03D-03 OVMax= 1.90D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.926816728944833 Delta-E= -0.000004852589 Rises=F Damp=F
DIIS: error= 1.74D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.926816728944833 IErMin= 2 ErrMin= 1.74D-05
ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 9.08D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D-01 0.103D+01
Coeff: -0.276D-01 0.103D+01
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=4.95D-06 MaxDP=1.08D-04 DE=-4.85D-06 OVMax= 1.15D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.926821736546606 Delta-E= -0.000005007602 Rises=F Damp=F
DIIS: error= 1.50D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.926821736546606 IErMin= 1 ErrMin= 1.50D-05
ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-09 BMatP= 6.29D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=4.95D-06 MaxDP=1.08D-04 DE=-5.01D-06 OVMax= 1.80D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.926821737579463 Delta-E= -0.000000001033 Rises=F Damp=F
DIIS: error= 8.25D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.926821737579463 IErMin= 2 ErrMin= 8.25D-07
ErrMax= 8.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 6.29D-09
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= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=1.54D-07 MaxDP=3.57D-06 DE=-1.03D-09 OVMax= 2.01D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.926821737586216 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 1.42D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.926821737586216 IErMin= 3 ErrMin= 1.42D-07
ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-13 BMatP= 1.82D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.635D-03-0.974D-02 0.101D+01
Coeff: -0.635D-03-0.974D-02 0.101D+01
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=1.75D-08 MaxDP=5.14D-07 DE=-6.75D-12 OVMax= 1.88D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.926821737584785 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 3.36D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.926821737586216 IErMin= 3 ErrMin= 1.42D-07
ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 4.45D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.159D-02-0.602D-01 0.734D+00 0.324D+00
Coeff: 0.159D-02-0.602D-01 0.734D+00 0.324D+00
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=1.04D-08 MaxDP=2.32D-07 DE= 1.43D-12 OVMax= 1.32D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.926821737586573 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 2.11D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.926821737586573 IErMin= 5 ErrMin= 2.11D-09
ErrMax= 2.11D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-16 BMatP= 4.45D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.750D-04 0.339D-02-0.535D-01-0.166D-01 0.107D+01
Coeff: -0.750D-04 0.339D-02-0.535D-01-0.166D-01 0.107D+01
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=1.80D-10 MaxDP=5.31D-09 DE=-1.79D-12 OVMax= 8.93D-09
SCF Done: E(UBHandHLYP) = -0.926821737587 A.U. after 7 cycles
NFock= 7 Conv=0.18D-09 -V/T= 2.2676
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.311563654762D-01 PE=-2.184095019858D+00 EE= 3.185964428381D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:43:28 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 0.12421748D+02
**** Warning!!: The largest beta MO coefficient is 0.12421748D+02
Leave Link 801 at Mon Jan 11 09:43:28 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.779891139189513
Root 2 : 4.005683256803901
Root 3 : 10.304515142493730
Root 4 : 10.943335730165530
Root 5 : 12.020007594549750
Root 6 : 12.321358107767510
Root 7 : 12.594218265005910
Root 8 : 13.926584542071610
Root 9 : 13.926584542084280
Root 10 : 14.838107679476050
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001471455724494
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001035314137779
Root 7 not converged, maximum delta is 0.002016492714422
Root 8 not converged, maximum delta is 0.298053181638479
Root 9 not converged, maximum delta is 0.298053181628934
Root 10 not converged, maximum delta is 0.002545693979432
Excitation Energies [eV] at current iteration:
Root 1 : -2.779940649750118 Change is -0.000049510560605
Root 2 : 4.005621334247070 Change is -0.000061922556831
Root 3 : 10.304376075684460 Change is -0.000139066809267
Root 4 : 10.943128733135840 Change is -0.000206997029687
Root 5 : 12.019873196930560 Change is -0.000134397619187
Root 6 : 12.321108270141760 Change is -0.000249837625747
Root 7 : 12.593178181594220 Change is -0.001040083411689
Root 8 : 13.926471322325360 Change is -0.000113219746252
Root 9 : 13.926471322333810 Change is -0.000113219750473
Root 10 : 14.836941981420950 Change is -0.001165698055105
Iteration 3 Dimension 52 NMult 40 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 0.143679457446665
Root 9 not converged, maximum delta is 0.143679457452590
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.779938153355507 Change is 0.000002496394611
Root 2 : 4.005621331007940 Change is -0.000000003239130
Root 3 : 10.304376013711630 Change is -0.000000061972832
Root 4 : 10.943128100186060 Change is -0.000000632949785
Root 5 : 12.019873159898800 Change is -0.000000037031755
Root 6 : 12.321107908096410 Change is -0.000000362045352
Root 7 : 12.593177445997200 Change is -0.000000735597019
Root 8 : 13.926471031332660 Change is -0.000000290992703
Root 9 : 13.926471031336410 Change is -0.000000290997392
Root 10 : 14.836941382817760 Change is -0.000000598603184
Iteration 4 Dimension 54 NMult 52 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 0.011620367332734
Root 9 not converged, maximum delta is 0.011620367329369
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.779938153355626 Change is -0.000000000000118
Root 2 : 4.005621331007940 Change is 0.000000000000000
Root 3 : 10.304376013711580 Change is -0.000000000000041
Root 4 : 10.943128100185970 Change is -0.000000000000091
Root 5 : 12.019873159896780 Change is -0.000000000002024
Root 6 : 12.321107908096350 Change is -0.000000000000060
Root 7 : 12.593177445997240 Change is 0.000000000000033
Root 8 : 13.926471027632590 Change is -0.000000003700065
Root 9 : 13.926471027636900 Change is -0.000000003699512
Root 10 : 14.836941382817040 Change is -0.000000000000725
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.146 Y2= 0.146 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= 1.337 Y2= 0.337 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=-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= 1.010 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= 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= 1.020 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= 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= 1.001 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= 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0509 4.2060 0.4128
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.4404 0.1939 0.0585
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.2924 0.0855 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 0.1619 0.0262 0.0386
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.4091 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 -0.8874 -0.8874 -0.4985 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.7801 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 0.0646 0.0646 2.8166 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5997 0.5997 0.3998
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0713 0.0713 0.0475
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.7799 eV -446.00 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.75135
1B -> 2B 0.75135
1A <- 2A 0.26767
1B <- 2B -0.26767
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.02898258937
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 4.0056 eV 309.53 nm f=0.4128 <S**2>=0.000
1A -> 2A 0.81548
1B -> 2B 0.81548
1A <- 2A -0.40716
1B <- 2B -0.40716
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.3044 eV 120.32 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69936
1B -> 3B 0.69936
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.9431 eV 113.30 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10728
1A -> 4A 0.70055
1B -> 2B 0.10728
1B -> 4B -0.70055
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.0199 eV 103.15 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70655
1B -> 3B 0.70655
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.3211 eV 100.63 nm f=0.0585 <S**2>=0.000
1A -> 4A 0.70710
1B -> 4B 0.70710
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.5932 eV 98.45 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70063
1B -> 5B -0.70063
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.9265 eV 89.03 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.59126
1A -> 7A -0.38796
1B -> 6B 0.37626
1B -> 7B -0.59878
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.9265 eV 89.03 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.38796
1A -> 7A -0.59126
1B -> 6B 0.59878
1B -> 7B 0.37626
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.8369 eV 83.56 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70644
1B -> 5B 0.70644
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:43:34 2021, MaxMem= 33554432 cpu: 5.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 42 4.913288
Leave Link 108 at Mon Jan 11 09:43:34 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.600000( 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 Mon Jan 11 09:43:34 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2035296956 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:43:34 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.73D-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 Mon Jan 11 09:43:34 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:43:34 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:43:35 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:43:35 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=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=-0.923360058254866
DIIS: error= 5.36D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.923360058254866 IErMin= 1 ErrMin= 5.36D-04
ErrMax= 5.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 7.97D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.36D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.447 Goal= None Shift= 0.000
Gap= 1.447 Goal= None Shift= 0.000
RMSDP=4.30D-05 MaxDP=1.01D-03 OVMax= 1.80D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.923364394549811 Delta-E= -0.000004336295 Rises=F Damp=F
DIIS: error= 1.71D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.923364394549811 IErMin= 2 ErrMin= 1.71D-05
ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 7.97D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D-01 0.103D+01
Coeff: -0.276D-01 0.103D+01
Gap= 0.145 Goal= None Shift= 0.000
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=4.81D-06 MaxDP=1.06D-04 DE=-4.34D-06 OVMax= 1.09D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.923369094220619 Delta-E= -0.000004699671 Rises=F Damp=F
DIIS: error= 1.66D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.923369094220619 IErMin= 1 ErrMin= 1.66D-05
ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-09 BMatP= 8.26D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.145 Goal= None Shift= 0.000
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=4.81D-06 MaxDP=1.06D-04 DE=-4.70D-06 OVMax= 2.35D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.923369095976939 Delta-E= -0.000000001756 Rises=F Damp=F
DIIS: error= 9.87D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.923369095976939 IErMin= 2 ErrMin= 9.87D-07
ErrMax= 9.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 8.26D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.553D-01 0.106D+01
Coeff: -0.553D-01 0.106D+01
Gap= 0.145 Goal= None Shift= 0.000
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=2.08D-07 MaxDP=4.07D-06 DE=-1.76D-09 OVMax= 2.42D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.923369095989435 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 3.68D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.923369095989435 IErMin= 3 ErrMin= 3.68D-08
ErrMax= 3.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-14 BMatP= 3.47D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.329D-02-0.832D-01 0.108D+01
Coeff: 0.329D-02-0.832D-01 0.108D+01
Gap= 0.145 Goal= None Shift= 0.000
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=9.79D-09 MaxDP=1.88D-07 DE=-1.25D-11 OVMax= 1.52D-07
SCF Done: E(UBHandHLYP) = -0.923369095989 A.U. after 5 cycles
NFock= 5 Conv=0.98D-08 -V/T= 2.2601
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.327624829083D-01 PE=-2.174737778344D+00 EE= 3.150765038344D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:43:36 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 0.12419405D+02
**** Warning!!: The largest beta MO coefficient is 0.12419405D+02
Leave Link 801 at Mon Jan 11 09:43:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.721612826418915
Root 2 : 3.887638900220715
Root 3 : 10.237451553617660
Root 4 : 10.901578064547220
Root 5 : 11.979400570893080
Root 6 : 12.276178097565030
Root 7 : 12.529708865298880
Root 8 : 13.962985779480030
Root 9 : 13.962985779493550
Root 10 : 14.722913333389830
Iteration 2 Dimension 40 NMult 20 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
DSYEVD-2 returned Info= 81 IAlg= 4 N= 40 NDim= 40 NE2= 607168 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001301068115653
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001668329882311
Root 8 not converged, maximum delta is 0.019416112149259
Root 9 not converged, maximum delta is 0.019416112149004
Root 10 not converged, maximum delta is 0.002220972067425
Excitation Energies [eV] at current iteration:
Root 1 : -2.721658180802530 Change is -0.000045354383614
Root 2 : 3.887578640314597 Change is -0.000060259906118
Root 3 : 10.237256778045610 Change is -0.000194775572049
Root 4 : 10.901389825526930 Change is -0.000188239020286
Root 5 : 11.979304992737280 Change is -0.000095578155797
Root 6 : 12.275931938858970 Change is -0.000246158706066
Root 7 : 12.528867158669260 Change is -0.000841706629627
Root 8 : 13.962829637939850 Change is -0.000156141540181
Root 9 : 13.962829637953390 Change is -0.000156141540163
Root 10 : 14.722016114962700 Change is -0.000897218427128
Iteration 3 Dimension 50 NMult 40 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 0.491523782652782
Root 9 not converged, maximum delta is 0.491523782653881
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.721656020839604 Change is 0.000002159962926
Root 2 : 3.887578640314513 Change is -0.000000000000085
Root 3 : 10.237256753031620 Change is -0.000000025013985
Root 4 : 10.901389308886330 Change is -0.000000516640601
Root 5 : 11.979304972796500 Change is -0.000000019940787
Root 6 : 12.275931938858920 Change is -0.000000000000047
Root 7 : 12.528866426137720 Change is -0.000000732531532
Root 8 : 13.962829325729970 Change is -0.000000312209874
Root 9 : 13.962829325731710 Change is -0.000000312221678
Root 10 : 14.722015658467150 Change is -0.000000456495548
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.163 Y2= 0.163 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= 1.360 Y2= 0.360 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= 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= 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= 1.020 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= 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= 1.001 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= 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0534 4.2163 0.4016
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.4554 0.2074 0.0624
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.2835 0.0804 0.3752
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1665 0.0277 0.0410
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.3932 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 -0.8785 -0.8785 -0.4474 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.8180 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 0.0878 0.0878 2.8697 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5822 0.5822 0.3882
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0758 0.0758 0.0506
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.7217 eV -455.55 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.75732
1B -> 2B 0.75732
1A <- 2A 0.28340
1B <- 2B -0.28340
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.02338811872
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 3.8876 eV 318.92 nm f=0.4016 <S**2>=0.000
1A -> 2A 0.82244
1B -> 2B 0.82244
1A <- 2A -0.42081
1B <- 2B -0.42081
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.2373 eV 121.11 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69792
1A -> 5A -0.10684
1B -> 3B 0.69792
1B -> 5B 0.10684
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.9014 eV 113.73 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10631
1A -> 4A 0.70080
1B -> 2B 0.10631
1B -> 4B -0.70080
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.9793 eV 103.50 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70645
1B -> 3B 0.70645
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.2759 eV 101.00 nm f=0.0624 <S**2>=0.000
1A -> 4A 0.70718
1B -> 4B 0.70718
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.5289 eV 98.96 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.10737
1A -> 5A 0.69923
1B -> 3B 0.10737
1B -> 5B -0.69923
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.9628 eV 88.80 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.33961
1A -> 7A -0.62029
1B -> 6B 0.33957
1B -> 7B 0.62031
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.9628 eV 88.80 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.62029
1A -> 7A 0.33961
1B -> 6B 0.62031
1B -> 7B -0.33957
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.7220 eV 84.22 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70633
1B -> 5B 0.70633
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:43:42 2021, MaxMem= 33554432 cpu: 5.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 43 5.007774
Leave Link 108 at Mon Jan 11 09:43:42 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 2.650000( 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 Mon Jan 11 09:43:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1996895127 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:43:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.73D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Mon Jan 11 09:43:42 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:43:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:43:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:43:43 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=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=-0.920067392894116
DIIS: error= 4.96D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.920067392894116 IErMin= 1 ErrMin= 4.96D-04
ErrMax= 4.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-06 BMatP= 7.01D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.423 Goal= None Shift= 0.000
Gap= 1.423 Goal= None Shift= 0.000
RMSDP=4.20D-05 MaxDP=9.80D-04 OVMax= 1.71D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.920071260690548 Delta-E= -0.000003867796 Rises=F Damp=F
DIIS: error= 1.69D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.920071260690548 IErMin= 2 ErrMin= 1.69D-05
ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 7.01D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D-01 0.103D+01
Coeff: -0.276D-01 0.103D+01
Gap= 0.141 Goal= None Shift= 0.000
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=4.67D-06 MaxDP=1.04D-04 DE=-3.87D-06 OVMax= 1.04D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.920074544492578 Delta-E= -0.000003283802 Rises=F Damp=F
DIIS: error= 1.87D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.920074544492578 IErMin= 1 ErrMin= 1.87D-05
ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.38D-08
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=4.67D-06 MaxDP=1.04D-04 DE=-3.28D-06 OVMax= 2.93D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.920074547384091 Delta-E= -0.000000002892 Rises=F Damp=F
DIIS: error= 1.15D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.920074547384091 IErMin= 2 ErrMin= 1.15D-06
ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-11 BMatP= 1.38D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.595D-01 0.106D+01
Coeff: -0.595D-01 0.106D+01
Gap= 0.141 Goal= None Shift= 0.000
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=2.63D-07 MaxDP=4.51D-06 DE=-2.89D-09 OVMax= 3.00D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.920074547404590 Delta-E= -0.000000000020 Rises=F Damp=F
DIIS: error= 5.13D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.920074547404590 IErMin= 3 ErrMin= 5.13D-08
ErrMax= 5.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 6.18D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.364D-02-0.834D-01 0.108D+01
Coeff: 0.364D-02-0.834D-01 0.108D+01
Gap= 0.141 Goal= None Shift= 0.000
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=1.07D-08 MaxDP=1.73D-07 DE=-2.05D-11 OVMax= 1.79D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.920074547404643 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 7.07D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.920074547404643 IErMin= 4 ErrMin= 7.07D-09
ErrMax= 7.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-15 BMatP= 1.30D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.101D-03-0.220D-02 0.170D-01 0.985D+00
Coeff: 0.101D-03-0.220D-02 0.170D-01 0.985D+00
Gap= 0.141 Goal= None Shift= 0.000
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=7.87D-10 MaxDP=1.77D-08 DE=-5.24D-14 OVMax= 9.71D-08
SCF Done: E(UBHandHLYP) = -0.920074547405 A.U. after 6 cycles
NFock= 6 Conv=0.79D-09 -V/T= 2.2527
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.344756377403D-01 PE=-2.165929739158D+00 EE= 3.116900413374D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:43:44 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 0.12411489D+02
**** Warning!!: The largest beta MO coefficient is 0.12411489D+02
Leave Link 801 at Mon Jan 11 09:43:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.662869053682391
Root 2 : 3.773294909724612
Root 3 : 10.166821184779270
Root 4 : 10.862584250872840
Root 5 : 11.937281033275080
Root 6 : 12.234589035737410
Root 7 : 12.485420772776970
Root 8 : 13.999043718286950
Root 9 : 13.999043718295880
Root 10 : 14.625776732646210
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001154474735650
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001334957870414
Root 8 not converged, maximum delta is 0.012184061274303
Root 9 not converged, maximum delta is 0.012184061276362
Root 10 not converged, maximum delta is 0.001888323975075
Excitation Energies [eV] at current iteration:
Root 1 : -2.662908947180037 Change is -0.000039893497646
Root 2 : 3.773235787245981 Change is -0.000059122478631
Root 3 : 10.166635863177600 Change is -0.000185321601669
Root 4 : 10.862404473422900 Change is -0.000179777449936
Root 5 : 11.937201134368240 Change is -0.000079898906840
Root 6 : 12.234337966488140 Change is -0.000251069249275
Root 7 : 12.484767202506780 Change is -0.000653570270185
Root 8 : 13.998848545100830 Change is -0.000195173186115
Root 9 : 13.998848545109760 Change is -0.000195173186127
Root 10 : 14.625071603343960 Change is -0.000705129302248
Iteration 3 Dimension 50 NMult 40 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 0.177267714550612
Root 9 not converged, maximum delta is 0.177267714557574
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.662906626368025 Change is 0.000002320812012
Root 2 : 3.773235787245458 Change is -0.000000000000523
Root 3 : 10.166635826510530 Change is -0.000000036667075
Root 4 : 10.862404062893480 Change is -0.000000410529420
Root 5 : 11.937201124745600 Change is -0.000000009622634
Root 6 : 12.234337966488090 Change is -0.000000000000047
Root 7 : 12.484766744845560 Change is -0.000000457661219
Root 8 : 13.998848381989080 Change is -0.000000163111753
Root 9 : 13.998848381997060 Change is -0.000000163112698
Root 10 : 14.625071076674430 Change is -0.000000526669529
Iteration 4 Dimension 52 NMult 50 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.191839349467189
Root 9 not converged, maximum delta is 0.191839349470659
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.662906626368195 Change is -0.000000000000170
Root 2 : 3.773235787245285 Change is -0.000000000000174
Root 3 : 10.166635826510520 Change is -0.000000000000008
Root 4 : 10.862404062893450 Change is -0.000000000000030
Root 5 : 11.937201124746300 Change is 0.000000000000695
Root 6 : 12.234337966488160 Change is 0.000000000000066
Root 7 : 12.484766744845460 Change is -0.000000000000106
Root 8 : 13.998848381133430 Change is -0.000000000855649
Root 9 : 13.998848381137950 Change is -0.000000000859111
Root 10 : 14.625071076674630 Change is 0.000000000000196
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.181 Y2= 0.181 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= 1.383 Y2= 0.383 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= 1.011 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= 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= 1.020 Y2= 0.020 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= 1.001 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= 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0552 4.2239 0.3905
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.4696 0.2205 0.0661
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.2748 0.0755 0.3632
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1707 0.0291 0.0432
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition 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
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 -1.3764 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 -0.8685 -0.8685 -0.3898 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.8547 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 0.1114 0.1114 2.9253 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5649 0.5649 0.3766
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0802 0.0802 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
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.6629 eV -465.60 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.76351
1B -> 2B 0.76351
1A <- 2A 0.29901
1B <- 2B -0.29901
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.01793456952
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 3.7732 eV 328.59 nm f=0.3905 <S**2>=0.000
1A -> 2A 0.82963
1B -> 2B 0.82963
1A <- 2A -0.43458
1B <- 2B -0.43458
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.1666 eV 121.95 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69672
1A -> 5A -0.11464
1B -> 3B 0.69672
1B -> 5B 0.11464
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.8624 eV 114.14 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10542
1A -> 4A 0.70104
1B -> 2B 0.10542
1B -> 4B -0.70104
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.9372 eV 103.86 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70635
1B -> 3B 0.70635
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.2343 eV 101.34 nm f=0.0661 <S**2>=0.000
1A -> 4A 0.70724
1B -> 4B 0.70724
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.4848 eV 99.31 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.11496
1A -> 5A 0.69804
1B -> 3B 0.11496
1B -> 5B -0.69804
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.9988 eV 88.57 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.41379
1A -> 7A 0.57346
1B -> 6B -0.57346
1B -> 7B 0.41379
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.9988 eV 88.57 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.57346
1A -> 7A -0.41379
1B -> 6B 0.41379
1B -> 7B 0.57346
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.6251 eV 84.78 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70621
1B -> 5B 0.70621
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 5.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 44 5.102261
Leave Link 108 at Mon Jan 11 09:43:51 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
Leave Link 202 at Mon Jan 11 09:43:51 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 0.1959915587 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:43:51 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= 1.73D-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 Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:43:52 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=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=-0.916926864014250
DIIS: error= 4.59D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.916926864014250 IErMin= 1 ErrMin= 4.59D-04
ErrMax= 4.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-06 BMatP= 6.17D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.59D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.400 Goal= None Shift= 0.000
Gap= 1.400 Goal= None Shift= 0.000
RMSDP=4.11D-05 MaxDP=9.50D-04 OVMax= 1.62D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.916930307805632 Delta-E= -0.000003443791 Rises=F Damp=F
DIIS: error= 1.70D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.916930307805632 IErMin= 2 ErrMin= 1.70D-05
ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 6.17D-06
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= 0.137 Goal= None Shift= 0.000
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=4.52D-06 MaxDP=1.01D-04 DE=-3.44D-06 OVMax= 9.88D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.916931322691711 Delta-E= -0.000001014886 Rises=F Damp=F
DIIS: error= 2.19D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.916931322691711 IErMin= 1 ErrMin= 2.19D-05
ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 2.05D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.137 Goal= None Shift= 0.000
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=4.52D-06 MaxDP=1.01D-04 DE=-1.01D-06 OVMax= 3.41D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.916931326863324 Delta-E= -0.000000004172 Rises=F Damp=F
DIIS: error= 1.31D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.916931326863324 IErMin= 2 ErrMin= 1.31D-06
ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-11 BMatP= 2.05D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.607D-01 0.106D+01
Coeff: -0.607D-01 0.106D+01
Gap= 0.137 Goal= None Shift= 0.000
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=3.12D-07 MaxDP=5.51D-06 DE=-4.17D-09 OVMax= 6.43D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.916931326877109 Delta-E= -0.000000000014 Rises=F Damp=F
DIIS: error= 1.03D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.916931326877109 IErMin= 3 ErrMin= 1.03D-06
ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 9.46D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.272D-01 0.461D+00 0.566D+00
Coeff: -0.272D-01 0.461D+00 0.566D+00
Gap= 0.137 Goal= None Shift= 0.000
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=6.65D-08 MaxDP=1.40D-06 DE=-1.38D-11 OVMax= 8.40D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.916931326874352 Delta-E= 0.000000000003 Rises=F Damp=F
DIIS: error= 1.11D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.916931326877109 IErMin= 3 ErrMin= 1.03D-06
ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 1.99D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.269D-02-0.598D-01 0.539D+00 0.518D+00
Coeff: 0.269D-02-0.598D-01 0.539D+00 0.518D+00
Gap= 0.137 Goal= None Shift= 0.000
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=3.48D-08 MaxDP=7.50D-07 DE= 2.76D-12 OVMax= 4.36D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.916931326894055 Delta-E= -0.000000000020 Rises=F Damp=F
DIIS: error= 1.52D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.916931326894055 IErMin= 5 ErrMin= 1.52D-09
ErrMax= 1.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-17 BMatP= 1.99D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.145D-03 0.328D-02-0.360D-01-0.339D-01 0.107D+01
Coeff: -0.145D-03 0.328D-02-0.360D-01-0.339D-01 0.107D+01
Gap= 0.137 Goal= None Shift= 0.000
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=1.81D-10 MaxDP=2.59D-09 DE=-1.97D-11 OVMax= 4.41D-09
SCF Done: E(UBHandHLYP) = -0.916931326894 A.U. after 7 cycles
NFock= 7 Conv=0.18D-09 -V/T= 2.2454
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.362798978592D-01 PE=-2.157634584058D+00 EE= 3.084318005680D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:43:53 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 0.12399434D+02
**** Warning!!: The largest beta MO coefficient is 0.12399434D+02
Leave Link 801 at Mon Jan 11 09:43:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.603891353365909
Root 2 : 3.662489493563358
Root 3 : 10.093332913313300
Root 4 : 10.826063974842090
Root 5 : 11.893023934511390
Root 6 : 12.196208686526080
Root 7 : 12.461069787393330
Root 8 : 14.034315719982890
Root 9 : 14.034315719993280
Root 10 : 14.548119054403130
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001041693218532
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001005767077332
Root 8 not converged, maximum delta is 0.032521730000981
Root 9 not converged, maximum delta is 0.032521730000440
Root 10 not converged, maximum delta is 0.001550950343163
Excitation Energies [eV] at current iteration:
Root 1 : -2.603925184782181 Change is -0.000033831416272
Root 2 : 3.662431330082175 Change is -0.000058163481183
Root 3 : 10.093166859008370 Change is -0.000166054304924
Root 4 : 10.825883360290060 Change is -0.000180614552038
Root 5 : 11.892944164481380 Change is -0.000079770030003
Root 6 : 12.195949095803880 Change is -0.000259590722202
Root 7 : 12.460558394582580 Change is -0.000511392810758
Root 8 : 14.034186540693090 Change is -0.000129179289801
Root 9 : 14.034186540703420 Change is -0.000129179289852
Root 10 : 14.547546378341710 Change is -0.000572676061416
Iteration 3 Dimension 50 NMult 40 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 0.490229103826534
Root 9 not converged, maximum delta is 0.490229103834258
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.603922527001355 Change is 0.000002657780825
Root 2 : 3.662431330082129 Change is -0.000000000000045
Root 3 : 10.093166814956900 Change is -0.000000044051477
Root 4 : 10.825883026435980 Change is -0.000000333854081
Root 5 : 11.892944147999580 Change is -0.000000016481810
Root 6 : 12.195949095803860 Change is -0.000000000000027
Root 7 : 12.460558055680140 Change is -0.000000338902438
Root 8 : 14.034186396649680 Change is -0.000000144043408
Root 9 : 14.034186396650540 Change is -0.000000144052885
Root 10 : 14.547546074787750 Change is -0.000000303553963
Iteration 4 Dimension 52 NMult 50 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.210382648796708
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.210382648802828
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.603922527001324 Change is 0.000000000000032
Root 2 : 3.662431330082107 Change is -0.000000000000023
Root 3 : 10.093166814956810 Change is -0.000000000000089
Root 4 : 10.825883026435920 Change is -0.000000000000060
Root 5 : 11.892944147999510 Change is -0.000000000000068
Root 6 : 12.195949095803850 Change is -0.000000000000006
Root 7 : 12.460558055680050 Change is -0.000000000000086
Root 8 : 14.034186396508510 Change is -0.000000000142033
Root 9 : 14.034186396516940 Change is -0.000000000132743
Root 10 : 14.547546074787650 Change is -0.000000000000103
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.200 Y2= 0.200 X2-Y2-1= 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= 1.408 Y2= 0.408 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= 1.002 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= 1.011 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= 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= 1.020 Y2= 0.020 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=-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= 1.001 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= 9 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0565 4.2290 0.3795
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.4829 0.2332 0.0697
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.2663 0.0709 0.3513
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1745 0.0304 0.0453
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.3587 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 -0.8577 -0.8577 -0.3262 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.8902 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 0.1348 0.1348 2.9830 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5476 0.5476 0.3651
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0843 0.0843 0.0562
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.6039 eV -476.14 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.76991
1B -> 2B 0.76991
1A <- 2A 0.31453
1B <- 2B -0.31453
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.01262372315
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 3.6624 eV 338.53 nm f=0.3795 <S**2>=0.000
1A -> 2A 0.83705
1B -> 2B 0.83705
1A <- 2A -0.44848
1B <- 2B -0.44848
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.0932 eV 122.84 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69589
1A -> 5A -0.11981
1B -> 3B 0.69589
1B -> 5B 0.11981
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.8259 eV 114.53 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10461
1A -> 4A 0.70126
1B -> 2B 0.10461
1B -> 4B -0.70126
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.8929 eV 104.25 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70624
1B -> 3B 0.70624
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.1959 eV 101.66 nm f=0.0697 <S**2>=0.000
1A -> 4A 0.70731
1B -> 4B 0.70731
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.4606 eV 99.50 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.11995
1A -> 5A 0.69720
1B -> 3B 0.11995
1B -> 5B -0.69720
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.0342 eV 88.34 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.38193
1A -> 7A -0.59515
1B -> 6B 0.56112
1B -> 7B 0.43036
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.0342 eV 88.34 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.59515
1A -> 7A 0.38193
1B -> 6B -0.43036
1B -> 7B 0.56112
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.5475 eV 85.23 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70608
1B -> 5B 0.70608
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 45 5.196747
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.750000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.750000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 132.6162249 132.6162249
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1924280759 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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= 1.74D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:44:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:44:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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=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=-0.913931370800040
DIIS: error= 4.26D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.913931370800040 IErMin= 1 ErrMin= 4.26D-04
ErrMax= 4.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-06 BMatP= 5.43D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.379 Goal= None Shift= 0.000
Gap= 1.379 Goal= None Shift= 0.000
RMSDP=4.01D-05 MaxDP=9.20D-04 OVMax= 1.53D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.913934432898386 Delta-E= -0.000003062098 Rises=F Damp=F
DIIS: error= 1.41D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.913934432898386 IErMin= 2 ErrMin= 1.41D-05
ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 5.43D-06
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= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=4.36D-06 MaxDP=9.82D-05 DE=-3.06D-06 OVMax= 9.35D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.913932886514841 Delta-E= 0.000001546384 Rises=F Damp=F
DIIS: error= 2.57D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.913932886514841 IErMin= 1 ErrMin= 2.57D-05
ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 2.88D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=4.36D-06 MaxDP=9.82D-05 DE= 1.55D-06 OVMax= 3.74D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.913932892013852 Delta-E= -0.000000005499 Rises=F Damp=F
DIIS: error= 1.44D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.913932892013852 IErMin= 2 ErrMin= 1.44D-06
ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 2.88D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.588D-01 0.106D+01
Coeff: -0.588D-01 0.106D+01
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=3.40D-07 MaxDP=4.36D-06 DE=-5.50D-09 OVMax= 3.64D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.913932892048634 Delta-E= -0.000000000035 Rises=F Damp=F
DIIS: error= 7.65D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.913932892048634 IErMin= 3 ErrMin= 7.65D-08
ErrMax= 7.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 1.20D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.353D-02-0.805D-01 0.108D+01
Coeff: 0.353D-02-0.805D-01 0.108D+01
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=1.29D-08 MaxDP=1.82D-07 DE=-3.48D-11 OVMax= 2.16D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.913932892048719 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.71D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.913932892048719 IErMin= 4 ErrMin= 2.71D-09
ErrMax= 2.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-16 BMatP= 2.13D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.202D-03 0.466D-02-0.756D-01 0.107D+01
Coeff: -0.202D-03 0.466D-02-0.756D-01 0.107D+01
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=3.28D-10 MaxDP=4.59D-09 DE=-8.44D-14 OVMax= 7.10D-09
SCF Done: E(UBHandHLYP) = -0.913932892049 A.U. after 6 cycles
NFock= 6 Conv=0.33D-09 -V/T= 2.2381
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.381606616687D-01 PE=-2.149818408960D+00 EE= 3.052967793912D-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 0.12384724D+02
**** Warning!!: The largest beta MO coefficient is 0.12384724D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.544876805059946
Root 2 : 3.555072095685308
Root 3 : 10.017813175332720
Root 4 : 10.791735716532720
Root 5 : 11.846084323472300
Root 6 : 12.160678010503550
Root 7 : 12.456116628639660
Root 8 : 14.068685392144510
Root 9 : 14.068685392152360
Root 10 : 14.491003736106470
Iteration 2 Dimension 40 NMult 20 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 0.001097235443891
Root 8 not converged, maximum delta is 0.153884588231223
Root 9 not converged, maximum delta is 0.153884588231365
Root 10 not converged, maximum delta is 0.001279225580936
Excitation Energies [eV] at current iteration:
Root 1 : -2.544904992051257 Change is -0.000028186991310
Root 2 : 3.555014728717363 Change is -0.000057366967944
Root 3 : 10.017658231515940 Change is -0.000154943816783
Root 4 : 10.791546772415350 Change is -0.000188944117374
Root 5 : 11.845999389675470 Change is -0.000084933796836
Root 6 : 12.160408506979220 Change is -0.000269503524330
Root 7 : 12.455555446762370 Change is -0.000561181877286
Root 8 : 14.068540354595080 Change is -0.000145037549432
Root 9 : 14.068540354602140 Change is -0.000145037550214
Root 10 : 14.490509379991660 Change is -0.000494356114809
Iteration 3 Dimension 48 NMult 40 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 0.534076985466602
Root 9 not converged, maximum delta is 0.534076985465723
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.544904992051192 Change is 0.000000000000065
Root 2 : 3.555014728717618 Change is 0.000000000000255
Root 3 : 10.017658200557830 Change is -0.000000030958116
Root 4 : 10.791546772415350 Change is 0.000000000000000
Root 5 : 11.845999379939110 Change is -0.000000009736357
Root 6 : 12.160408506979180 Change is -0.000000000000041
Root 7 : 12.455555294056730 Change is -0.000000152705647
Root 8 : 14.068540243865310 Change is -0.000000110729765
Root 9 : 14.068540243868750 Change is -0.000000110733390
Root 10 : 14.490509086593290 Change is -0.000000293398375
Iteration 4 Dimension 50 NMult 48 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 0.256478393702033
Root 9 not converged, maximum delta is 0.256478393700312
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.544904992051111 Change is 0.000000000000080
Root 2 : 3.555014728717641 Change is 0.000000000000023
Root 3 : 10.017658200557910 Change is 0.000000000000082
Root 4 : 10.791546772415400 Change is 0.000000000000054
Root 5 : 11.845999379938030 Change is -0.000000000001083
Root 6 : 12.160408506979240 Change is 0.000000000000060
Root 7 : 12.455555294056730 Change is 0.000000000000006
Root 8 : 14.068540243832800 Change is -0.000000000032513
Root 9 : 14.068540243842790 Change is -0.000000000025963
Root 10 : 14.490509086592890 Change is -0.000000000000396
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.220 Y2= 0.220 X2-Y2-1=-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= 1.433 Y2= 0.433 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= 1.011 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=-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= 1.021 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= 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= 1.001 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= 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0571 4.2316 0.3686
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.4953 0.2453 0.0731
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.2579 0.0665 0.3395
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1779 0.0317 0.0472
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition 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
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 -1.3403 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 -0.8462 -0.8462 -0.2581 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.9246 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 0.1577 0.1577 3.0424 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5306 0.5306 0.3537
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.0587
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.5449 eV -487.19 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.77652
1B -> 2B 0.77652
1A <- 2A 0.32996
1B <- 2B -0.32996
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.00745643371
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 3.5550 eV 348.76 nm f=0.3686 <S**2>=0.000
1A -> 2A 0.84469
1B -> 2B 0.84469
1A <- 2A -0.46250
1B <- 2B -0.46250
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.0177 eV 123.77 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69554
1A -> 5A -0.12217
1B -> 3B 0.69554
1B -> 5B 0.12217
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7915 eV 114.89 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10388
1A -> 4A 0.70148
1B -> 2B 0.10388
1B -> 4B -0.70148
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.8460 eV 104.66 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70615
1B -> 3B 0.70615
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.1604 eV 101.96 nm f=0.0731 <S**2>=0.000
1A -> 4A 0.70736
1B -> 4B 0.70736
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.4556 eV 99.54 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.12213
1A -> 5A 0.69681
1B -> 3B 0.12213
1B -> 5B -0.69681
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.0685 eV 88.13 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.18503
1A -> 7A -0.68251
1B -> 6B 0.68251
1B -> 7B -0.18504
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.0685 eV 88.13 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.68251
1A -> 7A -0.18503
1B -> 6B 0.18504
1B -> 7B 0.68251
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.4905 eV 85.56 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70596
1B -> 5B 0.70596
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 46 5.291233
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.800000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.800000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 127.9222195 127.9222195
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1889918602 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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= 1.74D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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=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=-0.911073852189541
DIIS: error= 3.97D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.911073852189541 IErMin= 1 ErrMin= 3.97D-04
ErrMax= 3.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.360 Goal= None Shift= 0.000
Gap= 1.360 Goal= None Shift= 0.000
RMSDP=3.90D-05 MaxDP=8.88D-04 OVMax= 1.45D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.911076573380688 Delta-E= -0.000002721191 Rises=F Damp=F
DIIS: error= 1.31D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.911076573380688 IErMin= 2 ErrMin= 1.31D-05
ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 4.78D-06
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= 0.129 Goal= None Shift= 0.000
Gap= 0.129 Goal= None Shift= 0.000
RMSDP=4.18D-06 MaxDP=9.46D-05 DE=-2.72D-06 OVMax= 8.82D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.911072902286495 Delta-E= 0.000003671094 Rises=F Damp=F
DIIS: error= 2.87D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.911072902286495 IErMin= 1 ErrMin= 2.87D-05
ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 4.28D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.129 Goal= None Shift= 0.000
Gap= 0.129 Goal= None Shift= 0.000
RMSDP=4.18D-06 MaxDP=9.46D-05 DE= 3.67D-06 OVMax= 3.97D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.911072909325088 Delta-E= -0.000000007039 Rises=F Damp=F
DIIS: error= 1.49D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.911072909325088 IErMin= 2 ErrMin= 1.49D-06
ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 4.28D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.525D-01 0.105D+01
Coeff: -0.525D-01 0.105D+01
Gap= 0.129 Goal= None Shift= 0.000
Gap= 0.129 Goal= None Shift= 0.000
RMSDP=3.61D-07 MaxDP=4.82D-06 DE=-7.04D-09 OVMax= 3.71D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.911072909363970 Delta-E= -0.000000000039 Rises=F Damp=F
DIIS: error= 8.54D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.911072909363970 IErMin= 3 ErrMin= 8.54D-08
ErrMax= 8.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 1.47D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.320D-02-0.811D-01 0.108D+01
Coeff: 0.320D-02-0.811D-01 0.108D+01
Gap= 0.129 Goal= None Shift= 0.000
Gap= 0.129 Goal= None Shift= 0.000
RMSDP=1.47D-08 MaxDP=2.19D-07 DE=-3.89D-11 OVMax= 2.48D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.911072909364077 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.50D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.911072909364077 IErMin= 4 ErrMin= 3.50D-09
ErrMax= 3.50D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-16 BMatP= 2.80D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.185D-03 0.475D-02-0.776D-01 0.107D+01
Coeff: -0.185D-03 0.475D-02-0.776D-01 0.107D+01
Gap= 0.129 Goal= None Shift= 0.000
Gap= 0.129 Goal= None Shift= 0.000
RMSDP=5.76D-10 MaxDP=1.31D-08 DE=-1.07D-13 OVMax= 4.28D-08
SCF Done: E(UBHandHLYP) = -0.911072909364 A.U. after 6 cycles
NFock= 6 Conv=0.58D-09 -V/T= 2.2310
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.401045300375D-01 PE=-2.142449397055D+00 EE= 3.022800974429D-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 0.12368719D+02
**** Warning!!: The largest beta MO coefficient is 0.12368719D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.485991219217410
Root 2 : 3.450901888435250
Root 3 : 9.941151719766165
Root 4 : 10.759342133140890
Root 5 : 11.796102904648350
Root 6 : 12.127674058290840
Root 7 : 12.469307652530510
Root 8 : 14.101774758236100
Root 9 : 14.101774758245710
Root 10 : 14.455008778116780
Iteration 2 Dimension 40 NMult 20 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 0.001240440796646
Root 8 not converged, maximum delta is 0.233187854026139
Root 9 not converged, maximum delta is 0.233187854026750
Root 10 not converged, maximum delta is 0.001032926919899
Excitation Energies [eV] at current iteration:
Root 1 : -2.486019571584824 Change is -0.000028352367414
Root 2 : 3.450845258409321 Change is -0.000056630025929
Root 3 : 9.941008052181491 Change is -0.000143667584674
Root 4 : 10.759139240524470 Change is -0.000202892616415
Root 5 : 11.796011985128840 Change is -0.000090919519510
Root 6 : 12.127396237208510 Change is -0.000277821082331
Root 7 : 12.468767197258710 Change is -0.000540455271801
Root 8 : 14.101646038741840 Change is -0.000128719494262
Root 9 : 14.101646038749030 Change is -0.000128719496681
Root 10 : 14.454557886835140 Change is -0.000450891281648
Iteration 3 Dimension 48 NMult 40 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 0.012367000163224
Root 9 not converged, maximum delta is 0.012367000163370
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.486019571584559 Change is 0.000000000000264
Root 2 : 3.450845258409535 Change is 0.000000000000214
Root 3 : 9.941007999838595 Change is -0.000000052342895
Root 4 : 10.759139240524520 Change is 0.000000000000047
Root 5 : 11.796011970128510 Change is -0.000000015000326
Root 6 : 12.127396237208420 Change is -0.000000000000089
Root 7 : 12.468767118526510 Change is -0.000000078732200
Root 8 : 14.101645930435550 Change is -0.000000108306289
Root 9 : 14.101645930443200 Change is -0.000000108305824
Root 10 : 14.454557656413590 Change is -0.000000230421551
Iteration 4 Dimension 50 NMult 48 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 0.538691627568107
Root 9 not converged, maximum delta is 0.538691627568200
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.486019571584411 Change is 0.000000000000149
Root 2 : 3.450845258409654 Change is 0.000000000000119
Root 3 : 9.941007999838620 Change is 0.000000000000024
Root 4 : 10.759139240524490 Change is -0.000000000000030
Root 5 : 11.796011970128710 Change is 0.000000000000196
Root 6 : 12.127396237208460 Change is 0.000000000000041
Root 7 : 12.468767118526460 Change is -0.000000000000045
Root 8 : 14.101645929836470 Change is -0.000000000599078
Root 9 : 14.101645929841600 Change is -0.000000000601601
Root 10 : 14.454557656413500 Change is -0.000000000000085
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.241 Y2= 0.241 X2-Y2-1=-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= 1.460 Y2= 0.460 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= 1.003 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= 4 X2= 1.011 Y2= 0.011 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= 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= 1.021 Y2= 0.021 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= 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= 1.001 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= 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0571 4.2319 0.3578
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5068 0.2569 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
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 -0.2497 0.0624 0.3278
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1810 0.0328 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
Ground to excited state transition 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
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 -1.3212 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 -0.8342 -0.8342 -0.1872 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.9579 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 0.1794 0.1794 3.1029 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5137 0.5137 0.3424
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.4860 eV -498.73 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.78334
1B -> 2B 0.78334
1A <- 2A 0.34534
1B <- 2B -0.34534
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.00243245154
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 3.4508 eV 359.29 nm f=0.3578 <S**2>=0.000
1A -> 2A 0.85257
1B -> 2B 0.85257
1A <- 2A -0.47666
1B <- 2B -0.47666
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.9410 eV 124.72 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69567
1A -> 5A -0.12179
1B -> 3B 0.69567
1B -> 5B 0.12179
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7591 eV 115.24 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10322
1A -> 4A 0.70168
1B -> 2B 0.10322
1B -> 4B -0.70168
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.7960 eV 105.11 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70607
1B -> 3B 0.70607
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.1274 eV 102.23 nm f=0.0763 <S**2>=0.000
1A -> 4A 0.70741
1B -> 4B 0.70741
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.4688 eV 99.44 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.12159
1A -> 5A 0.69687
1B -> 3B 0.12159
1B -> 5B -0.69687
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.1016 eV 87.92 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.69452
1A -> 7A 0.13303
1B -> 6B -0.13288
1B -> 7B 0.69455
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.1016 eV 87.92 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.13303
1A -> 7A -0.69452
1B -> 6B 0.69455
1B -> 7B 0.13288
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.4546 eV 85.78 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70586
1B -> 5B 0.70586
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:44:16 2021, MaxMem= 33554432 cpu: 5.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 47 5.385719
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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 2.850000( 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=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:44:16 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= 1.75D-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 Mon Jan 11 09:44:16 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:44:16 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:44:17 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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=-0.908347502961526
DIIS: error= 3.71D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.908347502961526 IErMin= 1 ErrMin= 3.71D-04
ErrMax= 3.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 4.18D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.343 Goal= None Shift= 0.000
Gap= 1.343 Goal= None Shift= 0.000
RMSDP=3.76D-05 MaxDP=8.56D-04 OVMax= 1.37D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.908349922552907 Delta-E= -0.000002419591 Rises=F Damp=F
DIIS: error= 1.26D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.908349922552907 IErMin= 2 ErrMin= 1.26D-05
ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 4.18D-06
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= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=3.98D-06 MaxDP=9.05D-05 DE=-2.42D-06 OVMax= 8.29D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.908345224116255 Delta-E= 0.000004698437 Rises=F Damp=F
DIIS: error= 3.94D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.908345224116255 IErMin= 1 ErrMin= 3.94D-05
ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-08 BMatP= 7.00D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=3.98D-06 MaxDP=9.05D-05 DE= 4.70D-06 OVMax= 4.16D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.908345233291143 Delta-E= -0.000000009175 Rises=F Damp=F
DIIS: error= 1.53D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.908345233291143 IErMin= 2 ErrMin= 1.53D-06
ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 7.00D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.435D-01 0.104D+01
Coeff: -0.435D-01 0.104D+01
Gap= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=3.80D-07 MaxDP=5.49D-06 DE=-9.17D-09 OVMax= 5.51D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.908345233324658 Delta-E= -0.000000000034 Rises=F Damp=F
DIIS: error= 7.81D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.908345233324658 IErMin= 3 ErrMin= 7.81D-07
ErrMax= 7.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.77D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.805D-02 0.179D+00 0.830D+00
Coeff: -0.805D-02 0.179D+00 0.830D+00
Gap= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=8.19D-08 MaxDP=1.74D-06 DE=-3.35D-11 OVMax= 1.02D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.908345233280719 Delta-E= 0.000000000044 Rises=F Damp=F
DIIS: error= 1.84D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.908345233324658 IErMin= 3 ErrMin= 7.81D-07
ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-11 BMatP= 1.17D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.207D-02-0.626D-01 0.739D+00 0.322D+00
Coeff: 0.207D-02-0.626D-01 0.739D+00 0.322D+00
Gap= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=5.69D-08 MaxDP=1.19D-06 DE= 4.39D-11 OVMax= 7.19D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.908345233334454 Delta-E= -0.000000000054 Rises=F Damp=F
DIIS: error= 3.34D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.908345233334454 IErMin= 5 ErrMin= 3.34D-09
ErrMax= 3.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-16 BMatP= 1.17D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.138D-03 0.426D-02-0.616D-01-0.255D-01 0.108D+01
Coeff: -0.138D-03 0.426D-02-0.616D-01-0.255D-01 0.108D+01
Gap= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=5.36D-10 MaxDP=1.10D-08 DE=-5.37D-11 OVMax= 1.30D-08
SCF Done: E(UBHandHLYP) = -0.908345233334 A.U. after 7 cycles
NFock= 7 Conv=0.54D-09 -V/T= 2.2240
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.420991874838D-01 PE=-2.135497641009D+00 EE= 2.993770066503D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:44:18 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12352591D+02
**** Warning!!: The largest beta MO coefficient is 0.12352591D+02
Leave Link 801 at Mon Jan 11 09:44:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.427392797311465
Root 2 : 3.349846730887315
Root 3 : 9.864267586357645
Root 4 : 10.728658928570220
Root 5 : 11.742973573304680
Root 6 : 12.096920726246470
Root 7 : 12.499488850485310
Root 8 : 14.133388746508050
Root 9 : 14.133388746516020
Root 10 : 14.440172011045200
Iteration 2 Dimension 40 NMult 20 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 0.001326883824410
Root 8 not converged, maximum delta is 0.445673596692469
Root 9 not converged, maximum delta is 0.445673596693141
Root 10 not converged, maximum delta is 0.001213200702673
Excitation Energies [eV] at current iteration:
Root 1 : -2.427413485829795 Change is -0.000020688518331
Root 2 : 3.349790846721229 Change is -0.000055884166085
Root 3 : 9.864132747442461 Change is -0.000134838915184
Root 4 : 10.728437532578310 Change is -0.000221395991911
Root 5 : 11.742875550609510 Change is -0.000098022695173
Root 6 : 12.096637253244090 Change is -0.000283473002382
Root 7 : 12.498960635884810 Change is -0.000528214600503
Root 8 : 14.133279084276160 Change is -0.000109662231883
Root 9 : 14.133279084277280 Change is -0.000109662238741
Root 10 : 14.439746244680030 Change is -0.000425766365176
Iteration 3 Dimension 48 NMult 40 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 0.407648429970830
Root 9 not converged, maximum delta is 0.407648429972286
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.427413485829694 Change is 0.000000000000102
Root 2 : 3.349790846721377 Change is 0.000000000000147
Root 3 : 9.864132594865875 Change is -0.000000152576585
Root 4 : 10.728437532578330 Change is 0.000000000000023
Root 5 : 11.742875534644520 Change is -0.000000015964989
Root 6 : 12.096637253244120 Change is 0.000000000000033
Root 7 : 12.498960563446230 Change is -0.000000072438579
Root 8 : 14.133278926132340 Change is -0.000000158143826
Root 9 : 14.133278926140180 Change is -0.000000158137095
Root 10 : 14.439746120277830 Change is -0.000000124402200
Iteration 4 Dimension 50 NMult 48 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 0.180422447591189
Root 9 not converged, maximum delta is 0.180422447591134
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.427413485829711 Change is -0.000000000000017
Root 2 : 3.349790846721401 Change is 0.000000000000025
Root 3 : 9.864132594865859 Change is -0.000000000000017
Root 4 : 10.728437532578290 Change is -0.000000000000039
Root 5 : 11.742875534644660 Change is 0.000000000000140
Root 6 : 12.096637253244110 Change is -0.000000000000014
Root 7 : 12.498960563446210 Change is -0.000000000000020
Root 8 : 14.133278906257650 Change is -0.000000019874692
Root 9 : 14.133278906263590 Change is -0.000000019876589
Root 10 : 14.439746120278440 Change is 0.000000000000616
Iteration 5 Dimension 52 NMult 50 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.239566363848539
Root 9 not converged, maximum delta is 0.239566363848548
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.427413485829609 Change is 0.000000000000102
Root 2 : 3.349790846721254 Change is -0.000000000000147
Root 3 : 9.864132594865843 Change is -0.000000000000017
Root 4 : 10.728437532578260 Change is -0.000000000000030
Root 5 : 11.742875534644670 Change is 0.000000000000014
Root 6 : 12.096637253244070 Change is -0.000000000000041
Root 7 : 12.498960563446150 Change is -0.000000000000060
Root 8 : 14.133278906171830 Change is -0.000000000085820
Root 9 : 14.133278906173410 Change is -0.000000000090179
Root 10 : 14.439746120278460 Change is 0.000000000000012
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.263 Y2= 0.263 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= 1.487 Y2= 0.487 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= 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= 1.012 Y2= 0.012 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= 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= 1.021 Y2= 0.021 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= 1.001 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= 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0566 4.2298 0.3471
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5176 0.2679 0.0794
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.2416 0.0584 0.3162
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1838 0.0338 0.0507
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.3015 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 -0.8219 -0.8219 -0.1159 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.9901 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 0.1992 0.1992 3.1643 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4970 0.4970 0.3313
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.0634
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.4274 eV -510.77 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.79038
1B -> 2B 0.79038
1A <- 2A 0.36068
1B <- 2B -0.36068
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.997551041399
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 3.3498 eV 370.13 nm f=0.3471 <S**2>=0.000
1A -> 2A 0.86068
1B -> 2B 0.86068
1A <- 2A -0.49095
1B <- 2B -0.49095
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.8641 eV 125.69 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69622
1A -> 5A -0.11894
1B -> 3B 0.69622
1B -> 5B 0.11894
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7284 eV 115.57 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10262
1A -> 4A 0.70187
1B -> 2B 0.10262
1B -> 4B -0.70187
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.7429 eV 105.58 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70604
1B -> 3B 0.70604
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.0966 eV 102.49 nm f=0.0794 <S**2>=0.000
1A -> 4A 0.70746
1B -> 4B 0.70746
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.4990 eV 99.20 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.11861
1A -> 5A 0.69735
1B -> 3B 0.11861
1B -> 5B -0.69735
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.1333 eV 87.72 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70013
1B -> 6B 0.60502
1B -> 7B 0.36606
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.1333 eV 87.72 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70013
1B -> 6B -0.36606
1B -> 7B 0.60502
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.4397 eV 85.86 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70579
1B -> 5B 0.70579
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 5.6
(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 Mon Jan 11 09:44:24 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 0.1824748995 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:44:24 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= 1.76D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:44:25 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=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=-0.905746065842828
DIIS: error= 3.47D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.905746065842828 IErMin= 1 ErrMin= 3.47D-04
ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-06 BMatP= 3.66D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-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=3.62D-05 MaxDP=8.22D-04 OVMax= 1.30D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.905748220947110 Delta-E= -0.000002155104 Rises=F Damp=F
DIIS: error= 1.21D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.905748220947110 IErMin= 2 ErrMin= 1.21D-05
ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 3.66D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.259D-01 0.103D+01
Coeff: -0.259D-01 0.103D+01
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=3.77D-06 MaxDP=8.59D-05 DE=-2.16D-06 OVMax= 7.78D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.905743877165902 Delta-E= 0.000004343781 Rises=F Damp=F
DIIS: error= 5.86D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.905743877165902 IErMin= 1 ErrMin= 5.86D-05
ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.23D-07
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=3.77D-06 MaxDP=8.59D-05 DE= 4.34D-06 OVMax= 4.38D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.905743889485706 Delta-E= -0.000000012320 Rises=F Damp=F
DIIS: error= 1.97D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.905743889485706 IErMin= 2 ErrMin= 1.97D-06
ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.23D-07
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= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=3.93D-07 MaxDP=5.86D-06 DE=-1.23D-08 OVMax= 4.00D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.905743889530981 Delta-E= -0.000000000045 Rises=F Damp=F
DIIS: error= 9.07D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.905743889530981 IErMin= 3 ErrMin= 9.07D-08
ErrMax= 9.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-13 BMatP= 2.05D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.227D-02-0.849D-01 0.108D+01
Coeff: 0.227D-02-0.849D-01 0.108D+01
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=2.04D-08 MaxDP=2.81D-07 DE=-4.53D-11 OVMax= 3.63D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.905743889531191 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.96D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.905743889531191 IErMin= 4 ErrMin= 4.96D-09
ErrMax= 4.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-16 BMatP= 5.24D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.153D-03 0.586D-02-0.920D-01 0.109D+01
Coeff: -0.153D-03 0.586D-02-0.920D-01 0.109D+01
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=9.32D-10 MaxDP=1.99D-08 DE=-2.10D-13 OVMax= 1.77D-08
SCF Done: E(UBHandHLYP) = -0.905743889531 A.U. after 6 cycles
NFock= 6 Conv=0.93D-09 -V/T= 2.2172
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.441333138664D-01 PE=-2.128934993490D+00 EE= 2.965828905786D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:44:26 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 0.12356184D+02
**** Warning!!: The largest beta MO coefficient is 0.12356184D+02
Leave Link 801 at Mon Jan 11 09:44:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.369194658938659
Root 2 : 3.251789938453151
Root 3 : 9.788032021603122
Root 4 : 10.699495281724880
Root 5 : 11.686855650231490
Root 6 : 12.068202388499790
Root 7 : 12.545263873671410
Root 8 : 14.163351126252630
Root 9 : 14.163351126254200
Root 10 : 14.446011559258380
Iteration 2 Dimension 40 NMult 20 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 0.001360595047921
Root 8 not converged, maximum delta is 0.465927130085410
Root 9 not converged, maximum delta is 0.465927130085405
Root 10 not converged, maximum delta is 0.001236839728024
Excitation Energies [eV] at current iteration:
Root 1 : -2.369212813195286 Change is -0.000018154256627
Root 2 : 3.251727405506426 Change is -0.000062532946725
Root 3 : 9.787904611655756 Change is -0.000127409947365
Root 4 : 10.699257943645520 Change is -0.000237338079361
Root 5 : 11.686756406269850 Change is -0.000099243961645
Root 6 : 12.067907993294790 Change is -0.000294395204995
Root 7 : 12.544712354237030 Change is -0.000551519434374
Root 8 : 14.163253784108080 Change is -0.000097342144553
Root 9 : 14.163253784108420 Change is -0.000097342145788
Root 10 : 14.445548172277250 Change is -0.000463386981133
Iteration 3 Dimension 48 NMult 40 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.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.299971317378993
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.299971317378607
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.369212813195356 Change is -0.000000000000069
Root 2 : 3.251727405506249 Change is -0.000000000000177
Root 3 : 9.787904445141086 Change is -0.000000166514671
Root 4 : 10.699257943645550 Change is 0.000000000000038
Root 5 : 11.686756341979760 Change is -0.000000064290081
Root 6 : 12.067907993294830 Change is 0.000000000000041
Root 7 : 12.544712048979640 Change is -0.000000305257394
Root 8 : 14.163253695456810 Change is -0.000000088651610
Root 9 : 14.163253695457790 Change is -0.000000088650286
Root 10 : 14.445547914004160 Change is -0.000000258273080
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.285 Y2= 0.285 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= 1.516 Y2= 0.516 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= 1.003 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= 1.012 Y2= 0.012 X2-Y2-1= 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= 1.021 Y2= 0.021 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= 1.001 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= 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= 2.000 S2= 2.000
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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0556 4.2255 0.3366
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5277 0.2785 0.0823
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.2338 0.0546 0.3048
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1864 0.0347 0.0522
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.2810 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 -0.8097 -0.8097 -0.0465 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.0213 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 0.2167 0.2167 3.2265 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 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 -0.0984 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
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.3692 eV -523.31 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.79763
1B -> 2B 0.79763
1A <- 2A 0.37599
1B <- 2B -0.37599
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.992810862139
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 3.2517 eV 381.29 nm f=0.3366 <S**2>=0.000
1A -> 2A 0.86902
1B -> 2B 0.86902
1A <- 2A -0.50537
1B <- 2B -0.50537
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.7879 eV 126.67 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69710
1A -> 5A -0.11407
1B -> 3B 0.69710
1B -> 5B 0.11407
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6993 eV 115.88 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10209
1A -> 4A 0.70206
1B -> 2B 0.10209
1B -> 4B -0.70206
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.6868 eV 106.09 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70604
1B -> 3B 0.70604
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.0679 eV 102.74 nm f=0.0823 <S**2>=0.000
1A -> 4A 0.70750
1B -> 4B 0.70750
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.5447 eV 98.83 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.11364
1A -> 5A 0.69814
1B -> 3B 0.11364
1B -> 5B -0.69814
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.1633 eV 87.54 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.44096
1A -> 7A -0.55280
1B -> 6B 0.44096
1B -> 7B 0.55280
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.1633 eV 87.54 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.55280
1A -> 7A -0.44096
1B -> 6B -0.55280
1B -> 7B 0.44096
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.4455 eV 85.83 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70576
1B -> 5B 0.70576
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:44:31 2021, MaxMem= 33554432 cpu: 4.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 49 5.574692
Leave Link 108 at Mon Jan 11 09:44:31 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 2.950000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.950000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 115.2439185 115.2439185
Leave Link 202 at Mon Jan 11 09:44:31 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 0.1793821046 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:44:31 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= 1.77D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Mon Jan 11 09:44:31 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:44:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:44:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
Leave Link 401 at Mon Jan 11 09:44:32 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=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=-0.903263981148142
DIIS: error= 3.24D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.903263981148142 IErMin= 1 ErrMin= 3.24D-04
ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 3.22D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-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=3.48D-05 MaxDP=7.87D-04 OVMax= 1.23D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.903265905145326 Delta-E= -0.000001923997 Rises=F Damp=F
DIIS: error= 1.17D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.903265905145326 IErMin= 2 ErrMin= 1.17D-05
ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 3.22D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.254D-01 0.103D+01
Coeff: -0.254D-01 0.103D+01
Gap= 0.118 Goal= None Shift= 0.000
Gap= 0.118 Goal= None Shift= 0.000
RMSDP=3.55D-06 MaxDP=8.10D-05 DE=-1.92D-06 OVMax= 7.29D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.903263056659125 Delta-E= 0.000002848486 Rises=F Damp=F
DIIS: error= 7.82D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.903263056659125 IErMin= 1 ErrMin= 7.82D-05
ErrMax= 7.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 2.08D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.118 Goal= None Shift= 0.000
Gap= 0.118 Goal= None Shift= 0.000
RMSDP=3.55D-06 MaxDP=8.10D-05 DE= 2.85D-06 OVMax= 4.61D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.903263072922794 Delta-E= -0.000000016264 Rises=F Damp=F
DIIS: error= 2.32D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.903263072922794 IErMin= 2 ErrMin= 2.32D-06
ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 2.08D-07
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= 0.118 Goal= None Shift= 0.000
Gap= 0.118 Goal= None Shift= 0.000
RMSDP=3.91D-07 MaxDP=5.85D-06 DE=-1.63D-08 OVMax= 4.30D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.903263072970102 Delta-E= -0.000000000047 Rises=F Damp=F
DIIS: error= 9.96D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.903263072970102 IErMin= 3 ErrMin= 9.96D-08
ErrMax= 9.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-13 BMatP= 2.25D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.194D-02-0.876D-01 0.109D+01
Coeff: 0.194D-02-0.876D-01 0.109D+01
Gap= 0.118 Goal= None Shift= 0.000
Gap= 0.118 Goal= None Shift= 0.000
RMSDP=2.56D-08 MaxDP=5.71D-07 DE=-4.73D-11 OVMax= 1.30D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.903263072969485 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 2.48D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.903263072970102 IErMin= 3 ErrMin= 9.96D-08
ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 7.34D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.147D-02-0.658D-01 0.791D+00 0.273D+00
Coeff: 0.147D-02-0.658D-01 0.791D+00 0.273D+00
Gap= 0.118 Goal= None Shift= 0.000
Gap= 0.118 Goal= None Shift= 0.000
RMSDP=8.96D-09 MaxDP=1.92D-07 DE= 6.16D-13 OVMax= 1.13D-06
SCF Done: E(UBHandHLYP) = -0.903263072969 A.U. after 6 cycles
NFock= 6 Conv=0.90D-08 -V/T= 2.2105
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.461965497532D-01 PE=-2.122735006074D+00 EE= 2.938932787449D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:44:33 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 0.12366772D+02
**** Warning!!: The largest beta MO coefficient is 0.12366772D+02
Leave Link 801 at Mon Jan 11 09:44:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.311506159571387
Root 2 : 3.156594262163163
Root 3 : 9.713231805997667
Root 4 : 10.671718720573780
Root 5 : 11.628169956772040
Root 6 : 12.041309999493940
Root 7 : 12.604984416291790
Root 8 : 14.191510127516180
Root 9 : 14.191510127517490
Root 10 : 14.471281301273820
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001059647238572
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001039720531738
Root 7 not converged, maximum delta is 0.001387299922199
Root 8 not converged, maximum delta is 0.183954192850839
Root 9 not converged, maximum delta is 0.183954192850595
Root 10 not converged, maximum delta is 0.001219946010711
Excitation Energies [eV] at current iteration:
Root 1 : -2.311523486160623 Change is -0.000017326589235
Root 2 : 3.156538636387408 Change is -0.000055625775755
Root 3 : 9.713106297123270 Change is -0.000125508874398
Root 4 : 10.671465707687210 Change is -0.000253012886570
Root 5 : 11.628069693560920 Change is -0.000100263211118
Root 6 : 12.041044924529030 Change is -0.000265074964903
Root 7 : 12.604438978650110 Change is -0.000545437641687
Root 8 : 14.191422588771910 Change is -0.000087538744265
Root 9 : 14.191422588773190 Change is -0.000087538744305
Root 10 : 14.470858690678180 Change is -0.000422610595642
Iteration 3 Dimension 52 NMult 40 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 0.214975557949683
Root 9 not converged, maximum delta is 0.214975557953470
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.311516704115279 Change is 0.000006782045344
Root 2 : 3.156538624710309 Change is -0.000000011677099
Root 3 : 9.713106201337073 Change is -0.000000095786197
Root 4 : 10.671465457004470 Change is -0.000000250682745
Root 5 : 11.628069646680650 Change is -0.000000046880275
Root 6 : 12.041044284440640 Change is -0.000000640088396
Root 7 : 12.604438692830820 Change is -0.000000285819289
Root 8 : 14.191422505779230 Change is -0.000000082992679
Root 9 : 14.191422505779790 Change is -0.000000082993398
Root 10 : 14.470858592047180 Change is -0.000000098631000
Iteration 4 Dimension 54 NMult 52 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 0.372147225703186
Root 9 not converged, maximum delta is 0.372147225706508
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.311516704115403 Change is -0.000000000000125
Root 2 : 3.156538624710231 Change is -0.000000000000078
Root 3 : 9.713106201337039 Change is -0.000000000000033
Root 4 : 10.671465457004490 Change is 0.000000000000017
Root 5 : 11.628069646680980 Change is 0.000000000000332
Root 6 : 12.041044284440600 Change is -0.000000000000033
Root 7 : 12.604438692830810 Change is -0.000000000000006
Root 8 : 14.191422505518690 Change is -0.000000000260540
Root 9 : 14.191422505522570 Change is -0.000000000257220
Root 10 : 14.470858592047050 Change is -0.000000000000130
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.309 Y2= 0.309 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= 1.546 Y2= 0.546 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= 1.003 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= 1.012 Y2= 0.012 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= 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= 1.021 Y2= 0.021 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= 1.001 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= 8 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= 9 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0541 4.2192 0.3263
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5371 0.2885 0.0851
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.2260 0.0511 0.2936
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1886 0.0356 0.0536
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.2601 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 -0.7979 -0.7979 0.0188 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.0516 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 0.2315 0.2315 3.2895 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4643 0.4643 0.3095
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1013 0.1013 0.0675
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.3115 eV -536.38 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.80510
1B -> 2B 0.80510
1A <- 2A 0.39131
1B <- 2B -0.39131
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.988209752490
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 3.1565 eV 392.79 nm f=0.3263 <S**2>=0.000
1A -> 2A 0.87760
1B -> 2B 0.87760
1A <- 2A -0.51994
1B <- 2B -0.51994
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.7131 eV 127.65 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69817
1A -> 5A -0.10771
1B -> 3B 0.69817
1B -> 5B 0.10771
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6715 eV 116.18 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10163
1A -> 4A 0.70223
1B -> 2B 0.10163
1B -> 4B -0.70223
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.6281 eV 106.62 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70609
1B -> 3B 0.70609
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.0410 eV 102.97 nm f=0.0851 <S**2>=0.000
1A -> 4A 0.70754
1B -> 4B 0.70754
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.6044 eV 98.37 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.10719
1A -> 5A 0.69912
1B -> 3B 0.10719
1B -> 5B -0.69912
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.1914 eV 87.37 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70712
1B -> 7B 0.70712
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.1914 eV 87.37 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70712
1B -> 6B 0.70712
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.4709 eV 85.68 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70578
1B -> 5B 0.70578
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:44:40 2021, MaxMem= 33554432 cpu: 5.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 50 5.669178
Leave Link 108 at Mon Jan 11 09:44:40 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 3.000000( 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 Mon Jan 11 09:44:40 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 0.1763924029 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:44:40 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 Mon Jan 11 09:44:40 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:44:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:44:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:44:41 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=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=-0.900896272421586
DIIS: error= 3.00D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.900896272421586 IErMin= 1 ErrMin= 3.00D-04
ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-06 BMatP= 2.87D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.302 Goal= None Shift= 0.000
Gap= 1.302 Goal= None Shift= 0.000
RMSDP=3.33D-05 MaxDP=7.51D-04 OVMax= 1.16D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.900897992951363 Delta-E= -0.000001720530 Rises=F Damp=F
DIIS: error= 1.13D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.900897992951363 IErMin= 2 ErrMin= 1.13D-05
ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 2.87D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.250D-01 0.103D+01
Coeff: -0.250D-01 0.103D+01
Gap= 0.115 Goal= None Shift= 0.000
Gap= 0.115 Goal= None Shift= 0.000
RMSDP=3.32D-06 MaxDP=7.62D-05 DE=-1.72D-06 OVMax= 6.83D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.900897145908828 Delta-E= 0.000000847043 Rises=F Damp=F
DIIS: error= 9.09D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.900897145908828 IErMin= 1 ErrMin= 9.09D-05
ErrMax= 9.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 3.07D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.115 Goal= None Shift= 0.000
Gap= 0.115 Goal= None Shift= 0.000
RMSDP=3.32D-06 MaxDP=7.62D-05 DE= 8.47D-07 OVMax= 4.87D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.900897165490433 Delta-E= -0.000000019582 Rises=F Damp=F
DIIS: error= 2.42D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.900897165490433 IErMin= 2 ErrMin= 2.42D-06
ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 3.07D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.223D-01 0.102D+01
Coeff: -0.223D-01 0.102D+01
Gap= 0.115 Goal= None Shift= 0.000
Gap= 0.115 Goal= None Shift= 0.000
RMSDP=4.48D-07 MaxDP=8.77D-06 DE=-1.96D-08 OVMax= 3.31D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.900897164907366 Delta-E= 0.000000000583 Rises=F Damp=F
DIIS: error= 6.60D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.900897165490433 IErMin= 2 ErrMin= 2.42D-06
ErrMax= 6.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-10 BMatP= 2.94D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.167D-01 0.751D+00 0.266D+00
Coeff: -0.167D-01 0.751D+00 0.266D+00
Gap= 0.115 Goal= None Shift= 0.000
Gap= 0.115 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV.
RMSDP=2.39D-07 MaxDP=5.15D-06 DE= 5.83D-10 OVMax= 3.02D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.900897165571402 Delta-E= -0.000000000664 Rises=F Damp=F
DIIS: error= 1.20D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.900897165571402 IErMin= 4 ErrMin= 1.20D-06
ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 2.94D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.147D-02-0.758D-01 0.147D+00 0.928D+00
Coeff: 0.147D-02-0.758D-01 0.147D+00 0.928D+00
Gap= 0.115 Goal= None Shift= 0.000
Gap= 0.115 Goal= None Shift= 0.000
RMSDP=4.22D-08 MaxDP=1.13D-06 DE=-6.64D-10 OVMax= 4.65D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.900897165594129 Delta-E= -0.000000000023 Rises=F Damp=F
DIIS: error= 3.41D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.900897165594129 IErMin= 5 ErrMin= 3.41D-09
ErrMax= 3.41D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-16 BMatP= 2.71D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.766D-04 0.407D-02-0.108D-01-0.655D-01 0.107D+01
Coeff: -0.766D-04 0.407D-02-0.108D-01-0.655D-01 0.107D+01
Gap= 0.115 Goal= None Shift= 0.000
Gap= 0.115 Goal= None Shift= 0.000
RMSDP=8.96D-10 MaxDP=2.12D-08 DE=-2.27D-11 OVMax= 1.57D-08
SCF Done: E(UBHandHLYP) = -0.900897165594 A.U. after 7 cycles
NFock= 7 Conv=0.90D-09 -V/T= 2.2040
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.482794639594D-01 PE=-2.116872902608D+00 EE= 2.913038701916D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:44:42 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 0.12375849D+02
**** Warning!!: The largest beta MO coefficient is 0.12375849D+02
Leave Link 801 at Mon Jan 11 09:44:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.254411222960013
Root 2 : 3.064168374773003
Root 3 : 9.640577855327004
Root 4 : 10.645242147406690
Root 5 : 11.567521488707040
Root 6 : 12.016208221840340
Root 7 : 12.676977226205770
Root 8 : 14.217741466536220
Root 9 : 14.217741466537350
Root 10 : 14.514448904992760
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001004624397743
Root 4 not converged, maximum delta is 0.001130441988860
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001106721412614
Root 7 not converged, maximum delta is 0.001372558723183
Root 8 not converged, maximum delta is 0.018002186187698
Root 9 not converged, maximum delta is 0.018002186186834
Root 10 not converged, maximum delta is 0.001160463030770
Excitation Energies [eV] at current iteration:
Root 1 : -2.254431254527750 Change is -0.000020031567737
Root 2 : 3.064115716801681 Change is -0.000052657971323
Root 3 : 9.640405577039161 Change is -0.000172278287843
Root 4 : 10.644978466527650 Change is -0.000263680879047
Root 5 : 11.567420116945710 Change is -0.000101371761337
Root 6 : 12.015948195370210 Change is -0.000260026470138
Root 7 : 12.676414793515820 Change is -0.000562432689943
Root 8 : 14.217672603360570 Change is -0.000068863175652
Root 9 : 14.217672603361700 Change is -0.000068863175646
Root 10 : 14.514042145395770 Change is -0.000406759596997
Iteration 3 Dimension 54 NMult 40 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 0.284148417816134
Root 9 not converged, maximum delta is 0.284148417809924
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.254428201999544 Change is 0.000003052528206
Root 2 : 3.064115710510307 Change is -0.000000006291374
Root 3 : 9.640405324128420 Change is -0.000000252910741
Root 4 : 10.644978215758320 Change is -0.000000250769329
Root 5 : 11.567420042887550 Change is -0.000000074058159
Root 6 : 12.015947478460160 Change is -0.000000716910043
Root 7 : 12.676414446605050 Change is -0.000000346910774
Root 8 : 14.217672497407920 Change is -0.000000105952649
Root 9 : 14.217672497408660 Change is -0.000000105953039
Root 10 : 14.514041778455430 Change is -0.000000366940339
Iteration 4 Dimension 56 NMult 54 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 0.085622216963347
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.085622216966757
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.254428201999489 Change is 0.000000000000055
Root 2 : 3.064115710510173 Change is -0.000000000000134
Root 3 : 9.640405324128350 Change is -0.000000000000069
Root 4 : 10.644978215758300 Change is -0.000000000000015
Root 5 : 11.567420042887320 Change is -0.000000000000227
Root 6 : 12.015947478460140 Change is -0.000000000000027
Root 7 : 12.676414446605040 Change is -0.000000000000014
Root 8 : 14.217672497099030 Change is -0.000000000309630
Root 9 : 14.217672497100770 Change is -0.000000000307143
Root 10 : 14.514041778455130 Change is -0.000000000000299
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.333 Y2= 0.333 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= 1.577 Y2= 0.577 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= 1.003 Y2= 0.003 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= 1.012 Y2= 0.012 X2-Y2-1= 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= 1.022 Y2= 0.022 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= 7 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= 8 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= 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= 2.000 S2= 2.000
ExtSpn: IState= 10 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0520 4.2107 0.3161
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5459 0.2980 0.0877
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.2185 0.0477 0.2826
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1907 0.0364 0.0549
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.2385 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 -0.7868 -0.7868 0.0784 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.0809 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 0.2434 0.2434 3.3534 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4483 0.4483 0.2989
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1041 0.1041 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
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.2544 eV -549.96 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.81279
1B -> 2B 0.81279
1A <- 2A 0.40662
1B <- 2B -0.40662
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.983745881174
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 3.0641 eV 404.63 nm f=0.3161 <S**2>=0.000
1A -> 2A 0.88642
1B -> 2B 0.88642
1A <- 2A -0.53465
1B <- 2B -0.53465
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.6404 eV 128.61 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69931
1A -> 5A -0.10039
1B -> 3B 0.69931
1B -> 5B 0.10039
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6450 eV 116.47 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10122
1A -> 4A 0.70240
1B -> 2B 0.10122
1B -> 4B -0.70240
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.5674 eV 107.18 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70618
1B -> 3B 0.70618
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.0159 eV 103.18 nm f=0.0877 <S**2>=0.000
1A -> 4A 0.70757
1B -> 4B 0.70757
1A <- 2A -0.10018
1B <- 2B -0.10018
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.6764 eV 97.81 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70018
1B -> 5B -0.70018
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.2177 eV 87.20 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70241
1B -> 6B 0.70241
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2177 eV 87.20 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70241
1B -> 7B -0.70241
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.5140 eV 85.42 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70583
1B -> 5B 0.70583
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 5.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 51 5.763665
Leave Link 108 at Mon Jan 11 09:44:49 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 3.050000( 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 Mon Jan 11 09:44:49 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=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:44:49 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 Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=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=-0.898638290975692
DIIS: error= 2.77D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.898638290975692 IErMin= 1 ErrMin= 2.77D-04
ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 2.61D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.291 Goal= None Shift= 0.000
Gap= 1.291 Goal= None Shift= 0.000
RMSDP=3.16D-05 MaxDP=7.12D-04 OVMax= 1.10D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.898639828634156 Delta-E= -0.000001537658 Rises=F Damp=F
DIIS: error= 1.10D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.898639828634156 IErMin= 2 ErrMin= 1.10D-05
ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.61D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.250D-01 0.103D+01
Coeff: -0.250D-01 0.103D+01
Gap= 0.112 Goal= None Shift= 0.000
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=3.11D-06 MaxDP=7.05D-05 DE=-1.54D-06 OVMax= 6.40D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.898640743277715 Delta-E= -0.000000914644 Rises=F Damp=F
DIIS: error= 1.01D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.898640743277715 IErMin= 1 ErrMin= 1.01D-04
ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 3.78D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.112 Goal= None Shift= 0.000
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=3.11D-06 MaxDP=7.05D-05 DE=-9.15D-07 OVMax= 4.90D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.898640763918539 Delta-E= -0.000000020641 Rises=F Damp=F
DIIS: error= 2.14D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.898640763918539 IErMin= 2 ErrMin= 2.14D-06
ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 3.78D-07
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= 0.112 Goal= None Shift= 0.000
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=3.25D-07 MaxDP=5.58D-06 DE=-2.06D-08 OVMax= 5.03D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.898640763971148 Delta-E= -0.000000000053 Rises=F Damp=F
DIIS: error= 8.94D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.898640763971148 IErMin= 3 ErrMin= 8.94D-08
ErrMax= 8.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-13 BMatP= 2.25D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.181D-02-0.105D+00 0.110D+01
Coeff: 0.181D-02-0.105D+00 0.110D+01
Gap= 0.112 Goal= None Shift= 0.000
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=3.16D-08 MaxDP=7.28D-07 DE=-5.26D-11 OVMax= 5.60D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.898640763971581 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.24D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.898640763971581 IErMin= 4 ErrMin= 3.24D-09
ErrMax= 3.24D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-16 BMatP= 8.62D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.742D-04 0.445D-02-0.629D-01 0.106D+01
Coeff: -0.742D-04 0.445D-02-0.629D-01 0.106D+01
Gap= 0.112 Goal= None Shift= 0.000
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=9.72D-10 MaxDP=2.29D-08 DE=-4.32D-13 OVMax= 1.68D-08
SCF Done: E(UBHandHLYP) = -0.898640763972 A.U. after 6 cycles
NFock= 6 Conv=0.97D-09 -V/T= 2.1976
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.503736022850D-01 PE=-2.111325644819D+00 EE= 2.888105544341D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:44:51 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 0.12382974D+02
**** Warning!!: The largest beta MO coefficient is 0.12382974D+02
Leave Link 801 at Mon Jan 11 09:44:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.197997065196772
Root 2 : 2.974407412973209
Root 3 : 9.570489850004369
Root 4 : 10.620035500900460
Root 5 : 11.505601156561330
Root 6 : 11.992834147803910
Root 7 : 12.759293870302290
Root 8 : 14.242025572313000
Root 9 : 14.242025572314600
Root 10 : 14.573390997093130
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001207174843757
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001155401713133
Root 7 not converged, maximum delta is 0.001451322294662
Root 8 not converged, maximum delta is 0.017648619143472
Root 9 not converged, maximum delta is 0.017648619143266
Root 10 not converged, maximum delta is 0.001053461807570
Excitation Energies [eV] at current iteration:
Root 1 : -2.198017997965162 Change is -0.000020932768391
Root 2 : 2.974356171913648 Change is -0.000051241059562
Root 3 : 9.570345492292534 Change is -0.000144357711834
Root 4 : 10.619760717552650 Change is -0.000274783347815
Root 5 : 11.505524030604810 Change is -0.000077125956521
Root 6 : 11.992575239061180 Change is -0.000258908742726
Root 7 : 12.758778463960280 Change is -0.000515406342010
Root 8 : 14.241921380656290 Change is -0.000104191656717
Root 9 : 14.241921380657880 Change is -0.000104191656717
Root 10 : 14.573008725224440 Change is -0.000382271868682
Iteration 3 Dimension 52 NMult 40 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 0.454017504194511
Root 9 not converged, maximum delta is 0.454017504195673
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.198015240588410 Change is 0.000002757376752
Root 2 : 2.974356168131421 Change is -0.000000003782226
Root 3 : 9.570345370930498 Change is -0.000000121362036
Root 4 : 10.619760457484140 Change is -0.000000260068512
Root 5 : 11.505523960897310 Change is -0.000000069707505
Root 6 : 11.992574623814710 Change is -0.000000615246473
Root 7 : 12.758778273896670 Change is -0.000000190063608
Root 8 : 14.241921165521680 Change is -0.000000215134611
Root 9 : 14.241921165521890 Change is -0.000000215135994
Root 10 : 14.573008451686750 Change is -0.000000273537695
Iteration 4 Dimension 54 NMult 52 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 0.151370039525943
Root 9 not converged, maximum delta is 0.151370039527982
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.198015240588335 Change is 0.000000000000075
Root 2 : 2.974356168131560 Change is 0.000000000000138
Root 3 : 9.570345370930525 Change is 0.000000000000026
Root 4 : 10.619760457484250 Change is 0.000000000000116
Root 5 : 11.505523960898070 Change is 0.000000000000757
Root 6 : 11.992574623814730 Change is 0.000000000000027
Root 7 : 12.758778273896610 Change is -0.000000000000065
Root 8 : 14.241921164580290 Change is -0.000000000941390
Root 9 : 14.241921164583110 Change is -0.000000000938770
Root 10 : 14.573008451686740 Change is -0.000000000000006
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.358 Y2= 0.358 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= 1.609 Y2= 0.609 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= 1.003 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= 4 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= 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= 1.022 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= 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= 2.000 S2= 2.000
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= 2.000 S2= 2.000
ExtSpn: IState= 9 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= 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= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0495 4.2003 0.3061
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5540 0.3069 0.0902
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.2111 0.0445 0.2717
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1925 0.0370 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
Ground to excited state transition 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
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 -1.2165 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 -0.7767 -0.7767 0.1310 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.1093 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 3.4184 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4326 0.4326 0.2884
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1066 0.1066 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
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.1980 eV -564.07 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.82069
1B -> 2B 0.82069
1A <- 2A 0.42196
1B <- 2B -0.42196
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.979416341276
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 2.9744 eV 416.84 nm f=0.3061 <S**2>=0.000
1A -> 2A 0.89548
1B -> 2B 0.89548
1A <- 2A -0.54950
1B <- 2B -0.54950
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.5703 eV 129.55 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70044
1B -> 3B 0.70044
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6198 eV 116.75 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10086
1A -> 4A 0.70256
1B -> 2B 0.10086
1B -> 4B -0.70256
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.5055 eV 107.76 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70629
1B -> 3B 0.70629
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9926 eV 103.38 nm f=0.0902 <S**2>=0.000
1A -> 4A 0.70760
1B -> 4B 0.70760
1A <- 2A -0.10068
1B <- 2B -0.10068
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.7588 eV 97.18 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70122
1B -> 5B -0.70122
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.2419 eV 87.06 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.69714
1A -> 7A -0.11842
1B -> 6B 0.69714
1B -> 7B 0.11842
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2419 eV 87.06 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.11842
1A -> 7A -0.69714
1B -> 6B -0.11842
1B -> 7B 0.69714
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.5730 eV 85.08 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70592
1B -> 5B 0.70592
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 5.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 52 5.858151
Leave Link 108 at Mon Jan 11 09:44:57 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 3.100000( 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 Mon Jan 11 09:44:57 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 0.1707023254 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:44:57 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=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=-0.896485469605809
DIIS: error= 2.55D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.896485469605809 IErMin= 1 ErrMin= 2.55D-04
ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 2.38D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.281 Goal= None Shift= 0.000
Gap= 1.281 Goal= None Shift= 0.000
RMSDP=2.95D-05 MaxDP=6.72D-04 OVMax= 1.04D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.896486839363538 Delta-E= -0.000001369758 Rises=F Damp=F
DIIS: error= 1.06D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.896486839363538 IErMin= 2 ErrMin= 1.06D-05
ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-09 BMatP= 2.38D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.256D-01 0.103D+01
Coeff: -0.256D-01 0.103D+01
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=2.90D-06 MaxDP=6.53D-05 DE=-1.37D-06 OVMax= 6.00D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.896488682446654 Delta-E= -0.000001843083 Rises=F Damp=F
DIIS: error= 1.10D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.896488682446654 IErMin= 1 ErrMin= 1.10D-04
ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 3.81D-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= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=2.90D-06 MaxDP=6.53D-05 DE=-1.84D-06 OVMax= 5.24D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.896488701742825 Delta-E= -0.000000019296 Rises=F Damp=F
DIIS: error= 2.24D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.896488701742825 IErMin= 2 ErrMin= 2.24D-06
ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 3.81D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.186D-01 0.102D+01
Coeff: -0.186D-01 0.102D+01
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=3.39D-07 MaxDP=7.70D-06 DE=-1.93D-08 OVMax= 5.64D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.896488701807126 Delta-E= -0.000000000064 Rises=F Damp=F
DIIS: error= 1.15D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.896488701807126 IErMin= 3 ErrMin= 1.15D-07
ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 2.34D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.158D-02-0.100D+00 0.110D+01
Coeff: 0.158D-02-0.100D+00 0.110D+01
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=3.98D-08 MaxDP=1.11D-06 DE=-6.43D-11 OVMax= 1.87D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.896488701805618 Delta-E= 0.000000000002 Rises=F Damp=F
DIIS: error= 3.71D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.896488701807126 IErMin= 3 ErrMin= 1.15D-07
ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 1.20D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.125D-02-0.791D-01 0.842D+00 0.236D+00
Coeff: 0.125D-02-0.791D-01 0.842D+00 0.236D+00
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=1.26D-08 MaxDP=2.75D-07 DE= 1.51D-12 OVMax= 1.59D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.896488701807745 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 4.13D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.896488701807745 IErMin= 5 ErrMin= 4.13D-08
ErrMax= 4.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-14 BMatP= 1.20D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.572D-04 0.379D-02-0.507D-01 0.938D-01 0.953D+00
Coeff: -0.572D-04 0.379D-02-0.507D-01 0.938D-01 0.953D+00
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=1.45D-09 MaxDP=3.96D-08 DE=-2.13D-12 OVMax= 1.59D-07
SCF Done: E(UBHandHLYP) = -0.896488701808 A.U. after 7 cycles
NFock= 7 Conv=0.14D-08 -V/T= 2.1914
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.524713776905D-01 PE=-2.106071815041D+00 EE= 2.864094101915D-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 0.12387920D+02
**** Warning!!: The largest beta MO coefficient is 0.12387920D+02
Leave Link 801 at Mon Jan 11 09:44:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.142311651350277
Root 2 : 2.887213885134848
Root 3 : 9.503505217624665
Root 4 : 10.596110164403700
Root 5 : 11.443249820619450
Root 6 : 11.971190264188240
Root 7 : 12.850026995077980
Root 8 : 14.264196673212880
Root 9 : 14.264196673215630
Root 10 : 14.645664867270240
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001389521960423
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001187466350878
Root 7 not converged, maximum delta is 0.001514168861435
Root 8 not converged, maximum delta is 0.152119059323650
Root 9 not converged, maximum delta is 0.152119059323689
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.142341340064822 Change is -0.000029688714545
Root 2 : 2.887163436861195 Change is -0.000050448273653
Root 3 : 9.503350639974663 Change is -0.000154577650003
Root 4 : 10.595812654673520 Change is -0.000297509730181
Root 5 : 11.443137120156720 Change is -0.000112700462727
Root 6 : 11.970928800520620 Change is -0.000261463667618
Root 7 : 12.849546823839720 Change is -0.000480171238259
Root 8 : 14.264112789569310 Change is -0.000083883643573
Root 9 : 14.264112789571910 Change is -0.000083883643724
Root 10 : 14.645316463052570 Change is -0.000348404217663
Iteration 3 Dimension 50 NMult 40 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 0.465015440734718
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.465015440734185
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.142337217203935 Change is 0.000004122860887
Root 2 : 2.887163434372274 Change is -0.000000002488921
Root 3 : 9.503350508214650 Change is -0.000000131760012
Root 4 : 10.595812393378380 Change is -0.000000261295137
Root 5 : 11.443137120157930 Change is 0.000000000001207
Root 6 : 11.970928236810790 Change is -0.000000563709826
Root 7 : 12.849546455576000 Change is -0.000000368263722
Root 8 : 14.264112668252930 Change is -0.000000121318974
Root 9 : 14.264112668252990 Change is -0.000000121316318
Root 10 : 14.645316463053780 Change is 0.000000000001205
Iteration 4 Dimension 52 NMult 50 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.245435835769917
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.245435835769467
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.142337217204088 Change is -0.000000000000153
Root 2 : 2.887163434372274 Change is 0.000000000000000
Root 3 : 9.503350508214711 Change is 0.000000000000060
Root 4 : 10.595812393378320 Change is -0.000000000000062
Root 5 : 11.443137120157930 Change is 0.000000000000000
Root 6 : 11.970928236810840 Change is 0.000000000000048
Root 7 : 12.849546455576030 Change is 0.000000000000026
Root 8 : 14.264112638773600 Change is -0.000000029479388
Root 9 : 14.264112638775510 Change is -0.000000029477425
Root 10 : 14.645316463053810 Change is 0.000000000000030
Iteration 5 Dimension 54 NMult 52 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 0.203947794655504
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.203947794655480
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.142337217204088 Change is 0.000000000000000
Root 2 : 2.887163434372302 Change is 0.000000000000029
Root 3 : 9.503350508214597 Change is -0.000000000000113
Root 4 : 10.595812393378350 Change is 0.000000000000023
Root 5 : 11.443137120157900 Change is -0.000000000000029
Root 6 : 11.970928236810830 Change is -0.000000000000014
Root 7 : 12.849546455576030 Change is 0.000000000000000
Root 8 : 14.264112638625210 Change is -0.000000000150298
Root 9 : 14.264112638625500 Change is -0.000000000148105
Root 10 : 14.645316463053740 Change is -0.000000000000073
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.385 Y2= 0.385 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= 1.642 Y2= 0.642 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= 1.003 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= 4 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= 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= 1.022 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= 7 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= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.001 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0464 4.1879 0.2962
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5614 0.3152 0.0925
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.2038 0.0415 0.2610
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1940 0.0376 0.0571
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.1939 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 -0.7676 -0.7676 0.1761 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.1367 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 0.2585 0.2585 3.4847 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4171 0.4171 0.2781
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.1423 eV -578.73 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.82881
1B -> 2B 0.82881
1A <- 2A 0.43732
1B <- 2B -0.43732
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.975218149314
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 2.8872 eV 429.43 nm f=0.2962 <S**2>=0.000
1A -> 2A 0.90479
1B -> 2B 0.90479
1A <- 2A -0.56451
1B <- 2B -0.56451
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.5034 eV 130.46 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70148
1B -> 3B 0.70148
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5958 eV 117.01 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10056
1A -> 4A 0.70272
1B -> 2B 0.10056
1B -> 4B -0.70272
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.4431 eV 108.35 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70642
1B -> 3B 0.70642
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9709 eV 103.57 nm f=0.0925 <S**2>=0.000
1A -> 4A 0.70763
1B -> 4B 0.70763
1A <- 2A -0.10120
1B <- 2B -0.10120
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.8495 eV 96.49 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70218
1B -> 5B -0.70218
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.2641 eV 86.92 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.57480
1A -> 7A 0.41186
1B -> 6B -0.42553
1B -> 7B 0.56475
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2641 eV 86.92 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.41186
1A -> 7A -0.57480
1B -> 6B 0.56475
1B -> 7B 0.42553
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.6453 eV 84.66 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70602
1B -> 5B 0.70602
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 53 5.952637
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.150000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.150000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 101.0743462 101.0743462
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1679927646 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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=-0.894433157954721
DIIS: error= 2.33D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.894433157954721 IErMin= 1 ErrMin= 2.33D-04
ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 2.16D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.272 Goal= None Shift= 0.000
Gap= 1.272 Goal= None Shift= 0.000
RMSDP=2.73D-05 MaxDP=6.31D-04 OVMax= 9.73D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.894434373205285 Delta-E= -0.000001215251 Rises=F Damp=F
DIIS: error= 1.02D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.894434373205285 IErMin= 2 ErrMin= 1.02D-05
ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-09 BMatP= 2.16D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.269D-01 0.103D+01
Coeff: -0.269D-01 0.103D+01
Gap= 0.107 Goal= None Shift= 0.000
Gap= 0.107 Goal= None Shift= 0.000
RMSDP=2.72D-06 MaxDP=6.04D-05 DE=-1.22D-06 OVMax= 5.63D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.894436038012538 Delta-E= -0.000001664807 Rises=F Damp=F
DIIS: error= 1.06D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.894436038012538 IErMin= 1 ErrMin= 1.06D-04
ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 3.23D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.107 Goal= None Shift= 0.000
Gap= 0.107 Goal= None Shift= 0.000
RMSDP=2.72D-06 MaxDP=6.04D-05 DE=-1.66D-06 OVMax= 6.23D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.894436056871524 Delta-E= -0.000000018859 Rises=F Damp=F
DIIS: error= 2.68D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.894436056871524 IErMin= 2 ErrMin= 2.68D-06
ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 3.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.202D-01 0.102D+01
Coeff: -0.202D-01 0.102D+01
Gap= 0.107 Goal= None Shift= 0.000
Gap= 0.107 Goal= None Shift= 0.000
RMSDP=4.68D-07 MaxDP=9.40D-06 DE=-1.89D-08 OVMax= 6.44D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.894436056960431 Delta-E= -0.000000000089 Rises=F Damp=F
DIIS: error= 1.42D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.894436056960431 IErMin= 3 ErrMin= 1.42D-07
ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 2.87D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.141D-02-0.903D-01 0.109D+01
Coeff: 0.141D-02-0.903D-01 0.109D+01
Gap= 0.107 Goal= None Shift= 0.000
Gap= 0.107 Goal= None Shift= 0.000
RMSDP=4.33D-08 MaxDP=9.00D-07 DE=-8.89D-11 OVMax= 6.25D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.894436056961040 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.26D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.894436056961040 IErMin= 4 ErrMin= 1.26D-08
ErrMax= 1.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-15 BMatP= 1.30D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.401D-04 0.305D-02-0.492D-01 0.105D+01
Coeff: -0.401D-04 0.305D-02-0.492D-01 0.105D+01
Gap= 0.107 Goal= None Shift= 0.000
Gap= 0.107 Goal= None Shift= 0.000
RMSDP=2.22D-09 MaxDP=6.00D-08 DE=-6.09D-13 OVMax= 2.48D-07
SCF Done: E(UBHandHLYP) = -0.894436056961 A.U. after 6 cycles
NFock= 6 Conv=0.22D-08 -V/T= 2.1854
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.545660002271D-01 PE=-2.101091519369D+00 EE= 2.840966975496D-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 0.12390653D+02
**** Warning!!: The largest beta MO coefficient is 0.12390653D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.087426599667550
Root 2 : 2.802495772601516
Root 3 : 9.439867866708532
Root 4 : 10.573446597796580
Root 5 : 11.381129957458760
Root 6 : 11.951301353928950
Root 7 : 12.947100867917390
Root 8 : 14.284285306488430
Root 9 : 14.284285306490380
Root 10 : 14.728699021884480
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001385522227288
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001193482734826
Root 7 not converged, maximum delta is 0.001582551338446
Root 8 not converged, maximum delta is 0.211610274057717
Root 9 not converged, maximum delta is 0.211610274057660
Root 10 not converged, maximum delta is 0.001348198179043
Excitation Energies [eV] at current iteration:
Root 1 : -2.087450050857345 Change is -0.000023451189795
Root 2 : 2.802445871371193 Change is -0.000049901230323
Root 3 : 9.439737041967742 Change is -0.000130824740789
Root 4 : 10.573153235140670 Change is -0.000293362655916
Root 5 : 11.380993956266310 Change is -0.000136001192450
Root 6 : 11.951036665913860 Change is -0.000264688015085
Root 7 : 12.946639586525870 Change is -0.000461281391522
Root 8 : 14.284214340215900 Change is -0.000070966272535
Root 9 : 14.284214340217790 Change is -0.000070966272598
Root 10 : 14.728277708917140 Change is -0.000421312967346
Iteration 3 Dimension 52 NMult 40 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 0.038963652402952
Root 9 not converged, maximum delta is 0.038963652402880
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.087446566484075 Change is 0.000003484373270
Root 2 : 2.802445869497061 Change is -0.000000001874132
Root 3 : 9.439736959414290 Change is -0.000000082553452
Root 4 : 10.573152969779860 Change is -0.000000265360806
Root 5 : 11.380993884229020 Change is -0.000000072037299
Root 6 : 11.951036474513510 Change is -0.000000191400348
Root 7 : 12.946638811127450 Change is -0.000000775398418
Root 8 : 14.284214259560130 Change is -0.000000080655764
Root 9 : 14.284214259562010 Change is -0.000000080655776
Root 10 : 14.728277439388510 Change is -0.000000269528625
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= 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= 1.677 Y2= 0.677 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= 1.003 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= 4 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= 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= 1.022 Y2= 0.022 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= 1.001 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= 8 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= 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0430 4.1737 0.2866
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5682 0.3229 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
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 -0.1967 0.0387 0.2505
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1954 0.0382 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
Ground to excited state transition 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
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 -1.1710 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 -0.7597 -0.7597 0.2133 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.1629 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 0.2622 0.2622 3.5521 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4019 0.4019 0.2679
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.0874 eV -593.95 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.83715
1B -> 2B 0.83715
1A <- 2A 0.45274
1B <- 2B -0.45274
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.971148310082
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 2.8024 eV 442.41 nm f=0.2866 <S**2>=0.000
1A -> 2A 0.91435
1B -> 2B 0.91435
1A <- 2A -0.57968
1B <- 2B -0.57968
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.4397 eV 131.34 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70240
1B -> 3B 0.70240
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5732 eV 117.26 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10030
1A -> 4A 0.70286
1B -> 2B 0.10030
1B -> 4B -0.70286
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.3810 eV 108.94 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70656
1B -> 3B 0.70656
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9510 eV 103.74 nm f=0.0945 <S**2>=0.000
1A -> 4A 0.70766
1B -> 4B 0.70766
1A <- 2A -0.10173
1B <- 2B -0.10173
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.9466 eV 95.77 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70303
1B -> 5B -0.70303
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.2842 eV 86.80 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.11032
1A -> 7A 0.69846
1B -> 6B -0.69846
1B -> 7B 0.11032
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2842 eV 86.80 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.69846
1A -> 7A -0.11032
1B -> 6B 0.11032
1B -> 7B 0.69846
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.7283 eV 84.18 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70613
1B -> 5B 0.70613
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 4.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 54 6.047124
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.200000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.200000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 97.9404493 97.9404493
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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 0.1653678777 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:45:12 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 Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:45:13 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=-0.892476563360230
DIIS: error= 2.14D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.892476563360230 IErMin= 1 ErrMin= 2.14D-04
ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 1.96D-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= 1.264 Goal= None Shift= 0.000
Gap= 1.264 Goal= None Shift= 0.000
RMSDP=2.55D-05 MaxDP=5.90D-04 OVMax= 9.12D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.892477639671154 Delta-E= -0.000001076311 Rises=F Damp=F
DIIS: error= 9.83D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.892477639671154 IErMin= 2 ErrMin= 9.83D-06
ErrMax= 9.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-09 BMatP= 1.96D-06
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= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=2.55D-06 MaxDP=5.64D-05 DE=-1.08D-06 OVMax= 5.30D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.892478118934336 Delta-E= -0.000000479263 Rises=F Damp=F
DIIS: error= 8.72D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.892478118934336 IErMin= 1 ErrMin= 8.72D-05
ErrMax= 8.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 2.64D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=2.55D-06 MaxDP=5.64D-05 DE=-4.79D-07 OVMax= 8.05D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.892478142576456 Delta-E= -0.000000023642 Rises=F Damp=F
DIIS: error= 3.47D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.892478142576456 IErMin= 2 ErrMin= 3.47D-06
ErrMax= 3.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 2.64D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.252D-01 0.103D+01
Coeff: -0.252D-01 0.103D+01
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=8.57D-07 MaxDP=2.06D-05 DE=-2.36D-08 OVMax= 6.86D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.892478139681681 Delta-E= 0.000000002895 Rises=F Damp=F
DIIS: error= 1.43D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.892478142576456 IErMin= 2 ErrMin= 3.47D-06
ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-09 BMatP= 6.22D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.207D-01 0.794D+00 0.227D+00
Coeff: -0.207D-01 0.794D+00 0.227D+00
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=4.96D-07 MaxDP=1.09D-05 DE= 2.89D-09 OVMax= 6.24D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.892478142829779 Delta-E= -0.000000003148 Rises=F Damp=F
DIIS: error= 1.95D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.892478142829779 IErMin= 4 ErrMin= 1.95D-06
ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-11 BMatP= 6.22D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-02-0.612D-01 0.114D+00 0.946D+00
Coeff: 0.113D-02-0.612D-01 0.114D+00 0.946D+00
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=6.94D-08 MaxDP=1.74D-06 DE=-3.15D-09 OVMax= 7.47D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.892478142889350 Delta-E= -0.000000000060 Rises=F Damp=F
DIIS: error= 4.13D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.892478142889350 IErMin= 5 ErrMin= 4.13D-09
ErrMax= 4.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-15 BMatP= 7.19D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.519D-04 0.347D-02-0.835D-02-0.673D-01 0.107D+01
Coeff: -0.519D-04 0.347D-02-0.835D-02-0.673D-01 0.107D+01
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=9.82D-10 MaxDP=2.20D-08 DE=-5.96D-11 OVMax= 1.77D-08
SCF Done: E(UBHandHLYP) = -0.892478142889 A.U. after 7 cycles
NFock= 7 Conv=0.98D-09 -V/T= 2.1795
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.566513557448D-01 PE=-2.096366199873D+00 EE= 2.818688235542D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:45:14 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 0.12391290D+02
**** Warning!!: The largest beta MO coefficient is 0.12391290D+02
Leave Link 801 at Mon Jan 11 09:45:14 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -2.033370391792918
Root 2 : 2.720172442068185
Root 3 : 9.379854975797555
Root 4 : 10.552091182701250
Root 5 : 11.319905627341500
Root 6 : 11.933229995285510
Root 7 : 13.048407487270320
Root 8 : 14.302263114195070
Root 9 : 14.302263114197320
Root 10 : 14.819494637535440
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001366559923792
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001268934993334
Root 7 not converged, maximum delta is 0.001564850205099
Root 8 not converged, maximum delta is 0.119163802089941
Root 9 not converged, maximum delta is 0.119163802089852
Root 10 not converged, maximum delta is 0.001421962486939
Excitation Energies [eV] at current iteration:
Root 1 : -2.033390147657700 Change is -0.000019755864781
Root 2 : 2.720115904121019 Change is -0.000056537947167
Root 3 : 9.379726986143716 Change is -0.000127989653840
Root 4 : 10.551804680121260 Change is -0.000286502579996
Root 5 : 11.319766913834850 Change is -0.000138713506653
Root 6 : 11.932934787225040 Change is -0.000295208060470
Root 7 : 13.047927529869560 Change is -0.000479957400754
Root 8 : 14.302214728723220 Change is -0.000048385471852
Root 9 : 14.302214728725340 Change is -0.000048385471988
Root 10 : 14.819079900864300 Change is -0.000414736671142
Iteration 3 Dimension 52 NMult 40 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 0.343366042400439
Root 9 not converged, maximum delta is 0.343366042399395
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.033387105056105 Change is 0.000003042601595
Root 2 : 2.720115900263415 Change is -0.000000003857604
Root 3 : 9.379726914567724 Change is -0.000000071575991
Root 4 : 10.551804396614650 Change is -0.000000283506609
Root 5 : 11.319766822606710 Change is -0.000000091228140
Root 6 : 11.932934628352910 Change is -0.000000158872126
Root 7 : 13.047927071787950 Change is -0.000000458081618
Root 8 : 14.302214617946750 Change is -0.000000110776468
Root 9 : 14.302214617948450 Change is -0.000000110776888
Root 10 : 14.819079504193790 Change is -0.000000396670510
Iteration 4 Dimension 54 NMult 52 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 0.155391713085737
Root 9 not converged, maximum delta is 0.155391713085453
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.033387105056226 Change is -0.000000000000121
Root 2 : 2.720115900263203 Change is -0.000000000000212
Root 3 : 9.379726914567769 Change is 0.000000000000044
Root 4 : 10.551804396614680 Change is 0.000000000000032
Root 5 : 11.319766822606910 Change is 0.000000000000204
Root 6 : 11.932934628352930 Change is 0.000000000000021
Root 7 : 13.047927071788030 Change is 0.000000000000083
Root 8 : 14.302214614460370 Change is -0.000000003486376
Root 9 : 14.302214614463940 Change is -0.000000003484506
Root 10 : 14.819079504193830 Change is 0.000000000000039
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.441 Y2= 0.441 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= 1.713 Y2= 0.713 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= 1.003 Y2= 0.003 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= 1.013 Y2= 0.013 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=-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= 1.022 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= 7 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= 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= 2.000 S2= 2.000
ExtSpn: IState= 9 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0390 4.1577 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 -0.5743 0.3299 0.0964
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.1898 0.0360 0.2402
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1964 0.0386 0.0587
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.1476 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 -0.7529 -0.7529 0.2429 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.1879 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 0.2635 0.2635 3.6206 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3870 0.3870 0.2580
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1128 0.1128 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
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -2.0334 eV -609.74 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.84572
1B -> 2B 0.84572
1A <- 2A 0.46821
1B <- 2B -0.46821
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.967203747272
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 2.7201 eV 455.80 nm f=0.2771 <S**2>=0.000
1A -> 2A 0.92416
1B -> 2B 0.92416
1A <- 2A -0.59501
1B <- 2B -0.59501
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.3797 eV 132.18 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70319
1B -> 3B 0.70319
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5518 eV 117.50 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10010
1A -> 4A 0.70301
1B -> 2B 0.10010
1B -> 4B -0.70301
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.3198 eV 109.53 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70670
1B -> 3B 0.70670
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9329 eV 103.90 nm f=0.0964 <S**2>=0.000
1A -> 2A 0.10010
1A -> 4A 0.70768
1B -> 2B 0.10010
1B -> 4B 0.70768
1A <- 2A -0.10226
1B <- 2B -0.10226
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.0479 eV 95.02 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70375
1B -> 5B -0.70375
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3022 eV 86.69 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.68552
1A -> 7A 0.17345
1B -> 6B -0.17033
1B -> 7B -0.68630
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3022 eV 86.69 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.17345
1A -> 7A -0.68552
1B -> 6B 0.68630
1B -> 7B -0.17033
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.8191 eV 83.67 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70625
1B -> 5B 0.70625
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 55 6.141610
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.250000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.250000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 94.9500782 94.9500782
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1628237565 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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=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=-0.890610800090245
DIIS: error= 1.97D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.890610800090245 IErMin= 1 ErrMin= 1.97D-04
ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 1.82D-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= 1.257 Goal= None Shift= 0.000
Gap= 1.257 Goal= None Shift= 0.000
RMSDP=2.46D-05 MaxDP=5.51D-04 OVMax= 8.54D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.890611754848457 Delta-E= -0.000000954758 Rises=F Damp=F
DIIS: error= 9.39D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.890611754848457 IErMin= 2 ErrMin= 9.39D-06
ErrMax= 9.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-09 BMatP= 1.82D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.298D-01 0.103D+01
Coeff: -0.298D-01 0.103D+01
Gap= 0.101 Goal= None Shift= 0.000
Gap= 0.101 Goal= None Shift= 0.000
RMSDP=2.41D-06 MaxDP=5.18D-05 DE=-9.55D-07 OVMax= 4.97D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.890610453748493 Delta-E= 0.000001301100 Rises=F Damp=F
DIIS: error= 6.23D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.890610453748493 IErMin= 1 ErrMin= 6.23D-05
ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 2.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.101 Goal= None Shift= 0.000
Gap= 0.101 Goal= None Shift= 0.000
RMSDP=2.41D-06 MaxDP=5.18D-05 DE= 1.30D-06 OVMax= 9.68D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.890610488909000 Delta-E= -0.000000035161 Rises=F Damp=F
DIIS: error= 2.82D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.890610488909000 IErMin= 2 ErrMin= 2.82D-06
ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-10 BMatP= 2.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.338D-01 0.103D+01
Coeff: -0.338D-01 0.103D+01
Gap= 0.101 Goal= None Shift= 0.000
Gap= 0.101 Goal= None Shift= 0.000
RMSDP=8.52D-07 MaxDP=1.14D-05 DE=-3.52D-08 OVMax= 8.31D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.890610489069528 Delta-E= -0.000000000161 Rises=F Damp=F
DIIS: error= 1.35D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.890610489069528 IErMin= 3 ErrMin= 1.35D-07
ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 5.36D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.169D-02-0.673D-01 0.107D+01
Coeff: 0.169D-02-0.673D-01 0.107D+01
Gap= 0.101 Goal= None Shift= 0.000
Gap= 0.101 Goal= None Shift= 0.000
RMSDP=4.27D-08 MaxDP=7.00D-07 DE=-1.61D-10 OVMax= 5.75D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.890610489070106 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 5.23D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.890610489070106 IErMin= 4 ErrMin= 5.23D-09
ErrMax= 5.23D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-15 BMatP= 1.34D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.655D-04 0.331D-02-0.722D-01 0.107D+01
Coeff: -0.655D-04 0.331D-02-0.722D-01 0.107D+01
Gap= 0.101 Goal= None Shift= 0.000
Gap= 0.101 Goal= None Shift= 0.000
RMSDP=1.27D-09 MaxDP=2.55D-08 DE=-5.78D-13 OVMax= 2.28D-08
SCF Done: E(UBHandHLYP) = -0.890610489070 A.U. after 6 cycles
NFock= 6 Conv=0.13D-08 -V/T= 2.1738
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.587219188006D-01 PE=-2.091878487901D+00 EE= 2.797223235412D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:45:20 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 0.12390066D+02
**** Warning!!: The largest beta MO coefficient is 0.12390066D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 8 was old state 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -1.980181808324580
Root 2 : 2.640142877014808
Root 3 : 9.323586479120175
Root 4 : 10.532094741527260
Root 5 : 11.260178062031120
Root 6 : 11.916968811338960
Root 7 : 13.151775336909440
Root 8 : 14.318181402836760
Root 9 : 14.318181402838960
Root 10 : 14.915318261715680
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001340867812695
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001206370863488
Root 7 not converged, maximum delta is 0.001500428898878
Root 8 not converged, maximum delta is 0.200547090954849
Root 9 not converged, maximum delta is 0.200547090954517
Root 10 not converged, maximum delta is 0.001472523614755
Excitation Energies [eV] at current iteration:
Root 1 : -1.980198774957626 Change is -0.000016966633046
Root 2 : 2.640090490847771 Change is -0.000052386167037
Root 3 : 9.323461170845384 Change is -0.000125308274791
Root 4 : 10.531792940220440 Change is -0.000301801306816
Root 5 : 11.260039637789620 Change is -0.000138424241498
Root 6 : 11.916665645026650 Change is -0.000303166312315
Root 7 : 13.151305170249790 Change is -0.000470166659644
Root 8 : 14.318123526162680 Change is -0.000057876674077
Root 9 : 14.318123526164560 Change is -0.000057876674407
Root 10 : 14.914912389324020 Change is -0.000405872391655
Iteration 3 Dimension 52 NMult 40 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 0.141859806529442
Root 9 not converged, maximum delta is 0.141859806530850
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.980196281606399 Change is 0.000002493351227
Root 2 : 2.640090489060815 Change is -0.000000001786956
Root 3 : 9.323461119887767 Change is -0.000000050957616
Root 4 : 10.531792612345760 Change is -0.000000327874685
Root 5 : 11.260039540265440 Change is -0.000000097524176
Root 6 : 11.916665492233970 Change is -0.000000152792679
Root 7 : 13.151304552892870 Change is -0.000000617356928
Root 8 : 14.318123431665500 Change is -0.000000094497182
Root 9 : 14.318123431666700 Change is -0.000000094497858
Root 10 : 14.914911956460030 Change is -0.000000432863992
Iteration 4 Dimension 54 NMult 52 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 0.081507657966777
Root 9 not converged, maximum delta is 0.081507657967359
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.980196281606378 Change is 0.000000000000021
Root 2 : 2.640090489060472 Change is -0.000000000000343
Root 3 : 9.323461119887783 Change is 0.000000000000017
Root 4 : 10.531792612345780 Change is 0.000000000000017
Root 5 : 11.260039540265750 Change is 0.000000000000307
Root 6 : 11.916665492234020 Change is 0.000000000000048
Root 7 : 13.151304552892820 Change is -0.000000000000050
Root 8 : 14.318123430737760 Change is -0.000000000927741
Root 9 : 14.318123430740390 Change is -0.000000000926312
Root 10 : 14.914911956460240 Change is 0.000000000000205
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=-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= 1.750 Y2= 0.750 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=-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= 1.014 Y2= 0.014 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= 1.023 Y2= 0.023 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= 1.001 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= 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= 2.000 S2= 2.000
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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0347 4.1399 0.2678
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5797 0.3361 0.0981
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.1830 0.0335 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 0.1973 0.0389 0.0592
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.1239 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 -0.7472 -0.7472 0.2653 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2115 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 0.2629 0.2629 3.6901 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3723 0.3723 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 -0.1144 0.1144 0.0762
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.9802 eV -626.12 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.85452
1B -> 2B 0.85452
1A <- 2A 0.48375
1B <- 2B -0.48375
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.963381366573
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 2.6401 eV 469.62 nm f=0.2678 <S**2>=0.000
1A -> 2A 0.93423
1B -> 2B 0.93423
1A <- 2A -0.61051
1B <- 2B -0.61051
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.3235 eV 132.98 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70385
1B -> 3B 0.70385
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5318 eV 117.72 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70315
1B -> 4B -0.70315
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.2600 eV 110.11 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70683
1B -> 3B 0.70683
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9167 eV 104.04 nm f=0.0981 <S**2>=0.000
1A -> 2A 0.10046
1A -> 4A 0.70770
1B -> 2B 0.10046
1B -> 4B 0.70770
1A <- 2A -0.10281
1B <- 2B -0.10281
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.1513 eV 94.28 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70436
1B -> 5B -0.70436
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3181 eV 86.59 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.29792
1A -> 7A 0.64129
1B -> 6B -0.64129
1B -> 7B 0.29792
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3181 eV 86.59 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.64129
1A -> 7A 0.29792
1B -> 6B -0.29792
1B -> 7B -0.64129
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.9149 eV 83.13 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70636
1B -> 5B 0.70636
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:45:26 2021, MaxMem= 33554432 cpu: 4.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 56 6.236096
Leave Link 108 at Mon Jan 11 09:45:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 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 Mon Jan 11 09:45:26 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 0.1603567299 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:45:26 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 Mon Jan 11 09:45:27 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:45:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:45:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:45:27 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=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=-0.888831020059664
DIIS: error= 1.82D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.888831020059664 IErMin= 1 ErrMin= 1.82D-04
ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 1.73D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.251 Goal= None Shift= 0.000
Gap= 1.251 Goal= None Shift= 0.000
RMSDP=2.43D-05 MaxDP=5.16D-04 OVMax= 8.01D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.888831868622581 Delta-E= -0.000000848563 Rises=F Damp=F
DIIS: error= 8.92D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.888831868622581 IErMin= 2 ErrMin= 8.92D-06
ErrMax= 8.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 1.73D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.301D-01 0.103D+01
Coeff: -0.301D-01 0.103D+01
Gap= 0.099 Goal= None Shift= 0.000
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=2.28D-06 MaxDP=4.82D-05 DE=-8.49D-07 OVMax= 4.67D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.888828769879284 Delta-E= 0.000003098743 Rises=F Damp=F
DIIS: error= 9.92D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.888828769879284 IErMin= 1 ErrMin= 9.92D-05
ErrMax= 9.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 3.27D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.099 Goal= None Shift= 0.000
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=2.28D-06 MaxDP=4.82D-05 DE= 3.10D-06 OVMax= 1.10D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.888828817940477 Delta-E= -0.000000048061 Rises=F Damp=F
DIIS: error= 2.64D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.888828817940477 IErMin= 2 ErrMin= 2.64D-06
ErrMax= 2.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-10 BMatP= 3.27D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.354D-01 0.104D+01
Coeff: -0.354D-01 0.104D+01
Gap= 0.099 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV.
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=9.68D-07 MaxDP=1.25D-05 DE=-4.81D-08 OVMax= 8.89D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.888828818120499 Delta-E= -0.000000000180 Rises=F Damp=F
DIIS: error= 3.50D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.888828818120499 IErMin= 3 ErrMin= 3.50D-07
ErrMax= 3.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 6.46D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.145D-02-0.531D-01 0.105D+01
Coeff: 0.145D-02-0.531D-01 0.105D+01
Gap= 0.099 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV.
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=7.15D-08 MaxDP=1.68D-06 DE=-1.80D-10 OVMax= 7.45D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.888828818083199 Delta-E= 0.000000000037 Rises=F Damp=F
DIIS: error= 1.60D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.888828818120499 IErMin= 3 ErrMin= 3.50D-07
ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-11 BMatP= 3.62D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.156D-02-0.543D-01 0.858D+00 0.194D+00
Coeff: 0.156D-02-0.543D-01 0.858D+00 0.194D+00
Gap= 0.099 Goal= None Shift= 0.000
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=4.93D-08 MaxDP=1.10D-06 DE= 3.73D-11 OVMax= 6.19D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.888828818122946 Delta-E= -0.000000000040 Rises=F Damp=F
DIIS: error= 2.68D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.888828818122946 IErMin= 5 ErrMin= 2.68D-08
ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-14 BMatP= 3.62D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.679D-04 0.272D-02-0.587D-01 0.461D-02 0.105D+01
Coeff: -0.679D-04 0.272D-02-0.587D-01 0.461D-02 0.105D+01
Gap= 0.099 Goal= None Shift= 0.000
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=1.31D-09 MaxDP=3.17D-08 DE=-3.97D-11 OVMax= 1.03D-07
SCF Done: E(UBHandHLYP) = -0.888828818123 A.U. after 7 cycles
NFock= 7 Conv=0.13D-08 -V/T= 2.1683
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.607726996308D-01 PE=-2.087612079120D+00 EE= 2.776538314900D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:45:29 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 0.12387283D+02
**** Warning!!: The smallest alpha delta epsilon is 0.99068674D-01
**** Warning!!: The largest beta MO coefficient is 0.12387283D+02
**** Warning!!: The smallest beta delta epsilon is 0.99068674D-01
Leave Link 801 at Mon Jan 11 09:45:29 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.927889678802261
Root 2 : 2.562341805058870
Root 3 : 9.271130758403343
Root 4 : 10.513415078303950
Root 5 : 11.202430145458860
Root 6 : 11.902597434086970
Root 7 : 13.255216274785710
Root 8 : 14.332025579832280
Root 9 : 14.332025579833390
Root 10 : 15.013492343689790
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001371140734928
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001122043594565
Root 7 not converged, maximum delta is 0.001334695461287
Root 8 not converged, maximum delta is 0.301277363097632
Root 9 not converged, maximum delta is 0.301277363097592
Root 10 not converged, maximum delta is 0.001472290803185
Excitation Energies [eV] at current iteration:
Root 1 : -1.927904275955387 Change is -0.000014597153126
Root 2 : 2.562291760280468 Change is -0.000050044778402
Root 3 : 9.271010613523689 Change is -0.000120144879655
Root 4 : 10.513151430534460 Change is -0.000263647769492
Root 5 : 11.202294661098420 Change is -0.000135484360441
Root 6 : 11.902284687143580 Change is -0.000312746943394
Root 7 : 13.254770010881430 Change is -0.000446263904280
Root 8 : 14.331972702831140 Change is -0.000052877001147
Root 9 : 14.331972702831860 Change is -0.000052877001530
Root 10 : 15.013098060146630 Change is -0.000394283543165
Iteration 3 Dimension 52 NMult 40 NNew 12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing= 12 JSym2X= 0.
DSYEVD-2 returned Info= 105 IAlg= 4 N= 52 NDim= 52 NE2= 467052 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 0.399320447887953
Root 9 not converged, maximum delta is 0.399320447887225
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.927901667723562 Change is 0.000002608231825
Root 2 : 2.562291757948537 Change is -0.000000002331931
Root 3 : 9.271010566207694 Change is -0.000000047315994
Root 4 : 10.513150909914140 Change is -0.000000520620322
Root 5 : 11.202294562072170 Change is -0.000000099026254
Root 6 : 11.902284530363010 Change is -0.000000156780572
Root 7 : 13.254767288895820 Change is -0.000002721985612
Root 8 : 14.331972595873610 Change is -0.000000106957523
Root 9 : 14.331972595874620 Change is -0.000000106957236
Root 10 : 15.013097620985520 Change is -0.000000439161111
Iteration 4 Dimension 54 NMult 52 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
DSYEVD-2 returned Info= 109 IAlg= 4 N= 54 NDim= 54 NE2= 449754 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.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.272279474499402
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.272279474499466
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.927901667723839 Change is -0.000000000000277
Root 2 : 2.562291757949403 Change is 0.000000000000866
Root 3 : 9.271010566207687 Change is -0.000000000000008
Root 4 : 10.513150909914100 Change is -0.000000000000039
Root 5 : 11.202294562072820 Change is 0.000000000000653
Root 6 : 11.902284530362960 Change is -0.000000000000048
Root 7 : 13.254767288895790 Change is -0.000000000000026
Root 8 : 14.331972566928080 Change is -0.000000028946544
Root 9 : 14.331972566930490 Change is -0.000000028943121
Root 10 : 15.013097620986210 Change is 0.000000000000695
Iteration 5 Dimension 56 NMult 54 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 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.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.489473117145806
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.489473117145820
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.927901667723647 Change is 0.000000000000192
Root 2 : 2.562291757948216 Change is -0.000000000001187
Root 3 : 9.271010566207721 Change is 0.000000000000035
Root 4 : 10.513150909914220 Change is 0.000000000000118
Root 5 : 11.202294562072870 Change is 0.000000000000051
Root 6 : 11.902284530363000 Change is 0.000000000000042
Root 7 : 13.254767288895790 Change is 0.000000000000000
Root 8 : 14.331972566775540 Change is -0.000000000154951
Root 9 : 14.331972566777160 Change is -0.000000000150921
Root 10 : 15.013097620986200 Change is -0.000000000000006
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= 1.789 Y2= 0.789 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=-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= 1.014 Y2= 0.014 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= 1.023 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= 1.001 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= 8 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= 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0299 4.1203 0.2587
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5843 0.3415 0.0996
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.1764 0.0311 0.2202
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 0.0596
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.0999 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 -0.7425 -0.7425 0.2811 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2336 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 0.2607 0.2607 3.7603 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3580 0.3580 0.2387
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1156 0.1156 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
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.9279 eV -643.10 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.86356
1B -> 2B 0.86356
1A <- 2A 0.49937
1B <- 2B -0.49937
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.959677903844
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 2.5623 eV 483.88 nm f=0.2587 <S**2>=0.000
1A -> 2A 0.94456
1B -> 2B 0.94456
1A <- 2A -0.62619
1B <- 2B -0.62619
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.2710 eV 133.73 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70440
1B -> 3B 0.70440
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5132 eV 117.93 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70328
1B -> 4B -0.70328
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.2023 eV 110.68 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70696
1B -> 3B 0.70696
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.9023 eV 104.17 nm f=0.0996 <S**2>=0.000
1A -> 2A 0.10085
1A -> 4A 0.70771
1B -> 2B 0.10085
1B -> 4B 0.70771
1A <- 2A -0.10337
1B <- 2B -0.10337
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.2548 eV 93.54 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70486
1B -> 5B -0.70486
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3320 eV 86.51 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.30689
1A -> 7A 0.63705
1B -> 6B 0.57290
1B -> 7B -0.41448
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3320 eV 86.51 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.63705
1A -> 7A 0.30689
1B -> 6B -0.41448
1B -> 7B -0.57290
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.0131 eV 82.58 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70646
1B -> 5B 0.70646
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 5.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 57 6.330583
Leave Link 108 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.350000( 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 Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1579633458 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:45:37 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=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=-0.887132568760755
DIIS: error= 1.69D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.887132568760755 IErMin= 1 ErrMin= 1.69D-04
ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 1.62D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.246 Goal= None Shift= 0.000
Gap= 1.246 Goal= None Shift= 0.000
RMSDP=2.36D-05 MaxDP=4.86D-04 OVMax= 7.53D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.887133321925176 Delta-E= -0.000000753164 Rises=F Damp=F
DIIS: error= 8.43D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.887133321925176 IErMin= 2 ErrMin= 8.43D-06
ErrMax= 8.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-09 BMatP= 1.62D-06
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= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=2.15D-06 MaxDP=4.51D-05 DE=-7.53D-07 OVMax= 4.40D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.887128973106165 Delta-E= 0.000004348819 Rises=F Damp=F
DIIS: error= 1.19D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.887128973106165 IErMin= 1 ErrMin= 1.19D-04
ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 3.92D-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= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=2.15D-06 MaxDP=4.51D-05 DE= 4.35D-06 OVMax= 1.14D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.887129028478859 Delta-E= -0.000000055373 Rises=F Damp=F
DIIS: error= 2.95D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.887129028478859 IErMin= 2 ErrMin= 2.95D-06
ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-10 BMatP= 3.92D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.336D-01 0.103D+01
Coeff: -0.336D-01 0.103D+01
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=9.89D-07 MaxDP=1.32D-05 DE=-5.54D-08 OVMax= 8.57D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.887129028657945 Delta-E= -0.000000000179 Rises=F Damp=F
DIIS: error= 1.29D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.887129028657945 IErMin= 3 ErrMin= 1.29D-07
ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 6.76D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.187D-02-0.666D-01 0.106D+01
Coeff: 0.187D-02-0.666D-01 0.106D+01
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=3.93D-08 MaxDP=5.49D-07 DE=-1.79D-10 OVMax= 5.47D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.887129028658471 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 6.69D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.887129028658471 IErMin= 4 ErrMin= 6.69D-09
ErrMax= 6.69D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-15 BMatP= 1.27D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.936D-04 0.365D-02-0.746D-01 0.107D+01
Coeff: -0.936D-04 0.365D-02-0.746D-01 0.107D+01
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=1.47D-09 MaxDP=3.29D-08 DE=-5.26D-13 OVMax= 1.11D-07
SCF Done: E(UBHandHLYP) = -0.887129028658 A.U. after 6 cycles
NFock= 6 Conv=0.15D-08 -V/T= 2.1630
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.627992236287D-01 PE=-2.083551676471D+00 EE= 2.756600783361D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:45:38 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 0.12383281D+02
**** Warning!!: The smallest alpha delta epsilon is 0.96756454D-01
**** Warning!!: The largest beta MO coefficient is 0.12383281D+02
**** Warning!!: The smallest beta delta epsilon is 0.96756454D-01
Leave Link 801 at Mon Jan 11 09:45:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.876515320962933
Root 2 : 2.486697406478304
Root 3 : 9.222504782514967
Root 4 : 10.496157767914710
Root 5 : 11.147011074543070
Root 6 : 11.890091711156010
Root 7 : 13.356937913316690
Root 8 : 14.343862706418120
Root 9 : 14.343862706420580
Root 10 : 15.111576888284720
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001229476210773
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001010923127461
Root 7 not converged, maximum delta is 0.001359164448859
Root 8 not converged, maximum delta is 0.247731582018936
Root 9 not converged, maximum delta is 0.247731582018907
Root 10 not converged, maximum delta is 0.001382135323486
Excitation Energies [eV] at current iteration:
Root 1 : -1.876530718444980 Change is -0.000015397482048
Root 2 : 2.486646708489606 Change is -0.000050697988697
Root 3 : 9.222388698195672 Change is -0.000116084319294
Root 4 : 10.495914165173270 Change is -0.000243602741438
Root 5 : 11.146912767750800 Change is -0.000098306792272
Root 6 : 11.889853898519360 Change is -0.000237812636652
Root 7 : 13.356492761040480 Change is -0.000445152276213
Root 8 : 14.343816647679900 Change is -0.000046058738220
Root 9 : 14.343816647682150 Change is -0.000046058738431
Root 10 : 15.111209878824160 Change is -0.000367009460563
Iteration 3 Dimension 52 NMult 40 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 0.227329541758614
Root 9 not converged, maximum delta is 0.227329541758475
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.876526807443687 Change is 0.000003911001293
Root 2 : 2.486646706138508 Change is -0.000000002351099
Root 3 : 9.222388643216881 Change is -0.000000054978791
Root 4 : 10.495913833686660 Change is -0.000000331486606
Root 5 : 11.146912744199220 Change is -0.000000023551577
Root 6 : 11.889853731980200 Change is -0.000000166539160
Root 7 : 13.356492651562130 Change is -0.000000109478353
Root 8 : 14.343816538028010 Change is -0.000000109651886
Root 9 : 14.343816538028190 Change is -0.000000109653956
Root 10 : 15.111209443868460 Change is -0.000000434955699
Iteration 4 Dimension 54 NMult 52 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 0.152304416148891
Root 9 not converged, maximum delta is 0.152304416149578
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.876526807443490 Change is 0.000000000000197
Root 2 : 2.486646706138805 Change is 0.000000000000298
Root 3 : 9.222388643216792 Change is -0.000000000000089
Root 4 : 10.495913833686680 Change is 0.000000000000015
Root 5 : 11.146912744198520 Change is -0.000000000000708
Root 6 : 11.889853731980270 Change is 0.000000000000063
Root 7 : 13.356492651562160 Change is 0.000000000000036
Root 8 : 14.343816537604920 Change is -0.000000000423089
Root 9 : 14.343816537607670 Change is -0.000000000420521
Root 10 : 15.111209443868260 Change is -0.000000000000205
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.533 Y2= 0.533 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= 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= 1.003 Y2= 0.003 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.014 Y2= 0.014 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=-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= 1.023 Y2= 0.023 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= 1.001 Y2= 0.001 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= 1.001 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= 9 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0246 4.0991 0.2497
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5881 0.3459 0.1008
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.1699 0.0289 0.2106
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1981 0.0392 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
Ground to excited state transition 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
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 -1.0755 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 -0.7387 -0.7387 0.2909 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2539 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 0.2572 0.2572 3.8309 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3440 0.3440 0.2293
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.8765 eV -660.71 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.87282
1B -> 2B 0.87282
1A <- 2A 0.51509
1B <- 2B -0.51509
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.956090122922
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 2.4866 eV 498.60 nm f=0.2497 <S**2>=0.000
1A -> 2A 0.95515
1B -> 2B 0.95515
1A <- 2A -0.64204
1B <- 2B -0.64204
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.2224 eV 134.44 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70484
1B -> 3B 0.70484
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.4959 eV 118.13 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70341
1B -> 4B -0.70341
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.1469 eV 111.23 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70706
1B -> 3B 0.70706
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.8899 eV 104.28 nm f=0.1008 <S**2>=0.000
1A -> 2A 0.10128
1A -> 4A 0.70773
1B -> 2B 0.10128
1B -> 4B 0.70773
1A <- 2A -0.10395
1B <- 2B -0.10395
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.3565 eV 92.83 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70526
1B -> 5B -0.70526
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3438 eV 86.44 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.22566
1A -> 7A 0.67014
1B -> 6B 0.19599
1B -> 7B -0.67941
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3438 eV 86.44 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.67014
1A -> 7A 0.22566
1B -> 6B -0.67941
1B -> 7B -0.19599
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.1112 eV 82.05 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70655
1B -> 5B 0.70655
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:45:43 2021, MaxMem= 33554432 cpu: 4.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 58 6.425069
Leave Link 108 at Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.400000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.400000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 86.7569378 86.7569378
Leave Link 202 at Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1556403555 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=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=-0.885511124371371
DIIS: error= 1.57D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.885511124371371 IErMin= 1 ErrMin= 1.57D-04
ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 1.46D-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= 1.241 Goal= None Shift= 0.000
Gap= 1.241 Goal= None Shift= 0.000
RMSDP=2.21D-05 MaxDP=4.60D-04 OVMax= 7.09D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.885511790048647 Delta-E= -0.000000665677 Rises=F Damp=F
DIIS: error= 7.94D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.885511790048647 IErMin= 2 ErrMin= 7.94D-06
ErrMax= 7.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-09 BMatP= 1.46D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.289D-01 0.103D+01
Coeff: -0.289D-01 0.103D+01
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=2.01D-06 MaxDP=4.28D-05 DE=-6.66D-07 OVMax= 4.16D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.885507134477828 Delta-E= 0.000004655571 Rises=F Damp=F
DIIS: error= 1.21D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.885507134477828 IErMin= 1 ErrMin= 1.21D-04
ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-07 BMatP= 4.04D-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= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=2.01D-06 MaxDP=4.28D-05 DE= 4.66D-06 OVMax= 1.10D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.885507187884294 Delta-E= -0.000000053406 Rises=F Damp=F
DIIS: error= 3.02D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.885507187884294 IErMin= 2 ErrMin= 3.02D-06
ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-10 BMatP= 4.04D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.314D-01 0.103D+01
Coeff: -0.314D-01 0.103D+01
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=1.02D-06 MaxDP=1.73D-05 DE=-5.34D-08 OVMax= 5.30D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.885507186101444 Delta-E= 0.000000001783 Rises=F Damp=F
DIIS: error= 1.15D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.885507187884294 IErMin= 2 ErrMin= 3.02D-06
ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 7.26D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.247D-01 0.798D+00 0.227D+00
Coeff: -0.247D-01 0.798D+00 0.227D+00
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=4.37D-07 MaxDP=9.87D-06 DE= 1.78D-09 OVMax= 5.49D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.885507187984561 Delta-E= -0.000000001883 Rises=F Damp=F
DIIS: error= 3.05D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.885507187984561 IErMin= 2 ErrMin= 3.02D-06
ErrMax= 3.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 7.26D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.145D-02-0.541D-01 0.212D+00 0.840D+00
Coeff: 0.145D-02-0.541D-01 0.212D+00 0.840D+00
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=9.63D-08 MaxDP=2.30D-06 DE=-1.88D-09 OVMax= 1.16D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.885507188128747 Delta-E= -0.000000000144 Rises=F Damp=F
DIIS: error= 5.37D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.885507188128747 IErMin= 5 ErrMin= 5.37D-09
ErrMax= 5.37D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-16 BMatP= 1.76D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.844D-04 0.340D-02-0.164D-01-0.640D-01 0.108D+01
Coeff: -0.844D-04 0.340D-02-0.164D-01-0.640D-01 0.108D+01
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=9.02D-10 MaxDP=1.28D-08 DE=-1.44D-10 OVMax= 1.63D-08
SCF Done: E(UBHandHLYP) = -0.885507188129 A.U. after 7 cycles
NFock= 7 Conv=0.90D-09 -V/T= 2.1578
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.647975191626D-01 PE=-2.079682939646D+00 EE= 2.737378768868D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:45:46 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 0.12378399D+02
**** Warning!!: The smallest alpha delta epsilon is 0.94542098D-01
**** Warning!!: The largest beta MO coefficient is 0.12378399D+02
**** Warning!!: The smallest beta delta epsilon is 0.94542098D-01
Leave Link 801 at Mon Jan 11 09:45:46 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 8 was old state 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -1.826074587986855
Root 2 : 2.413137959469665
Root 3 : 9.177675202328082
Root 4 : 10.480395990097180
Root 5 : 11.094273234723760
Root 6 : 11.879672097554240
Root 7 : 13.455336100983800
Root 8 : 14.353770174742700
Root 9 : 14.353770174743440
Root 10 : 15.207554970561060
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001215080036508
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001290113102361
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.477899168106562
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.477899168106349
Root 10 not converged, maximum delta is 0.001323535581621
Excitation Energies [eV] at current iteration:
Root 1 : -1.826091798552571 Change is -0.000017210565717
Root 2 : 2.413086685696482 Change is -0.000051273773184
Root 3 : 9.177563551470547 Change is -0.000111650857536
Root 4 : 10.480106842011850 Change is -0.000289148085330
Root 5 : 11.094181804447270 Change is -0.000091430276494
Root 6 : 11.879429433197280 Change is -0.000242664356954
Root 7 : 13.454905235561360 Change is -0.000430865422441
Root 8 : 14.353732207336770 Change is -0.000037967406678
Root 9 : 14.353732207336850 Change is -0.000037967405844
Root 10 : 15.207161732614320 Change is -0.000393237946741
Iteration 3 Dimension 50 NMult 40 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 0.523128442719540
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.523128442720389
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.826090460619678 Change is 0.000001337932893
Root 2 : 2.413086685696447 Change is -0.000000000000034
Root 3 : 9.177563506143525 Change is -0.000000045327021
Root 4 : 10.480106459342010 Change is -0.000000382669831
Root 5 : 11.094181777252620 Change is -0.000000027194649
Root 6 : 11.879429433197310 Change is 0.000000000000029
Root 7 : 13.454905068327950 Change is -0.000000167233407
Root 8 : 14.353732017061620 Change is -0.000000190275237
Root 9 : 14.353732017062330 Change is -0.000000190274433
Root 10 : 15.207161156136960 Change is -0.000000576477357
Iteration 4 Dimension 52 NMult 50 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.546027962907655
Root 9 not converged, maximum delta is 0.546027962907087
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.826090460619813 Change is -0.000000000000135
Root 2 : 2.413086685696380 Change is -0.000000000000068
Root 3 : 9.177563506143525 Change is 0.000000000000000
Root 4 : 10.480106459341940 Change is -0.000000000000079
Root 5 : 11.094181777252080 Change is -0.000000000000541
Root 6 : 11.879429433197350 Change is 0.000000000000041
Root 7 : 13.454905068327880 Change is -0.000000000000066
Root 8 : 14.353732016245540 Change is -0.000000000816082
Root 9 : 14.353732016246190 Change is -0.000000000816139
Root 10 : 15.207161156136450 Change is -0.000000000000505
Iteration 5 Dimension 54 NMult 52 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 0.520657941027443
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.520657941027984
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.826090460620353 Change is -0.000000000000540
Root 2 : 2.413086685696482 Change is 0.000000000000102
Root 3 : 9.177563506143516 Change is -0.000000000000009
Root 4 : 10.480106459341950 Change is 0.000000000000015
Root 5 : 11.094181777252110 Change is 0.000000000000030
Root 6 : 11.879429433197390 Change is 0.000000000000035
Root 7 : 13.454905068327970 Change is 0.000000000000085
Root 8 : 14.353732015805690 Change is -0.000000000440505
Root 9 : 14.353732015807090 Change is -0.000000000438445
Root 10 : 15.207161156136490 Change is 0.000000000000039
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.566 Y2= 0.566 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= 1.871 Y2= 0.871 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= 1.003 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= 1.014 Y2= 0.014 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= 1.003 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= 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= 1.001 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= 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= 2.000 S2= 2.000
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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0190 4.0763 0.2410
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5910 0.3493 0.1017
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.1636 0.0268 0.2012
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1980 0.0392 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
Ground to excited state transition 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
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 -1.0510 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 -0.7357 -0.7357 0.2953 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2722 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 0.2525 0.2525 3.9018 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3303 0.3303 0.2202
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1170 0.1170 0.0780
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.8261 eV -678.96 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.88233
1B -> 2B 0.88233
1A <- 2A 0.53090
1B <- 2B -0.53090
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.952614780671
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 2.4131 eV 513.80 nm f=0.2410 <S**2>=0.000
1A -> 2A 0.96601
1B -> 2B 0.96601
1A <- 2A -0.65808
1B <- 2B -0.65808
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.1776 eV 135.09 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70520
1B -> 3B 0.70520
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.4801 eV 118.30 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70354
1B -> 4B -0.70354
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.0942 eV 111.76 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 11.8794 eV 104.37 nm f=0.1017 <S**2>=0.000
1A -> 2A 0.10175
1A -> 4A 0.70774
1B -> 2B 0.10175
1B -> 4B 0.70774
1A <- 2A -0.10454
1B <- 2B -0.10454
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.4549 eV 92.15 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70559
1B -> 5B -0.70559
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3537 eV 86.38 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.53112
1A -> 7A 0.46682
1B -> 6B -0.63622
1B -> 7B -0.30859
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3537 eV 86.38 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.46682
1A -> 7A -0.53112
1B -> 6B 0.30859
1B -> 7B -0.63622
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.2072 eV 81.53 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70664
1B -> 5B 0.70664
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 59 6.519555
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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 3.450000( 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
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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 0.1533846981 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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=-0.883962814984657
DIIS: error= 1.46D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.883962814984657 IErMin= 1 ErrMin= 1.46D-04
ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 1.25D-06
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= 1.237 Goal= None Shift= 0.000
Gap= 1.237 Goal= None Shift= 0.000
RMSDP=2.01D-05 MaxDP=4.37D-04 OVMax= 6.70D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.883963401633421 Delta-E= -0.000000586649 Rises=F Damp=F
DIIS: error= 7.48D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.883963401633421 IErMin= 2 ErrMin= 7.48D-06
ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 1.25D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.284D-01 0.103D+01
Coeff: -0.284D-01 0.103D+01
Gap= 0.092 Goal= None Shift= 0.000
Gap= 0.092 Goal= None Shift= 0.000
RMSDP=1.87D-06 MaxDP=3.99D-05 DE=-5.87D-07 OVMax= 3.95D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.883959487686533 Delta-E= 0.000003913947 Rises=F Damp=F
DIIS: error= 1.09D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.883959487686533 IErMin= 1 ErrMin= 1.09D-04
ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 3.54D-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= 0.092 Goal= None Shift= 0.000
Gap= 0.092 Goal= None Shift= 0.000
RMSDP=1.87D-06 MaxDP=3.99D-05 DE= 3.91D-06 OVMax= 9.77D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.883959532221708 Delta-E= -0.000000044535 Rises=F Damp=F
DIIS: error= 2.92D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.883959532221708 IErMin= 2 ErrMin= 2.92D-06
ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-10 BMatP= 3.54D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.307D-01 0.103D+01
Coeff: -0.307D-01 0.103D+01
Gap= 0.092 Goal= None Shift= 0.000
Gap= 0.092 Goal= None Shift= 0.000
RMSDP=8.14D-07 MaxDP=1.09D-05 DE=-4.45D-08 OVMax= 6.83D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.883959532342034 Delta-E= -0.000000000120 Rises=F Damp=F
DIIS: error= 1.04D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.883959532342034 IErMin= 3 ErrMin= 1.04D-07
ErrMax= 1.04D-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: 0.164D-02-0.637D-01 0.106D+01
Coeff: 0.164D-02-0.637D-01 0.106D+01
Gap= 0.092 Goal= None Shift= 0.000
Gap= 0.092 Goal= None Shift= 0.000
RMSDP=3.11D-08 MaxDP=4.19D-07 DE=-1.20D-10 OVMax= 4.33D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.883959532342367 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.71D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.883959532342367 IErMin= 4 ErrMin= 5.71D-09
ErrMax= 5.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-15 BMatP= 8.35D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.101D-03 0.423D-02-0.837D-01 0.108D+01
Coeff: -0.101D-03 0.423D-02-0.837D-01 0.108D+01
Gap= 0.092 Goal= None Shift= 0.000
Gap= 0.092 Goal= None Shift= 0.000
RMSDP=9.51D-10 MaxDP=1.43D-08 DE=-3.32D-13 OVMax= 1.90D-08
SCF Done: E(UBHandHLYP) = -0.883959532342 A.U. after 6 cycles
NFock= 6 Conv=0.95D-09 -V/T= 2.1528
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.667640926010D-01 PE=-2.075992451876D+00 EE= 2.718841287902D-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 0.12372964D+02
**** Warning!!: The smallest alpha delta epsilon is 0.92420668D-01
**** Warning!!: The largest beta MO coefficient is 0.12372964D+02
**** Warning!!: The smallest beta delta epsilon is 0.92420668D-01
Leave Link 801 at Mon Jan 11 09:45:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 8 was old state 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -1.776595180580484
Root 2 : 2.341599650471755
Root 3 : 9.136577411696786
Root 4 : 10.465993895241930
Root 5 : 11.044392565467960
Root 6 : 11.871290617870510
Root 7 : 13.549128672659470
Root 8 : 14.361867470128810
Root 9 : 14.361867470130170
Root 10 : 15.299650610211350
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001101790814779
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001293455271577
Root 8 not converged, maximum delta is 0.428167023883702
Root 9 not converged, maximum delta is 0.428167023883230
Root 10 not converged, maximum delta is 0.001317367005605
Excitation Energies [eV] at current iteration:
Root 1 : -1.776601806181710 Change is -0.000006625601226
Root 2 : 2.341546907048227 Change is -0.000052743423528
Root 3 : 9.136470027195143 Change is -0.000107384501643
Root 4 : 10.465732813191010 Change is -0.000261082050918
Root 5 : 11.044310011065930 Change is -0.000082554402033
Root 6 : 11.871045927015620 Change is -0.000244690854890
Root 7 : 13.548721899884020 Change is -0.000406772775448
Root 8 : 14.361816052965520 Change is -0.000051417163289
Root 9 : 14.361816052965730 Change is -0.000051417164440
Root 10 : 15.299262957829580 Change is -0.000387652381771
Iteration 3 Dimension 50 NMult 40 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 0.050254696287425
Root 9 not converged, maximum delta is 0.050254696288484
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.776590878528852 Change is 0.000010927652858
Root 2 : 2.341546907047911 Change is -0.000000000000316
Root 3 : 9.136469992553955 Change is -0.000000034641188
Root 4 : 10.465732307937340 Change is -0.000000505253668
Root 5 : 11.044309986438040 Change is -0.000000024627886
Root 6 : 11.871045927015250 Change is -0.000000000000373
Root 7 : 13.548721719448050 Change is -0.000000180435973
Root 8 : 14.361815975880780 Change is -0.000000077084740
Root 9 : 14.361815975881280 Change is -0.000000077084453
Root 10 : 15.299262394020150 Change is -0.000000563809425
Iteration 4 Dimension 52 NMult 50 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.386765016565069
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.386765016564979
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.776590878529199 Change is -0.000000000000347
Root 2 : 2.341546907048508 Change is 0.000000000000597
Root 3 : 9.136469992553874 Change is -0.000000000000082
Root 4 : 10.465732307937300 Change is -0.000000000000039
Root 5 : 11.044309986437690 Change is -0.000000000000356
Root 6 : 11.871045927015150 Change is -0.000000000000097
Root 7 : 13.548721719448020 Change is -0.000000000000030
Root 8 : 14.361815975827530 Change is -0.000000000053745
Root 9 : 14.361815975830240 Change is -0.000000000050543
Root 10 : 15.299262394019980 Change is -0.000000000000169
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.600 Y2= 0.600 X2-Y2-1= 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= 1.914 Y2= 0.914 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= 1.003 Y2= 0.003 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= 1.015 Y2= 0.015 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= 1.003 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= 6 X2= 1.024 Y2= 0.024 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= 1.001 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= 8 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= 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0129 4.0519 0.2324
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5930 0.3516 0.1023
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.1574 0.0248 0.1920
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1976 0.0390 0.0597
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -1.0263 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 -0.7335 -0.7335 0.2950 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2882 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 0.2470 0.2470 3.9727 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3169 0.3169 0.2112
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1172 0.1172 0.0781
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.7766 eV -697.88 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.89209
1B -> 2B 0.89209
1A <- 2A 0.54683
1B <- 2B -0.54683
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.949248048635
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 2.3415 eV 529.50 nm f=0.2324 <S**2>=0.000
1A -> 2A 0.97715
1B -> 2B 0.97715
1A <- 2A -0.67431
1B <- 2B -0.67431
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.1365 eV 135.70 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70549
1B -> 3B 0.70549
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.4657 eV 118.47 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 11.0443 eV 112.26 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 11.8710 eV 104.44 nm f=0.1023 <S**2>=0.000
1A -> 2A 0.10227
1A -> 4A 0.70775
1B -> 2B 0.10227
1B -> 4B 0.70775
1A <- 2A -0.10516
1B <- 2B -0.10516
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.5487 eV 91.51 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70586
1B -> 5B -0.70586
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3618 eV 86.33 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.67708
1A -> 7A -0.20390
1B -> 6B -0.67708
1B -> 7B 0.20390
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3618 eV 86.33 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.20390
1A -> 7A 0.67708
1B -> 6B -0.20390
1B -> 7B -0.67708
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.2993 eV 81.04 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70671
1B -> 5B 0.70671
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 60 6.614041
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.500000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.500000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 81.8702205 81.8702205
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1511934882 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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 Mon Jan 11 09:45:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:45:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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=-0.882484250777754
DIIS: error= 1.35D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.882484250777754 IErMin= 1 ErrMin= 1.35D-04
ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 1.04D-06
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= 1.234 Goal= None Shift= 0.000
Gap= 1.234 Goal= None Shift= 0.000
RMSDP=1.80D-05 MaxDP=4.15D-04 OVMax= 6.35D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.882484768748494 Delta-E= -0.000000517971 Rises=F Damp=F
DIIS: error= 7.08D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.882484768748494 IErMin= 2 ErrMin= 7.08D-06
ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 1.04D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.283D-01 0.103D+01
Coeff: -0.283D-01 0.103D+01
Gap= 0.090 Goal= None Shift= 0.000
Gap= 0.090 Goal= None Shift= 0.000
RMSDP=1.75D-06 MaxDP=3.76D-05 DE=-5.18D-07 OVMax= 3.77D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.882482431702970 Delta-E= 0.000002337046 Rises=F Damp=F
DIIS: error= 8.99D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.882482431702970 IErMin= 1 ErrMin= 8.99D-05
ErrMax= 8.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 2.74D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.090 Goal= None Shift= 0.000
Gap= 0.090 Goal= None Shift= 0.000
RMSDP=1.75D-06 MaxDP=3.76D-05 DE= 2.34D-06 OVMax= 8.33D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.882482465269496 Delta-E= -0.000000033567 Rises=F Damp=F
DIIS: error= 2.70D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.882482465269496 IErMin= 2 ErrMin= 2.70D-06
ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-10 BMatP= 2.74D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.305D-01 0.103D+01
Coeff: -0.305D-01 0.103D+01
Gap= 0.090 Goal= None Shift= 0.000
Gap= 0.090 Goal= None Shift= 0.000
RMSDP=6.85D-07 MaxDP=9.07D-06 DE=-3.36D-08 OVMax= 7.50D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.882482465338709 Delta-E= -0.000000000069 Rises=F Damp=F
DIIS: error= 1.09D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.882482465338709 IErMin= 3 ErrMin= 1.09D-06
ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 3.82D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.402D-02 0.128D+00 0.876D+00
Coeff: -0.402D-02 0.128D+00 0.876D+00
Gap= 0.090 Goal= None Shift= 0.000
Gap= 0.090 Goal= None Shift= 0.000
RMSDP=1.71D-07 MaxDP=4.03D-06 DE=-6.92D-11 OVMax= 2.13D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.882482465038408 Delta-E= 0.000000000300 Rises=F Damp=F
DIIS: error= 4.56D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.882482465338709 IErMin= 3 ErrMin= 1.09D-06
ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-10 BMatP= 2.31D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.129D-02-0.510D-01 0.844D+00 0.205D+00
Coeff: 0.129D-02-0.510D-01 0.844D+00 0.205D+00
Gap= 0.090 Goal= None Shift= 0.000
Gap= 0.090 Goal= None Shift= 0.000
RMSDP=1.37D-07 MaxDP=3.15D-06 DE= 3.00D-10 OVMax= 1.71D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.882482465357314 Delta-E= -0.000000000319 Rises=F Damp=F
DIIS: error= 3.97D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.882482465357314 IErMin= 5 ErrMin= 3.97D-09
ErrMax= 3.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-16 BMatP= 2.31D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.820D-04 0.347D-02-0.678D-01-0.156D-01 0.108D+01
Coeff: -0.820D-04 0.347D-02-0.678D-01-0.156D-01 0.108D+01
Gap= 0.090 Goal= None Shift= 0.000
Gap= 0.090 Goal= None Shift= 0.000
RMSDP=6.84D-10 MaxDP=1.18D-08 DE=-3.19D-10 OVMax= 1.79D-08
SCF Done: E(UBHandHLYP) = -0.882482465357 A.U. after 7 cycles
NFock= 7 Conv=0.68D-09 -V/T= 2.1480
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.686958771269D-01 PE=-2.072467647129D+00 EE= 2.700958164766D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:46:00 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 0.12367272D+02
**** Warning!!: The smallest alpha delta epsilon is 0.90387496D-01
**** Warning!!: The largest beta MO coefficient is 0.12367272D+02
**** Warning!!: The smallest beta delta epsilon is 0.90387496D-01
Leave Link 801 at Mon Jan 11 09:46:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.728052354836090
Root 2 : 2.272019631123302
Root 3 : 9.099124301029217
Root 4 : 10.452972141587130
Root 5 : 10.997516414432650
Root 6 : 11.864876767200870
Root 7 : 13.637346792153070
Root 8 : 14.368224174420210
Root 9 : 14.368224174422220
Root 10 : 15.386605828176860
Iteration 2 Dimension 40 NMult 20 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 not converged, maximum delta is 0.001058626700446
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001263629684639
Root 8 not converged, maximum delta is 0.356608308901644
Root 9 not converged, maximum delta is 0.356608308901797
Root 10 not converged, maximum delta is 0.001285368315812
Excitation Energies [eV] at current iteration:
Root 1 : -1.728055032283757 Change is -0.000002677447667
Root 2 : 2.271965843831295 Change is -0.000053787292007
Root 3 : 9.099020361225586 Change is -0.000103939803632
Root 4 : 10.452762636996600 Change is -0.000209504590529
Root 5 : 10.997441834596110 Change is -0.000074579836542
Root 6 : 11.864700583549710 Change is -0.000176183651151
Root 7 : 13.636972545403300 Change is -0.000374246749767
Root 8 : 14.368182778794290 Change is -0.000041395625919
Root 9 : 14.368182778795690 Change is -0.000041395626532
Root 10 : 15.386233018223220 Change is -0.000372809953641
Iteration 3 Dimension 50 NMult 40 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 0.013692740042696
Root 9 not converged, maximum delta is 0.013692740043742
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.728047711028631 Change is 0.000007321255127
Root 2 : 2.271965843831838 Change is 0.000000000000543
Root 3 : 9.099020334829463 Change is -0.000000026396123
Root 4 : 10.452762307046240 Change is -0.000000329950351
Root 5 : 10.997441811322780 Change is -0.000000023273329
Root 6 : 11.864700583549730 Change is 0.000000000000020
Root 7 : 13.636972375911990 Change is -0.000000169491308
Root 8 : 14.368182711790220 Change is -0.000000067004075
Root 9 : 14.368182711791080 Change is -0.000000067004612
Root 10 : 15.386232469514100 Change is -0.000000548709124
Iteration 4 Dimension 52 NMult 50 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.381714106138473
Root 9 not converged, maximum delta is 0.381714106138212
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.728047711028369 Change is 0.000000000000262
Root 2 : 2.271965843831548 Change is -0.000000000000289
Root 3 : 9.099020334829374 Change is -0.000000000000089
Root 4 : 10.452762307046150 Change is -0.000000000000094
Root 5 : 10.997441811322060 Change is -0.000000000000718
Root 6 : 11.864700583549780 Change is 0.000000000000048
Root 7 : 13.636972375911990 Change is -0.000000000000006
Root 8 : 14.368182711739270 Change is -0.000000000050944
Root 9 : 14.368182711739520 Change is -0.000000000051558
Root 10 : 15.386232469513980 Change is -0.000000000000118
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.636 Y2= 0.636 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= 1.959 Y2= 0.959 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.003 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= 1.015 Y2= 0.015 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= 1.003 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= 6 X2= 1.024 Y2= 0.024 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= 7 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= 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= 2.000 S2= 2.000
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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.0065 4.0260 0.2241
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5938 0.3526 0.1025
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.1514 0.0229 0.1830
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1968 0.0387 0.0592
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0014 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.7318 -0.7318 0.2904 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3016 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 0.2408 0.2408 4.0435 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.3038 0.3038 0.2025
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1169 0.1169 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
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.7280 eV -717.48 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.90209
1B -> 2B 0.90209
1A <- 2A 0.56288
1B <- 2B -0.56288
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.945987052992
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 2.2720 eV 545.71 nm f=0.2241 <S**2>=0.000
1A -> 2A 0.98856
1B -> 2B 0.98856
1A <- 2A -0.69074
1B <- 2B -0.69074
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.0990 eV 136.26 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70571
1B -> 3B 0.70571
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.4528 eV 118.61 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70378
1B -> 4B -0.70378
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.9974 eV 112.74 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70732
1B -> 3B 0.70732
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.8647 eV 104.50 nm f=0.1025 <S**2>=0.000
1A -> 2A 0.10283
1A -> 4A 0.70777
1B -> 2B 0.10283
1B -> 4B 0.70777
1A <- 2A -0.10580
1B <- 2B -0.10580
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6370 eV 90.92 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70607
1B -> 5B -0.70607
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3682 eV 86.29 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70094
1B -> 6B 0.70094
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3682 eV 86.29 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70094
1B -> 7B -0.70094
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.3862 eV 80.58 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70677
1B -> 5B 0.70677
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 61 6.708528
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.550000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.550000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 79.5802579 79.5802579
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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 0.1490640024 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:46:05 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= 1.79D-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 Mon Jan 11 09:46:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:46:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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=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=-0.881072430399619
DIIS: error= 1.24D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.881072430399619 IErMin= 1 ErrMin= 1.24D-04
ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-07 BMatP= 8.62D-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= 1.231 Goal= None Shift= 0.000
Gap= 1.231 Goal= None Shift= 0.000
RMSDP=1.64D-05 MaxDP=3.93D-04 OVMax= 6.02D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.881072890533825 Delta-E= -0.000000460134 Rises=F Damp=F
DIIS: error= 6.73D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.881072890533825 IErMin= 2 ErrMin= 6.73D-06
ErrMax= 6.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 8.62D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.290D-01 0.103D+01
Coeff: -0.290D-01 0.103D+01
Gap= 0.088 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.65D-06 MaxDP=3.53D-05 DE=-4.60D-07 OVMax= 3.63D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.881072530857257 Delta-E= 0.000000359677 Rises=F Damp=F
DIIS: error= 7.18D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.881072530857257 IErMin= 1 ErrMin= 7.18D-05
ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 2.03D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.088 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.65D-06 MaxDP=3.53D-05 DE= 3.60D-07 OVMax= 6.99D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.881072555541219 Delta-E= -0.000000024684 Rises=F Damp=F
DIIS: error= 2.43D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.881072555541219 IErMin= 2 ErrMin= 2.43D-06
ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 2.03D-07
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= 0.088 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=5.67D-07 MaxDP=7.26D-06 DE=-2.47D-08 OVMax= 4.56D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.881072555602248 Delta-E= -0.000000000061 Rises=F Damp=F
DIIS: error= 6.50D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.881072555602248 IErMin= 3 ErrMin= 6.50D-08
ErrMax= 6.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-13 BMatP= 2.83D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.146D-02-0.577D-01 0.106D+01
Coeff: 0.146D-02-0.577D-01 0.106D+01
Gap= 0.088 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.99D-08 MaxDP=2.93D-07 DE=-6.10D-11 OVMax= 2.71D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.881072555602387 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.79D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.881072555602387 IErMin= 4 ErrMin= 3.79D-09
ErrMax= 3.79D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-16 BMatP= 3.78D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.951D-04 0.403D-02-0.858D-01 0.108D+01
Coeff: -0.951D-04 0.403D-02-0.858D-01 0.108D+01
Gap= 0.088 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=6.84D-10 MaxDP=1.26D-08 DE=-1.40D-13 OVMax= 1.95D-08
SCF Done: E(UBHandHLYP) = -0.881072555602 A.U. after 6 cycles
NFock= 6 Conv=0.68D-09 -V/T= 2.1434
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.705901702876D-01 PE=-2.069096739627D+00 EE= 2.683700113174D-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 0.12361576D+02
**** Warning!!: The smallest alpha delta epsilon is 0.88438174D-01
**** Warning!!: The largest beta MO coefficient is 0.12361576D+02
**** Warning!!: The smallest beta delta epsilon is 0.88438174D-01
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.680466338415912
Root 2 : 2.204339643439421
Root 3 : 9.065201838451372
Root 4 : 10.441310448325060
Root 5 : 10.953739462815960
Root 6 : 11.860496939983610
Root 7 : 13.719330163194720
Root 8 : 14.373092168690650
Root 9 : 14.373092168691270
Root 10 : 15.467526440223050
Iteration 2 Dimension 40 NMult 20 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 0.001205472063952
Root 8 not converged, maximum delta is 0.106294338648676
Root 9 not converged, maximum delta is 0.106294338648524
Root 10 not converged, maximum delta is 0.001232637556399
Excitation Energies [eV] at current iteration:
Root 1 : -1.680469072120116 Change is -0.000002733704204
Root 2 : 2.204283918979696 Change is -0.000055724459725
Root 3 : 9.065112394585903 Change is -0.000089443865471
Root 4 : 10.441127043765020 Change is -0.000183404560047
Root 5 : 10.953671779057100 Change is -0.000067683758852
Root 6 : 11.860339516870040 Change is -0.000157423113574
Root 7 : 13.718992880067160 Change is -0.000337283127553
Root 8 : 14.372959467231910 Change is -0.000132701458736
Root 9 : 14.372959467232560 Change is -0.000132701458715
Root 10 : 15.467176883386780 Change is -0.000349556836267
Iteration 3 Dimension 48 NMult 40 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 0.243009826290116
Root 9 not converged, maximum delta is 0.243009826288370
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.680469072120190 Change is -0.000000000000073
Root 2 : 2.204283918979621 Change is -0.000000000000075
Root 3 : 9.065112381473718 Change is -0.000000013112185
Root 4 : 10.441127043765010 Change is -0.000000000000009
Root 5 : 10.953671756460560 Change is -0.000000022596544
Root 6 : 11.860339516869970 Change is -0.000000000000069
Root 7 : 13.718992736775450 Change is -0.000000143291718
Root 8 : 14.372959335769720 Change is -0.000000131462190
Root 9 : 14.372959335770020 Change is -0.000000131462538
Root 10 : 15.467176352881740 Change is -0.000000530505038
Iteration 4 Dimension 50 NMult 48 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 0.158872789591254
Root 9 not converged, maximum delta is 0.158872789590083
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.680469072120043 Change is 0.000000000000147
Root 2 : 2.204283918979808 Change is 0.000000000000187
Root 3 : 9.065112381473700 Change is -0.000000000000018
Root 4 : 10.441127043764960 Change is -0.000000000000047
Root 5 : 10.953671756459750 Change is -0.000000000000811
Root 6 : 11.860339516869990 Change is 0.000000000000021
Root 7 : 13.718992736775390 Change is -0.000000000000054
Root 8 : 14.372959335745480 Change is -0.000000000024244
Root 9 : 14.372959335748530 Change is -0.000000000021486
Root 10 : 15.467176352882230 Change is 0.000000000000489
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.673 Y2= 0.673 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= 2.005 Y2= 1.005 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= 1.003 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= 1.015 Y2= 0.015 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= 1.003 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= 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= 1.001 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= 8 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= 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.9997 3.9987 0.2159
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5936 0.3524 0.1024
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.1455 0.0212 0.1743
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1956 0.0383 0.0585
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -0.9764 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 -0.7308 -0.7308 0.2823 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3121 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 0.2342 0.2342 4.1139 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2910 0.2910 0.1940
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1161 0.1161 0.0774
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.6805 eV -737.80 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.91234
1B -> 2B 0.91234
1A <- 2A 0.57906
1B <- 2B -0.57906
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.942828660354
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 2.2043 eV 562.47 nm f=0.2159 <S**2>=0.000
1A -> 2A 1.00026
1B -> 2B 1.00026
1A <- 2A -0.70738
1B <- 2B -0.70738
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.0651 eV 136.77 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70590
1B -> 3B 0.70590
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.4411 eV 118.75 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70389
1B -> 4B -0.70389
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.9537 eV 113.19 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 11.8603 eV 104.54 nm f=0.1024 <S**2>=0.000
1A -> 2A 0.10344
1A -> 4A 0.70778
1B -> 2B 0.10344
1B -> 4B 0.70778
1A <- 2A -0.10647
1B <- 2B -0.10647
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7190 eV 90.37 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70624
1B -> 5B -0.70624
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3730 eV 86.26 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70649
1B -> 7B -0.70649
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3730 eV 86.26 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70649
1B -> 6B 0.70649
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.4672 eV 80.16 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70682
1B -> 5B 0.70682
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:46:11 2021, MaxMem= 33554432 cpu: 3.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 62 6.803014
Leave Link 108 at Mon Jan 11 09:46:11 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 Mon Jan 11 09:46:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1469936691 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:46:11 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 Mon Jan 11 09:46:12 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:46:12 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:46:12 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:46:12 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=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=-0.879724578308691
DIIS: error= 1.13D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.879724578308691 IErMin= 1 ErrMin= 1.13D-04
ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-07 BMatP= 7.35D-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= 1.229 Goal= None Shift= 0.000
Gap= 1.229 Goal= None Shift= 0.000
RMSDP=1.52D-05 MaxDP=3.71D-04 OVMax= 5.71D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.879724989915440 Delta-E= -0.000000411607 Rises=F Damp=F
DIIS: error= 6.42D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.879724989915440 IErMin= 2 ErrMin= 6.42D-06
ErrMax= 6.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-09 BMatP= 7.35D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.305D-01 0.103D+01
Coeff: -0.305D-01 0.103D+01
Gap= 0.087 Goal= None Shift= 0.000
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=1.56D-06 MaxDP=3.32D-05 DE=-4.12D-07 OVMax= 3.51D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.879726511036586 Delta-E= -0.000001521121 Rises=F Damp=F
DIIS: error= 5.96D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.879726511036586 IErMin= 1 ErrMin= 5.96D-05
ErrMax= 5.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.61D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.087 Goal= None Shift= 0.000
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=1.56D-06 MaxDP=3.32D-05 DE=-1.52D-06 OVMax= 6.02D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.879726530405499 Delta-E= -0.000000019369 Rises=F Damp=F
DIIS: error= 2.19D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.879726530405499 IErMin= 2 ErrMin= 2.19D-06
ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 1.61D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.309D-01 0.103D+01
Coeff: -0.309D-01 0.103D+01
Gap= 0.087 Goal= None Shift= 0.000
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=4.85D-07 MaxDP=7.72D-06 DE=-1.94D-08 OVMax= 1.26D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.879726530340999 Delta-E= 0.000000000064 Rises=F Damp=F
DIIS: error= 2.72D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.879726530405499 IErMin= 2 ErrMin= 2.19D-06
ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 2.24D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.190D-01 0.630D+00 0.389D+00
Coeff: -0.190D-01 0.630D+00 0.389D+00
Gap= 0.087 Goal= None Shift= 0.000
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=1.96D-07 MaxDP=4.54D-06 DE= 6.45D-11 OVMax= 2.45D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.879726530228376 Delta-E= 0.000000000113 Rises=F Damp=F
DIIS: error= 3.84D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.879726530405499 IErMin= 2 ErrMin= 2.19D-06
ErrMax= 3.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 1.39D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.114D-02-0.451D-01 0.608D+00 0.436D+00
Coeff: 0.114D-02-0.451D-01 0.608D+00 0.436D+00
Gap= 0.087 Goal= None Shift= 0.000
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=1.15D-07 MaxDP=2.72D-06 DE= 1.13D-10 OVMax= 1.43D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.879726530453437 Delta-E= -0.000000000225 Rises=F Damp=F
DIIS: error= 2.58D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.879726530453437 IErMin= 5 ErrMin= 2.58D-09
ErrMax= 2.58D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-16 BMatP= 1.39D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.767D-04 0.323D-02-0.501D-01-0.357D-01 0.108D+01
Coeff: -0.767D-04 0.323D-02-0.501D-01-0.357D-01 0.108D+01
Gap= 0.087 Goal= None Shift= 0.000
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=4.71D-10 MaxDP=7.88D-09 DE=-2.25D-10 OVMax= 8.73D-09
SCF Done: E(UBHandHLYP) = -0.879726530453 A.U. after 7 cycles
NFock= 7 Conv=0.47D-09 -V/T= 2.1389
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.724445991034D-01 PE=-2.065868673598D+00 EE= 2.667038749885D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:46:13 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 0.12356085D+02
**** Warning!!: The smallest alpha delta epsilon is 0.86568544D-01
**** Warning!!: The largest beta MO coefficient is 0.12356085D+02
**** Warning!!: The smallest beta delta epsilon is 0.86568544D-01
Leave Link 801 at Mon Jan 11 09:46:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.633846707021354
Root 2 : 2.138485232390070
Root 3 : 9.034719394004686
Root 4 : 10.430878737969790
Root 5 : 10.913115407323560
Root 6 : 11.857995802937000
Root 7 : 13.794687143979010
Root 8 : 14.376302218811900
Root 9 : 14.376302218813850
Root 10 : 15.541851719755900
Iteration 2 Dimension 40 NMult 20 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 0.001127472510833
Root 8 not converged, maximum delta is 0.468375639525496
Root 9 not converged, maximum delta is 0.468375639524615
Root 10 not converged, maximum delta is 0.001164431834040
Excitation Energies [eV] at current iteration:
Root 1 : -1.633846387044988 Change is 0.000000319976366
Root 2 : 2.138443011314953 Change is -0.000042221075118
Root 3 : 9.034633573351053 Change is -0.000085820653632
Root 4 : 10.430717958048590 Change is -0.000160779921191
Root 5 : 10.913053482101380 Change is -0.000061925222181
Root 6 : 11.857856222803020 Change is -0.000139580133982
Root 7 : 13.794392004018460 Change is -0.000295139960551
Root 8 : 14.376280608547810 Change is -0.000021610264088
Root 9 : 14.376280608547950 Change is -0.000021610265897
Root 10 : 15.541531888549520 Change is -0.000319831206378
Iteration 3 Dimension 48 NMult 40 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 0.229536732050428
Root 9 not converged, maximum delta is 0.229536732046876
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.633846387045215 Change is -0.000000000000226
Root 2 : 2.138443011314953 Change is 0.000000000000000
Root 3 : 9.034633564654447 Change is -0.000000008696606
Root 4 : 10.430717958048610 Change is 0.000000000000015
Root 5 : 10.913053459741190 Change is -0.000000022360189
Root 6 : 11.857856222803080 Change is 0.000000000000062
Root 7 : 13.794391882337910 Change is -0.000000121680550
Root 8 : 14.376280546117640 Change is -0.000000062430165
Root 9 : 14.376280546119150 Change is -0.000000062428802
Root 10 : 15.541531379851070 Change is -0.000000508698447
Iteration 4 Dimension 50 NMult 48 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 0.342792461751160
Root 9 not converged, maximum delta is 0.342792461751006
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.633846387044938 Change is 0.000000000000277
Root 2 : 2.138443011314991 Change is 0.000000000000039
Root 3 : 9.034633564654403 Change is -0.000000000000045
Root 4 : 10.430717958048640 Change is 0.000000000000032
Root 5 : 10.913053459740950 Change is -0.000000000000242
Root 6 : 11.857856222803020 Change is -0.000000000000062
Root 7 : 13.794391882337940 Change is 0.000000000000030
Root 8 : 14.376280545228720 Change is -0.000000000888923
Root 9 : 14.376280545231730 Change is -0.000000000887418
Root 10 : 15.541531379850180 Change is -0.000000000000894
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.711 Y2= 0.711 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= 2.053 Y2= 1.053 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= 1.003 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= 1.016 Y2= 0.016 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= 5 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= 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= 1.001 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= 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= 2.000 S2= 2.000
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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.9925 3.9700 0.2080
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5922 0.3507 0.1019
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.1398 0.0196 0.1659
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1939 0.0376 0.0575
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -0.9513 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 -0.7302 -0.7302 0.2708 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3194 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 0.2271 0.2271 4.1839 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2786 0.2786 0.1857
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1148 0.1148 0.0766
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.6338 eV -758.85 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.92286
1B -> 2B 0.92286
1A <- 2A 0.59538
1B <- 2B -0.59538
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.939769282980
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 2.1384 eV 579.79 nm f=0.2080 <S**2>=0.000
1A -> 2A 1.01225
1B -> 2B 1.01225
1A <- 2A -0.72423
1B <- 2B -0.72423
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.0346 eV 137.23 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: 3.000-?Sym 10.4307 eV 118.86 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70400
1B -> 4B -0.70400
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.9131 eV 113.61 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 11.8579 eV 104.56 nm f=0.1019 <S**2>=0.000
1A -> 2A 0.10410
1A -> 4A 0.70779
1B -> 2B 0.10410
1B -> 4B 0.70779
1A <- 2A -0.10717
1B <- 2B -0.10717
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7944 eV 89.88 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70638
1B -> 5B -0.70638
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3763 eV 86.24 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.35481
1A -> 7A 0.61165
1B -> 6B -0.19045
1B -> 7B -0.68098
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3763 eV 86.24 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.61165
1A -> 7A 0.35481
1B -> 6B 0.68098
1B -> 7B -0.19045
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.5415 eV 79.78 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70687
1B -> 5B 0.70687
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 63 6.897500
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.650000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.650000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 75.2794296 75.2794296
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1449800571 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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 Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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=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=-0.878437987999806
DIIS: error= 1.02D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.878437987999806 IErMin= 1 ErrMin= 1.02D-04
ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-07 BMatP= 6.54D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.227 Goal= None Shift= 0.000
Gap= 1.227 Goal= None Shift= 0.000
RMSDP=1.43D-05 MaxDP=3.49D-04 OVMax= 5.40D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.878438358124117 Delta-E= -0.000000370124 Rises=F Damp=F
DIIS: error= 6.13D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.878438358124117 IErMin= 2 ErrMin= 6.13D-06
ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-09 BMatP= 6.54D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.326D-01 0.103D+01
Coeff: -0.326D-01 0.103D+01
Gap= 0.085 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=1.49D-06 MaxDP=3.11D-05 DE=-3.70D-07 OVMax= 3.41D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.878441252939684 Delta-E= -0.000002894816 Rises=F Damp=F
DIIS: error= 5.54D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.878441252939684 IErMin= 1 ErrMin= 5.54D-05
ErrMax= 5.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.49D-07
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=1.49D-06 MaxDP=3.11D-05 DE=-2.89D-06 OVMax= 5.42D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.878441270154867 Delta-E= -0.000000017215 Rises=F Damp=F
DIIS: error= 2.06D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.878441270154867 IErMin= 2 ErrMin= 2.06D-06
ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 1.49D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.300D-01 0.103D+01
Coeff: -0.300D-01 0.103D+01
Gap= 0.085 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=4.12D-07 MaxDP=5.22D-06 DE=-1.72D-08 OVMax= 2.95D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.878441270188769 Delta-E= -0.000000000034 Rises=F Damp=F
DIIS: error= 5.28D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.878441270188769 IErMin= 3 ErrMin= 5.28D-08
ErrMax= 5.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 1.89D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.121D-02-0.495D-01 0.105D+01
Coeff: 0.121D-02-0.495D-01 0.105D+01
Gap= 0.085 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=1.19D-08 MaxDP=1.77D-07 DE=-3.39D-11 OVMax= 1.45D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.878441270188818 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.46D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.878441270188818 IErMin= 4 ErrMin= 2.46D-09
ErrMax= 2.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-16 BMatP= 1.71D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.831D-04 0.358D-02-0.844D-01 0.108D+01
Coeff: -0.831D-04 0.358D-02-0.844D-01 0.108D+01
Gap= 0.085 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=4.29D-10 MaxDP=7.35D-09 DE=-4.91D-14 OVMax= 1.01D-08
SCF Done: E(UBHandHLYP) = -0.878441270189 A.U. after 6 cycles
NFock= 6 Conv=0.43D-09 -V/T= 2.1346
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.742571217750D-01 PE=-2.062773125851D+00 EE= 2.650946767396D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:46:20 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 0.12350965D+02
**** Warning!!: The smallest alpha delta epsilon is 0.84774673D-01
**** Warning!!: The largest beta MO coefficient is 0.12350965D+02
**** Warning!!: The smallest beta delta epsilon is 0.84774673D-01
Leave Link 801 at Mon Jan 11 09:46:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.588208994467982
Root 2 : 2.074430103486788
Root 3 : 9.007544783558851
Root 4 : 10.421534835374240
Root 5 : 10.875661442028720
Root 6 : 11.857223928954020
Root 7 : 13.863254441916040
Root 8 : 14.378316386417250
Root 9 : 14.378316386420060
Root 10 : 15.609287847571230
Iteration 2 Dimension 40 NMult 20 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 0.001034531397428
Root 8 not converged, maximum delta is 0.145045579926813
Root 9 not converged, maximum delta is 0.145045579926301
Root 10 not converged, maximum delta is 0.001085641528265
Excitation Energies [eV] at current iteration:
Root 1 : -1.588186218802674 Change is 0.000022775665308
Root 2 : 2.074387978634300 Change is -0.000042124852488
Root 3 : 9.007461423488310 Change is -0.000083360070540
Root 4 : 10.421396096024960 Change is -0.000138739349281
Root 5 : 10.875604178966920 Change is -0.000057263061796
Root 6 : 11.857102203288370 Change is -0.000121725665657
Root 7 : 13.863002449528370 Change is -0.000251992387666
Root 8 : 14.378284708851600 Change is -0.000031677565649
Root 9 : 14.378284708854720 Change is -0.000031677565335
Root 10 : 15.609001908925940 Change is -0.000285938645292
Iteration 3 Dimension 48 NMult 40 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 0.516716143196255
Root 9 not converged, maximum delta is 0.516716143192595
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.588186218802467 Change is 0.000000000000207
Root 2 : 2.074387978634181 Change is -0.000000000000119
Root 3 : 9.007461416744363 Change is -0.000000006743948
Root 4 : 10.421396096024970 Change is 0.000000000000009
Root 5 : 10.875604156554570 Change is -0.000000022412348
Root 6 : 11.857102203288410 Change is 0.000000000000042
Root 7 : 13.863002347910520 Change is -0.000000101617848
Root 8 : 14.378284664012210 Change is -0.000000044839396
Root 9 : 14.378284664013620 Change is -0.000000044841106
Root 10 : 15.609001424796680 Change is -0.000000484129262
Iteration 4 Dimension 50 NMult 48 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 0.227956739779342
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.227956739779773
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.588186218803269 Change is -0.000000000000802
Root 2 : 2.074387978634221 Change is 0.000000000000040
Root 3 : 9.007461416744144 Change is -0.000000000000219
Root 4 : 10.421396096024880 Change is -0.000000000000088
Root 5 : 10.875604156553590 Change is -0.000000000000982
Root 6 : 11.857102203288230 Change is -0.000000000000181
Root 7 : 13.863002347910380 Change is -0.000000000000139
Root 8 : 14.378284663382400 Change is -0.000000000631213
Root 9 : 14.378284663388680 Change is -0.000000000623525
Root 10 : 15.609001424796260 Change is -0.000000000000411
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.751 Y2= 0.751 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= 2.103 Y2= 1.103 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= 1.003 Y2= 0.003 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= 4 X2= 1.016 Y2= 0.016 X2-Y2-1= 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= 1.003 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= 6 X2= 1.025 Y2= 0.025 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= 1.001 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= 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= 2.000 S2= 2.000
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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.9849 3.9399 0.2002
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5895 0.3475 0.1009
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.1343 0.0180 0.1577
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1919 0.0368 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
Ground to excited state transition 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
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 -0.9262 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 -0.7300 -0.7300 0.2566 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3233 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 0.2197 0.2197 4.2535 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2665 0.2665 0.1777
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1131 0.1131 0.0754
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.5882 eV -780.67 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.93363
1B -> 2B 0.93363
1A <- 2A 0.61185
1B <- 2B -0.61185
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.936806042335
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 2.0744 eV 597.69 nm f=0.2002 <S**2>=0.000
1A -> 2A 1.02454
1B -> 2B 1.02454
1A <- 2A -0.74131
1B <- 2B -0.74131
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.0075 eV 137.65 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70616
1B -> 3B 0.70616
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.4214 eV 118.97 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10016
1A -> 4A 0.70411
1B -> 2B 0.10016
1B -> 4B -0.70411
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.8756 eV 114.00 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70749
1B -> 3B 0.70749
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.8571 eV 104.57 nm f=0.1009 <S**2>=0.000
1A -> 2A 0.10480
1A -> 4A 0.70780
1B -> 2B 0.10480
1B -> 4B 0.70780
1A <- 2A -0.10790
1B <- 2B -0.10790
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8630 eV 89.44 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70649
1B -> 5B -0.70649
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3783 eV 86.23 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.54533
1A -> 7A -0.45013
1B -> 6B -0.54533
1B -> 7B 0.45012
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3783 eV 86.23 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.45013
1A -> 7A 0.54533
1B -> 6B -0.45012
1B -> 7B -0.54533
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.6090 eV 79.43 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70691
1B -> 5B 0.70691
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:46:25 2021, MaxMem= 33554432 cpu: 3.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 64 6.991987
Leave Link 108 at Mon Jan 11 09:46:25 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 Mon Jan 11 09:46:26 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 0.1430208672 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:46:26 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 Mon Jan 11 09:46:26 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:46:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:46:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:46:27 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=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=-0.877209917960285
DIIS: error= 9.13D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.877209917960285 IErMin= 1 ErrMin= 9.13D-05
ErrMax= 9.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-07 BMatP= 6.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.225 Goal= None Shift= 0.000
Gap= 1.225 Goal= None Shift= 0.000
RMSDP=1.35D-05 MaxDP=3.26D-04 OVMax= 5.10D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.877210251976727 Delta-E= -0.000000334016 Rises=F Damp=F
DIIS: error= 5.84D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.877210251976727 IErMin= 2 ErrMin= 5.84D-06
ErrMax= 5.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 6.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.347D-01 0.103D+01
Coeff: -0.347D-01 0.103D+01
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=1.43D-06 MaxDP=2.93D-05 DE=-3.34D-07 OVMax= 3.32D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.877213782550734 Delta-E= -0.000003530574 Rises=F Damp=F
DIIS: error= 5.80D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.877213782550734 IErMin= 1 ErrMin= 5.80D-05
ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 1.64D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=1.43D-06 MaxDP=2.93D-05 DE=-3.53D-06 OVMax= 5.09D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.877213799701573 Delta-E= -0.000000017151 Rises=F Damp=F
DIIS: error= 2.03D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.877213799701573 IErMin= 2 ErrMin= 2.03D-06
ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 1.64D-07
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= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=3.69D-07 MaxDP=5.26D-06 DE=-1.72D-08 OVMax= 7.34D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.877213799692617 Delta-E= 0.000000000009 Rises=F Damp=F
DIIS: error= 1.59D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.877213799701573 IErMin= 3 ErrMin= 1.59D-06
ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 1.81D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.126D-01 0.459D+00 0.554D+00
Coeff: -0.126D-01 0.459D+00 0.554D+00
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=1.70D-07 MaxDP=3.97D-06 DE= 8.96D-12 OVMax= 2.12D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.877213799471151 Delta-E= 0.000000000221 Rises=F Damp=F
DIIS: error= 4.14D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.877213799701573 IErMin= 3 ErrMin= 1.59D-06
ErrMax= 4.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 4.75D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.897D-03-0.394D-01 0.749D+00 0.290D+00
Coeff: 0.897D-03-0.394D-01 0.749D+00 0.290D+00
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=1.23D-07 MaxDP=2.88D-06 DE= 2.21D-10 OVMax= 1.54D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.877213799730831 Delta-E= -0.000000000260 Rises=F Damp=F
DIIS: error= 1.68D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.877213799730831 IErMin= 5 ErrMin= 1.68D-09
ErrMax= 1.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-17 BMatP= 4.75D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.582D-04 0.268D-02-0.547D-01-0.211D-01 0.107D+01
Coeff: -0.582D-04 0.268D-02-0.547D-01-0.211D-01 0.107D+01
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=2.41D-10 MaxDP=3.20D-09 DE=-2.60D-10 OVMax= 4.30D-09
SCF Done: E(UBHandHLYP) = -0.877213799731 A.U. after 7 cycles
NFock= 7 Conv=0.24D-09 -V/T= 2.1304
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.760260281532D-01 PE=-2.059800495465D+00 EE= 2.635398003943D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:46:28 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 0.12346338D+02
**** Warning!!: The smallest alpha delta epsilon is 0.83052831D-01
**** Warning!!: The largest beta MO coefficient is 0.12346338D+02
**** Warning!!: The smallest beta delta epsilon is 0.83052831D-01
Leave Link 801 at Mon Jan 11 09:46:28 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 8 was old state 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -1.543488939581615
Root 2 : 2.012108748447818
Root 3 : 8.983546344963603
Root 4 : 10.413108570272640
Root 5 : 10.841362773536800
Root 6 : 11.857988274779680
Root 7 : 13.925040132248060
Root 8 : 14.379203729702190
Root 9 : 14.379203729703020
Root 10 : 15.669749949027190
Iteration 2 Dimension 40 NMult 20 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 0.159457497197185
Root 9 not converged, maximum delta is 0.159457497197039
Root 10 not converged, maximum delta is 0.001000462342300
Excitation Energies [eV] at current iteration:
Root 1 : -1.543488667265256 Change is 0.000000272316359
Root 2 : 2.012066677054016 Change is -0.000042071393802
Root 3 : 8.983464545711813 Change is -0.000081799251788
Root 4 : 10.412989187716410 Change is -0.000119382556229
Root 5 : 10.841309196455860 Change is -0.000053577080941
Root 6 : 11.857883637111990 Change is -0.000104637667697
Root 7 : 13.924830058870310 Change is -0.000210073377756
Root 8 : 14.379110565526360 Change is -0.000093164175832
Root 9 : 14.379110565527000 Change is -0.000093164176022
Root 10 : 15.669499845779350 Change is -0.000250103247840
Iteration 3 Dimension 46 NMult 40 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 0.140570208567070
Root 9 not converged, maximum delta is 0.140570208566800
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.543488667264883 Change is 0.000000000000373
Root 2 : 2.012066677053893 Change is -0.000000000000123
Root 3 : 8.983464545711813 Change is 0.000000000000000
Root 4 : 10.412989187716410 Change is 0.000000000000000
Root 5 : 10.841309173857490 Change is -0.000000022598375
Root 6 : 11.857883637111940 Change is -0.000000000000048
Root 7 : 13.924830058870340 Change is 0.000000000000036
Root 8 : 14.379110473031700 Change is -0.000000092494656
Root 9 : 14.379110473032130 Change is -0.000000092494867
Root 10 : 15.669499386878660 Change is -0.000000458900698
Iteration 4 Dimension 48 NMult 46 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 0.049098496912664
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.049098496912518
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.543488667264883 Change is 0.000000000000000
Root 2 : 2.012066677053852 Change is -0.000000000000041
Root 3 : 8.983464545711804 Change is -0.000000000000009
Root 4 : 10.412989187716410 Change is 0.000000000000000
Root 5 : 10.841309173858260 Change is 0.000000000000773
Root 6 : 11.857883637111950 Change is 0.000000000000014
Root 7 : 13.924830058870340 Change is 0.000000000000000
Root 8 : 14.379110470656460 Change is -0.000000002375670
Root 9 : 14.379110470656550 Change is -0.000000002375157
Root 10 : 15.669499386878440 Change is -0.000000000000221
Iteration 5 Dimension 50 NMult 48 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 0.180890781439112
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.180890781439297
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.543488667264830 Change is 0.000000000000053
Root 2 : 2.012066677053893 Change is 0.000000000000041
Root 3 : 8.983464545711842 Change is 0.000000000000036
Root 4 : 10.412989187716350 Change is -0.000000000000063
Root 5 : 10.841309173858220 Change is -0.000000000000038
Root 6 : 11.857883637111970 Change is 0.000000000000014
Root 7 : 13.924830058870280 Change is -0.000000000000066
Root 8 : 14.379110470296040 Change is -0.000000000360510
Root 9 : 14.379110470296640 Change is -0.000000000359819
Root 10 : 15.669499386878480 Change is 0.000000000000042
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.792 Y2= 0.792 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= 2.155 Y2= 1.155 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=-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= 1.016 Y2= 0.016 X2-Y2-1= 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= 1.003 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= 6 X2= 1.025 Y2= 0.025 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= 1.001 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= 8 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= 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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.9770 3.9085 0.1927
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5855 0.3428 0.0996
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.1289 0.0166 0.1497
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1893 0.0358 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
Ground to excited state transition 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
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 -0.9010 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 -0.7301 -0.7301 0.2398 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3235 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 0.2121 0.2121 4.3225 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2548 0.2548 0.1698
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1108 0.1108 0.0739
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.5435 eV -803.27 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.94468
1B -> 2B 0.94468
1A <- 2A 0.62849
1B <- 2B -0.62849
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.933935967011
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 2.0121 eV 616.20 nm f=0.1927 <S**2>=0.000
1A -> 2A 1.03713
1B -> 2B 1.03713
1A <- 2A -0.75861
1B <- 2B -0.75861
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 8.9835 eV 138.01 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 10.4130 eV 119.07 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10036
1A -> 4A 0.70421
1B -> 2B 0.10036
1B -> 4B -0.70421
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.8413 eV 114.36 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70753
1B -> 3B 0.70753
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.8579 eV 104.56 nm f=0.0996 <S**2>=0.000
1A -> 2A 0.10556
1A -> 4A 0.70781
1B -> 2B 0.10556
1B -> 4B 0.70781
1A <- 2A -0.10866
1B <- 2B -0.10866
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9248 eV 89.04 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70658
1B -> 5B -0.70658
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3791 eV 86.23 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.56200
1A -> 7A -0.42913
1B -> 6B -0.46069
1B -> 7B 0.53644
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3791 eV 86.23 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.42913
1A -> 7A 0.56200
1B -> 6B -0.53644
1B -> 7B -0.46069
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.6695 eV 79.12 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70695
1B -> 5B 0.70695
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 65 7.086473
Leave Link 108 at Mon Jan 11 09:46:33 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 3.750000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.750000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 71.3180587 71.3180587
Leave Link 202 at Mon Jan 11 09:46:33 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 0.1411139223 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:46:33 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 Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:46:34 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=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=-0.876037553793983
DIIS: error= 8.72D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.876037553793983 IErMin= 1 ErrMin= 8.72D-05
ErrMax= 8.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-07 BMatP= 5.92D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.224 Goal= None Shift= 0.000
Gap= 1.224 Goal= None Shift= 0.000
RMSDP=1.28D-05 MaxDP=3.05D-04 OVMax= 4.81D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.876037856189385 Delta-E= -0.000000302395 Rises=F Damp=F
DIIS: error= 5.53D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.876037856189385 IErMin= 2 ErrMin= 5.53D-06
ErrMax= 5.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 5.92D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-01 0.104D+01
Coeff: -0.363D-01 0.104D+01
Gap= 0.081 Goal= None Shift= 0.000
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=1.37D-06 MaxDP=2.76D-05 DE=-3.02D-07 OVMax= 3.24D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.876041262297579 Delta-E= -0.000003406108 Rises=F Damp=F
DIIS: error= 6.33D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.876041262297579 IErMin= 1 ErrMin= 6.33D-05
ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 1.95D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.081 Goal= None Shift= 0.000
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=1.37D-06 MaxDP=2.76D-05 DE=-3.41D-06 OVMax= 4.85D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.876041280287313 Delta-E= -0.000000017990 Rises=F Damp=F
DIIS: error= 2.10D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.876041280287313 IErMin= 2 ErrMin= 2.10D-06
ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 1.95D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.256D-01 0.103D+01
Coeff: -0.256D-01 0.103D+01
Gap= 0.081 Goal= None Shift= 0.000
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=3.19D-07 MaxDP=4.35D-06 DE=-1.80D-08 OVMax= 2.07D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.876041280311649 Delta-E= -0.000000000024 Rises=F Damp=F
DIIS: error= 6.78D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.876041280311649 IErMin= 3 ErrMin= 6.78D-08
ErrMax= 6.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 1.82D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.935D-03-0.456D-01 0.104D+01
Coeff: 0.935D-03-0.456D-01 0.104D+01
Gap= 0.081 Goal= None Shift= 0.000
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=6.02D-09 MaxDP=8.50D-08 DE=-2.43D-11 OVMax= 6.76D-08
SCF Done: E(UBHandHLYP) = -0.876041280312 A.U. after 5 cycles
NFock= 5 Conv=0.60D-08 -V/T= 2.1264
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.777499267655D-01 PE=-2.056941878131D+00 EE= 2.620367487637D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:46:35 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 0.12342288D+02
**** Warning!!: The smallest alpha delta epsilon is 0.81399480D-01
**** Warning!!: The largest beta MO coefficient is 0.12342288D+02
**** Warning!!: The smallest beta delta epsilon is 0.81399480D-01
Leave Link 801 at Mon Jan 11 09:46:35 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.499752986285205
Root 2 : 1.951471453694485
Root 3 : 8.962585743218645
Root 4 : 10.405389098990800
Root 5 : 10.810178382246780
Root 6 : 11.860048415661490
Root 7 : 13.980186764479970
Root 8 : 14.378950891866430
Root 9 : 14.378950891868260
Root 10 : 15.723321630527450
Iteration 2 Dimension 40 NMult 20 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 0.183974280878751
Root 9 not converged, maximum delta is 0.183974280878690
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.499748058251538 Change is 0.000004928033667
Root 2 : 1.951429493376399 Change is -0.000041960318086
Root 3 : 8.962504923373865 Change is -0.000080819844779
Root 4 : 10.405290729923140 Change is -0.000098369067664
Root 5 : 10.810127682315700 Change is -0.000050699931085
Root 6 : 11.859959131103410 Change is -0.000089284558083
Root 7 : 13.980015059843610 Change is -0.000171704636358
Root 8 : 14.378894822130040 Change is -0.000056069736393
Root 9 : 14.378894822131180 Change is -0.000056069737084
Root 10 : 15.723107313240220 Change is -0.000214317287231
Iteration 3 Dimension 44 NMult 40 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 0.276250698499706
Root 9 not converged, maximum delta is 0.276250698500579
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.499748058251401 Change is 0.000000000000137
Root 2 : 1.951429493375557 Change is -0.000000000000843
Root 3 : 8.962504923373830 Change is -0.000000000000036
Root 4 : 10.405290729923140 Change is 0.000000000000000
Root 5 : 10.810127682314990 Change is -0.000000000000707
Root 6 : 11.859959131103440 Change is 0.000000000000027
Root 7 : 13.980015059843670 Change is 0.000000000000060
Root 8 : 14.378894779986100 Change is -0.000000042143939
Root 9 : 14.378894779990280 Change is -0.000000042140894
Root 10 : 15.723107313240010 Change is -0.000000000000211
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.835 Y2= 0.835 X2-Y2-1= 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= 2.209 Y2= 1.209 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= 1.003 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= 4 X2= 1.016 Y2= 0.016 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= 1.003 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= 6 X2= 1.025 Y2= 0.025 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= 7 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= 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= 2.000 S2= 2.000
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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.9687 3.8759 0.1853
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5801 0.3365 0.0978
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.1236 0.0153 0.1420
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1862 0.0347 0.0530
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition 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
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 -0.8758 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 -0.7306 -0.7306 0.2209 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3197 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 0.2044 0.2044 4.3910 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2433 0.2433 0.1622
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1080 0.1080 0.0720
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.4997 eV -826.70 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.95600
1B -> 2B 0.95600
1A <- 2A 0.64529
1B <- 2B -0.64529
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.931156009718
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 1.9514 eV 635.35 nm f=0.1853 <S**2>=0.000
1A -> 2A 1.05002
1B -> 2B 1.05002
1A <- 2A -0.77614
1B <- 2B -0.77614
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 8.9625 eV 138.34 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70632
1B -> 3B 0.70632
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.4053 eV 119.15 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10059
1A -> 4A 0.70431
1B -> 2B 0.10059
1B -> 4B -0.70431
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.8101 eV 114.69 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70756
1B -> 3B 0.70756
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.8600 eV 104.54 nm f=0.0978 <S**2>=0.000
1A -> 2A 0.10638
1A -> 4A 0.70782
1B -> 2B 0.10638
1B -> 4B 0.70782
1A <- 2A -0.10946
1B <- 2B -0.10946
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9800 eV 88.69 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70666
1B -> 5B -0.70666
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3789 eV 86.23 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.49826
1A -> 7A 0.50173
1B -> 6B -0.50174
1B -> 7B -0.49825
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3789 eV 86.23 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.50173
1A -> 7A -0.49826
1B -> 6B 0.49825
1B -> 7B -0.50174
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7231 eV 78.85 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70698
1B -> 5B 0.70698
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 3.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 66 7.180959
Leave Link 108 at Mon Jan 11 09:46:39 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 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 Mon Jan 11 09:46:39 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 0.1392571602 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:46:39 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= 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 Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:46:39 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=-0.874918032193419
DIIS: error= 8.08D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.874918032193419 IErMin= 1 ErrMin= 8.08D-05
ErrMax= 8.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-07 BMatP= 5.80D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.223 Goal= None Shift= 0.000
Gap= 1.223 Goal= None Shift= 0.000
RMSDP=1.22D-05 MaxDP=2.86D-04 OVMax= 4.55D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.874918306824344 Delta-E= -0.000000274631 Rises=F Damp=F
DIIS: error= 5.39D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.874918306824344 IErMin= 2 ErrMin= 5.39D-06
ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 5.80D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.373D-01 0.104D+01
Coeff: -0.373D-01 0.104D+01
Gap= 0.080 Goal= None Shift= 0.000
Gap= 0.080 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV.
RMSDP=1.34D-06 MaxDP=2.61D-05 DE=-2.75D-07 OVMax= 3.17D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.874920985175173 Delta-E= -0.000002678351 Rises=F Damp=F
DIIS: error= 6.97D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.874920985175173 IErMin= 1 ErrMin= 6.97D-05
ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 2.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.080 Goal= None Shift= 0.000
Gap= 0.080 Goal= None Shift= 0.000
RMSDP=1.34D-06 MaxDP=2.61D-05 DE=-2.68D-06 OVMax= 4.55D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.874921003555640 Delta-E= -0.000000018380 Rises=F Damp=F
DIIS: error= 2.19D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.874921003555640 IErMin= 2 ErrMin= 2.19D-06
ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 2.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.238D-01 0.102D+01
Coeff: -0.238D-01 0.102D+01
Gap= 0.080 Goal= None Shift= 0.000
Gap= 0.080 Goal= None Shift= 0.000
RMSDP=2.61D-07 MaxDP=3.73D-06 DE=-1.84D-08 OVMax= 2.44D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.874921003575654 Delta-E= -0.000000000020 Rises=F Damp=F
DIIS: error= 3.69D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.874921003575654 IErMin= 3 ErrMin= 3.69D-07
ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-12 BMatP= 1.88D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.311D-03 0.448D-02 0.996D+00
Coeff: -0.311D-03 0.448D-02 0.996D+00
Gap= 0.080 Goal= None Shift= 0.000
Gap= 0.080 Goal= None Shift= 0.000
RMSDP=7.38D-08 MaxDP=1.76D-06 DE=-2.00D-11 OVMax= 9.23D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.874921003509097 Delta-E= 0.000000000067 Rises=F Damp=F
DIIS: error= 2.14D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.874921003575654 IErMin= 3 ErrMin= 3.69D-07
ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-11 BMatP= 2.70D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.758D-03-0.405D-01 0.886D+00 0.154D+00
Coeff: 0.758D-03-0.405D-01 0.886D+00 0.154D+00
Gap= 0.080 Goal= None Shift= 0.000
Gap= 0.080 Goal= None Shift= 0.000
RMSDP=6.30D-08 MaxDP=1.48D-06 DE= 6.66D-11 OVMax= 7.87D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.874921003577715 Delta-E= -0.000000000069 Rises=F Damp=F
DIIS: error= 1.30D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.874921003577715 IErMin= 5 ErrMin= 1.30D-09
ErrMax= 1.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-17 BMatP= 2.70D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.479D-04 0.260D-02-0.608D-01-0.992D-02 0.107D+01
Coeff: -0.479D-04 0.260D-02-0.608D-01-0.992D-02 0.107D+01
Gap= 0.080 Goal= None Shift= 0.000
Gap= 0.080 Goal= None Shift= 0.000
RMSDP=2.31D-10 MaxDP=5.43D-09 DE=-6.86D-11 OVMax= 6.15D-09
SCF Done: E(UBHandHLYP) = -0.874921003578 A.U. after 7 cycles
NFock= 7 Conv=0.23D-09 -V/T= 2.1225
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.794277245973D-01 PE=-2.054189037044D+00 EE= 2.605831487141D-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 0.12340666D+02
**** Warning!!: The smallest alpha delta epsilon is 0.79811258D-01
**** Warning!!: The largest beta MO coefficient is 0.12340666D+02
**** Warning!!: The smallest beta delta epsilon is 0.79811258D-01
Leave Link 801 at Mon Jan 11 09:46:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.456956704421969
Root 2 : 1.892470653512065
Root 3 : 8.944520923851853
Root 4 : 10.398147192169550
Root 5 : 10.782047246622240
Root 6 : 11.863118885807030
Root 7 : 14.028941520780540
Root 8 : 14.377799452627110
Root 9 : 14.377799452629480
Root 10 : 15.770226284798730
Iteration 2 Dimension 40 NMult 20 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 0.397748381964348
Root 9 not converged, maximum delta is 0.397748381967822
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.456955082406504 Change is 0.000001622015465
Root 2 : 1.892428907632774 Change is -0.000041745879291
Root 3 : 8.944440846429456 Change is -0.000080077422396
Root 4 : 10.398064422901970 Change is -0.000082769267580
Root 5 : 10.781998705313270 Change is -0.000048541308968
Root 6 : 11.863042768552890 Change is -0.000076117254142
Root 7 : 14.028804734093770 Change is -0.000136786686771
Root 8 : 14.377770230533000 Change is -0.000029222094107
Root 9 : 14.377770230533410 Change is -0.000029222096068
Root 10 : 15.770045731031970 Change is -0.000180553766760
Iteration 3 Dimension 44 NMult 40 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.061487595450280
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.061487595436156
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.456955082406814 Change is -0.000000000000310
Root 2 : 1.892428907632860 Change is 0.000000000000087
Root 3 : 8.944440846429428 Change is -0.000000000000029
Root 4 : 10.398064422901940 Change is -0.000000000000032
Root 5 : 10.781998705313210 Change is -0.000000000000062
Root 6 : 11.863042768552940 Change is 0.000000000000048
Root 7 : 14.028804734093750 Change is -0.000000000000024
Root 8 : 14.377770199251220 Change is -0.000000031282188
Root 9 : 14.377770199251500 Change is -0.000000031281499
Root 10 : 15.770045731033970 Change is 0.000000000002000
Iteration 4 Dimension 46 NMult 44 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.103859943069674
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.103859943081994
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.456955082406589 Change is 0.000000000000226
Root 2 : 1.892428907632643 Change is -0.000000000000217
Root 3 : 8.944440846429373 Change is -0.000000000000054
Root 4 : 10.398064422901960 Change is 0.000000000000023
Root 5 : 10.781998705313290 Change is 0.000000000000085
Root 6 : 11.863042768552950 Change is 0.000000000000008
Root 7 : 14.028804734093740 Change is -0.000000000000006
Root 8 : 14.377770198041440 Change is -0.000000001210060
Root 9 : 14.377770198041440 Change is -0.000000001209782
Root 10 : 15.770045731033980 Change is 0.000000000000012
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.879 Y2= 0.879 X2-Y2-1= 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= 2.265 Y2= 1.265 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= 1.003 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= 4 X2= 1.017 Y2= 0.017 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= 1.003 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= 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= 1.001 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= 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= 2.000 S2= 2.000
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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.9601 3.8422 0.1781
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5733 0.3287 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
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 -0.1185 0.0140 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 0.1827 0.0334 0.0510
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -0.8507 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 -0.7313 -0.7313 0.2000 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3117 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 0.1966 0.1966 4.4589 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2322 0.2322 0.1548
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1047 0.1047 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
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.4570 eV -850.98 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.96760
1B -> 2B 0.96760
1A <- 2A 0.66227
1B <- 2B -0.66227
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.928463119990
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 1.8924 eV 655.16 nm f=0.1781 <S**2>=0.000
1A -> 2A 1.06323
1B -> 2B 1.06323
1A <- 2A -0.79392
1B <- 2B -0.79392
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 8.9444 eV 138.62 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70638
1B -> 3B 0.70638
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.3981 eV 119.24 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10086
1A -> 4A 0.70441
1B -> 2B 0.10086
1B -> 4B -0.70441
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.7820 eV 114.99 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70760
1B -> 3B 0.70760
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.8630 eV 104.51 nm f=0.0955 <S**2>=0.000
1A -> 2A 0.10724
1A -> 4A 0.70783
1B -> 2B 0.10724
1B -> 4B 0.70783
1A <- 2A -0.11029
1B <- 2B -0.11029
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.0288 eV 88.38 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70672
1B -> 5B -0.70672
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3778 eV 86.23 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.65240
1A -> 7A -0.27271
1B -> 6B 0.65240
1B -> 7B 0.27271
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3778 eV 86.23 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.27271
1A -> 7A 0.65240
1B -> 6B 0.27271
1B -> 7B -0.65240
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7700 eV 78.62 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70701
1B -> 5B 0.70701
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 67 7.275446
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.850000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.850000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 67.6613392 67.6613392
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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=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 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= 1.80D-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 Mon Jan 11 09:46:46 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:46:46 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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=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=-0.873848509080468
DIIS: error= 7.50D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.873848509080468 IErMin= 1 ErrMin= 7.50D-05
ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-07 BMatP= 5.55D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.223 Goal= None Shift= 0.000
Gap= 1.223 Goal= None Shift= 0.000
RMSDP=1.19D-05 MaxDP=2.69D-04 OVMax= 4.32D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.873848759285581 Delta-E= -0.000000250205 Rises=F Damp=F
DIIS: error= 5.66D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.873848759285581 IErMin= 2 ErrMin= 5.66D-06
ErrMax= 5.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 5.55D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.385D-01 0.104D+01
Coeff: -0.385D-01 0.104D+01
Gap= 0.078 Goal= None Shift= 0.000
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=1.32D-06 MaxDP=2.48D-05 DE=-2.50D-07 OVMax= 3.12D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.873850370637705 Delta-E= -0.000001611352 Rises=F Damp=F
DIIS: error= 7.66D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.873850370637705 IErMin= 1 ErrMin= 7.66D-05
ErrMax= 7.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 2.43D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.078 Goal= None Shift= 0.000
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=1.32D-06 MaxDP=2.48D-05 DE=-1.61D-06 OVMax= 4.12D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.873850387871995 Delta-E= -0.000000017234 Rises=F Damp=F
DIIS: error= 2.23D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.873850387871995 IErMin= 2 ErrMin= 2.23D-06
ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 2.43D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.230D-01 0.102D+01
Coeff: -0.230D-01 0.102D+01
Gap= 0.078 Goal= None Shift= 0.000
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=1.82D-07 MaxDP=2.63D-06 DE=-1.72D-08 OVMax= 1.92D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.873850387893798 Delta-E= -0.000000000022 Rises=F Damp=F
DIIS: error= 7.74D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.873850387893798 IErMin= 3 ErrMin= 7.74D-08
ErrMax= 7.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 1.93D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.918D-03-0.522D-01 0.105D+01
Coeff: 0.918D-03-0.522D-01 0.105D+01
Gap= 0.078 Goal= None Shift= 0.000
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=3.78D-09 MaxDP=7.92D-08 DE=-2.18D-11 OVMax= 1.17D-07
SCF Done: E(UBHandHLYP) = -0.873850387894 A.U. after 5 cycles
NFock= 5 Conv=0.38D-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= 7.810585826862D-01 PE=-2.051534303398D+00 EE= 2.591767072100D-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 0.12343203D+02
**** Warning!!: The smallest alpha delta epsilon is 0.78284985D-01
**** Warning!!: The largest beta MO coefficient is 0.12343203D+02
**** Warning!!: The smallest beta delta epsilon is 0.78284985D-01
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.415098289252661
Root 2 : 1.835061309638648
Root 3 : 8.929209205404325
Root 4 : 10.391125468094500
Root 5 : 10.756894104946620
Root 6 : 11.866877998679260
Root 7 : 14.071639058527610
Root 8 : 14.375898148658110
Root 9 : 14.375898148659160
Root 10 : 15.810781486745440
Iteration 2 Dimension 40 NMult 20 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 0.502745187356762
Root 9 not converged, maximum delta is 0.502745187354467
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.415100464732923 Change is -0.000002175480262
Root 2 : 1.835019900984471 Change is -0.000041408654177
Root 3 : 8.929129840540876 Change is -0.000079364863448
Root 4 : 10.391052898241450 Change is -0.000072569853044
Root 5 : 10.756847193891580 Change is -0.000046911055040
Root 6 : 11.866812544331830 Change is -0.000065454347430
Root 7 : 14.071532150335760 Change is -0.000106908191845
Root 8 : 14.375863022259420 Change is -0.000035126398684
Root 9 : 14.375863022259580 Change is -0.000035126399582
Root 10 : 15.810648932599170 Change is -0.000132554146263
Iteration 3 Dimension 44 NMult 40 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 0.435790654586396
Root 9 not converged, maximum delta is 0.435790654585951
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.415100464732865 Change is 0.000000000000058
Root 2 : 1.835019900985322 Change is 0.000000000000851
Root 3 : 8.929129840540821 Change is -0.000000000000056
Root 4 : 10.391052898241390 Change is -0.000000000000063
Root 5 : 10.756847193891270 Change is -0.000000000000307
Root 6 : 11.866812544331690 Change is -0.000000000000139
Root 7 : 14.071532150335800 Change is 0.000000000000036
Root 8 : 14.375862979728590 Change is -0.000000042530833
Root 9 : 14.375862979730150 Change is -0.000000042529428
Root 10 : 15.810648932600380 Change is 0.000000000001205
Iteration 4 Dimension 46 NMult 44 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.391268369952563
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.391268369952268
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.415100464732865 Change is 0.000000000000000
Root 2 : 1.835019900985143 Change is -0.000000000000179
Root 3 : 8.929129840540847 Change is 0.000000000000027
Root 4 : 10.391052898241450 Change is 0.000000000000056
Root 5 : 10.756847193891290 Change is 0.000000000000017
Root 6 : 11.866812544331760 Change is 0.000000000000076
Root 7 : 14.071532150335770 Change is -0.000000000000030
Root 8 : 14.375862957380040 Change is -0.000000022350115
Root 9 : 14.375862957380580 Change is -0.000000022348006
Root 10 : 15.810648932600320 Change is -0.000000000000063
Iteration 5 Dimension 48 NMult 46 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 0.025806540363873
Root 9 not converged, maximum delta is 0.025806540363842
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.415100464733998 Change is -0.000000000001133
Root 2 : 1.835019900985053 Change is -0.000000000000089
Root 3 : 8.929129840540821 Change is -0.000000000000027
Root 4 : 10.391052898241450 Change is 0.000000000000008
Root 5 : 10.756847193891330 Change is 0.000000000000038
Root 6 : 11.866812544331680 Change is -0.000000000000083
Root 7 : 14.071532150335780 Change is 0.000000000000012
Root 8 : 14.375862957215940 Change is -0.000000000164102
Root 9 : 14.375862957216390 Change is -0.000000000164189
Root 10 : 15.810648932600300 Change is -0.000000000000015
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.925 Y2= 0.925 X2-Y2-1=-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= 2.323 Y2= 1.323 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= 1.003 Y2= 0.003 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= 1.017 Y2= 0.017 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= 1.003 Y2= 0.003 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=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
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= 2.000 S2= 2.000
ExtSpn: IState= 8 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= 2.000 S2= 2.000
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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.9512 3.8073 0.1712
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5651 0.3194 0.0929
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.1135 0.0129 0.1273
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1786 0.0319 0.0488
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -0.8257 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 -0.7322 -0.7322 0.1774 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2993 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 0.1888 0.1888 4.5262 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2214 0.2214 0.1476
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1009 0.1009 0.0673
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.4151 eV -876.15 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.97949
1B -> 2B 0.97949
1A <- 2A 0.67945
1B <- 2B -0.67945
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.925854375342
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 1.8350 eV 675.66 nm f=0.1712 <S**2>=0.000
1A -> 2A 1.07676
1B -> 2B 1.07676
1A <- 2A -0.81196
1B <- 2B -0.81196
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 8.9291 eV 138.85 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 10.3911 eV 119.32 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10116
1A -> 4A 0.70450
1B -> 2B 0.10116
1B -> 4B -0.70450
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.7568 eV 115.26 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70762
1B -> 3B 0.70762
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.8668 eV 104.48 nm f=0.0929 <S**2>=0.000
1A -> 2A 0.10815
1A -> 4A 0.70784
1B -> 2B 0.10815
1B -> 4B 0.70784
1A <- 2A -0.11116
1B <- 2B -0.11116
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.0715 eV 88.11 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70677
1B -> 5B -0.70677
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3759 eV 86.24 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.69744
1A -> 7A -0.11655
1B -> 6B 0.11653
1B -> 7B 0.69744
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3759 eV 86.24 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.11655
1A -> 7A 0.69744
1B -> 6B -0.69744
1B -> 7B 0.11653
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8106 eV 78.42 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70703
1B -> 5B 0.70703
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 3.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 68 7.369932
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.900000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.900000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 65.9375543 65.9375543
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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=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:46:52 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= 1.80D-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 Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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=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=-0.872826240150281
DIIS: error= 7.63D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.872826240150281 IErMin= 1 ErrMin= 7.63D-05
ErrMax= 7.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 5.04D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.222 Goal= None Shift= 0.000
Gap= 1.222 Goal= None Shift= 0.000
RMSDP=1.22D-05 MaxDP=2.53D-04 OVMax= 4.12D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.872826469293877 Delta-E= -0.000000229144 Rises=F Damp=F
DIIS: error= 5.88D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.872826469293877 IErMin= 2 ErrMin= 5.88D-06
ErrMax= 5.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 5.04D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.408D-01 0.104D+01
Coeff: -0.408D-01 0.104D+01
Gap= 0.077 Goal= None Shift= 0.000
Gap= 0.077 Goal= None Shift= 0.000
RMSDP=1.33D-06 MaxDP=2.37D-05 DE=-2.29D-07 OVMax= 3.09D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.872826960016700 Delta-E= -0.000000490723 Rises=F Damp=F
DIIS: error= 7.76D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.872826960016700 IErMin= 1 ErrMin= 7.76D-05
ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 2.25D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.077 Goal= None Shift= 0.000
Gap= 0.077 Goal= None Shift= 0.000
RMSDP=1.33D-06 MaxDP=2.37D-05 DE=-4.91D-07 OVMax= 3.72D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.872826974585783 Delta-E= -0.000000014569 Rises=F Damp=F
DIIS: error= 2.19D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.872826974585783 IErMin= 2 ErrMin= 2.19D-06
ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 2.25D-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= 0.077 Goal= None Shift= 0.000
Gap= 0.077 Goal= None Shift= 0.000
RMSDP=1.63D-07 MaxDP=3.97D-06 DE=-1.46D-08 OVMax= 1.69D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.872826974383741 Delta-E= 0.000000000202 Rises=F Damp=F
DIIS: error= 3.95D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.872826974585783 IErMin= 2 ErrMin= 2.19D-06
ErrMax= 3.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 2.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.172D-01 0.739D+00 0.278D+00
Coeff: -0.172D-01 0.739D+00 0.278D+00
Gap= 0.077 Goal= None Shift= 0.000
Gap= 0.077 Goal= None Shift= 0.000
RMSDP=2.30D-07 MaxDP=5.46D-06 DE= 2.02D-10 OVMax= 2.87D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.872826974390625 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 3.89D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.872826974585783 IErMin= 2 ErrMin= 2.19D-06
ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 2.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.873D-03-0.507D-01 0.517D+00 0.533D+00
Coeff: 0.873D-03-0.507D-01 0.517D+00 0.533D+00
Gap= 0.077 Goal= None Shift= 0.000
Gap= 0.077 Goal= None Shift= 0.000
RMSDP=1.14D-07 MaxDP=2.78D-06 DE=-6.88D-12 OVMax= 1.42D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.872826974616974 Delta-E= -0.000000000226 Rises=F Damp=F
DIIS: error= 2.06D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.872826974616974 IErMin= 5 ErrMin= 2.06D-09
ErrMax= 2.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-16 BMatP= 2.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.565D-04 0.341D-02-0.399D-01-0.409D-01 0.108D+01
Coeff: -0.565D-04 0.341D-02-0.399D-01-0.409D-01 0.108D+01
Gap= 0.077 Goal= None Shift= 0.000
Gap= 0.077 Goal= None Shift= 0.000
RMSDP=4.24D-10 MaxDP=8.83D-09 DE=-2.26D-10 OVMax= 7.18D-09
SCF Done: E(UBHandHLYP) = -0.872826974617 A.U. after 7 cycles
NFock= 7 Conv=0.42D-09 -V/T= 2.1152
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.826418862369D-01 PE=-2.048970619775D+00 EE= 2.578152951801D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:46:54 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 0.12344994D+02
**** Warning!!: The smallest alpha delta epsilon is 0.76817652D-01
**** Warning!!: The largest beta MO coefficient is 0.12344994D+02
**** Warning!!: The smallest beta delta epsilon is 0.76817652D-01
Leave Link 801 at Mon Jan 11 09:46:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : -1.374156697950563
Root 2 : 1.779200555346426
Root 3 : 8.916509980062555
Root 4 : 10.384058495808270
Root 5 : 10.734633891634390
Root 6 : 11.870980534110070
Root 7 : 14.108678504382960
Root 8 : 14.373308732177510
Root 9 : 14.373308732179200
Root 10 : 15.845447224213900
Iteration 2 Dimension 40 NMult 20 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 0.078639235736769
Root 9 not converged, maximum delta is 0.078639235736751
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.374172390340823 Change is -0.000015692390259
Root 2 : 1.779159605747975 Change is -0.000040949598451
Root 3 : 8.916431444567108 Change is -0.000078535495447
Root 4 : 10.383990362124890 Change is -0.000068133683374
Root 5 : 10.734588694833760 Change is -0.000045196800633
Root 6 : 11.870923106838690 Change is -0.000057427271385
Root 7 : 14.108596205417000 Change is -0.000082298965951
Root 8 : 14.373291061590130 Change is -0.000017670587383
Root 9 : 14.373291061591730 Change is -0.000017670587462
Root 10 : 15.845333285839560 Change is -0.000113938374341
Iteration 3 Dimension 44 NMult 40 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 0.020304320598934
Root 9 not converged, maximum delta is 0.020304320597904
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.374172390340883 Change is -0.000000000000060
Root 2 : 1.779159605747651 Change is -0.000000000000324
Root 3 : 8.916431444567081 Change is -0.000000000000027
Root 4 : 10.383990362124830 Change is -0.000000000000063
Root 5 : 10.734588694834190 Change is 0.000000000000429
Root 6 : 11.870923106838690 Change is 0.000000000000000
Root 7 : 14.108596205416980 Change is -0.000000000000027
Root 8 : 14.373291001037140 Change is -0.000000060552983
Root 9 : 14.373291001040980 Change is -0.000000060550754
Root 10 : 15.845333285838000 Change is -0.000000000001556
Iteration 4 Dimension 46 NMult 44 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.176101682086544
Root 9 not converged, maximum delta is 0.176101682085932
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.374172390340674 Change is 0.000000000000209
Root 2 : 1.779159605747697 Change is 0.000000000000046
Root 3 : 8.916431444567090 Change is 0.000000000000009
Root 4 : 10.383990362124790 Change is -0.000000000000039
Root 5 : 10.734588694834200 Change is 0.000000000000008
Root 6 : 11.870923106838680 Change is -0.000000000000008
Root 7 : 14.108596205416980 Change is 0.000000000000000
Root 8 : 14.373291000638330 Change is -0.000000000398815
Root 9 : 14.373291000638770 Change is -0.000000000402204
Root 10 : 15.845333285837980 Change is -0.000000000000021
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.973 Y2= 0.973 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= 2.383 Y2= 1.383 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= 1.003 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= 1.017 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= 5 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= 6 X2= 1.027 Y2= 0.027 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= 7 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= 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= 2.000 S2= 2.000
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= 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.9420 3.7713 0.1644
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5555 0.3086 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
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 -0.1086 0.0118 0.1204
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1740 0.0303 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
Ground to excited state transition 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
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8007 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.7333 -0.7333 0.1534 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2826 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 0.1809 0.1809 4.5930 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2110 0.2110 0.1407
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0967 0.0967 0.0645
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.3742 eV -902.25 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.99167
1B -> 2B 0.99167
1A <- 2A 0.69682
1B <- 2B -0.69682
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.923326882942
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 1.7792 eV 696.87 nm f=0.1644 <S**2>=0.000
1A -> 2A 1.09062
1B -> 2B 1.09062
1A <- 2A -0.83026
1B <- 2B -0.83026
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 8.9164 eV 139.05 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70646
1B -> 3B 0.70646
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.3840 eV 119.40 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10149
1A -> 4A 0.70459
1B -> 2B 0.10149
1B -> 4B -0.70459
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.7346 eV 115.50 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70765
1B -> 3B 0.70765
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.8709 eV 104.44 nm f=0.0898 <S**2>=0.000
1A -> 2A 0.10911
1A -> 4A 0.70785
1B -> 2B 0.10911
1B -> 4B 0.70785
1A <- 2A -0.11206
1B <- 2B -0.11206
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1086 eV 87.88 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70681
1B -> 5B -0.70681
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3733 eV 86.26 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.67344
1A -> 7A -0.21559
1B -> 6B 0.65900
1B -> 7B 0.25635
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3733 eV 86.26 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.21559
1A -> 7A 0.67344
1B -> 6B 0.25635
1B -> 7B -0.65900
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8453 eV 78.25 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70705
1B -> 5B 0.70705
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:46:57 2021, MaxMem= 33554432 cpu: 3.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 69 7.464418
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.950000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.950000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 64.2788143 64.2788143
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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 0.1339689136 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:46:57 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= 1.80D-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 Mon Jan 11 09:46:58 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:46:58 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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
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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=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=-0.871848642415969
DIIS: error= 7.49D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.871848642415969 IErMin= 1 ErrMin= 7.49D-05
ErrMax= 7.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-07 BMatP= 4.34D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.222 Goal= None Shift= 0.000
Gap= 1.222 Goal= None Shift= 0.000
RMSDP=1.33D-05 MaxDP=2.39D-04 OVMax= 3.95D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.871848854440912 Delta-E= -0.000000212025 Rises=F Damp=F
DIIS: error= 6.05D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.871848854440912 IErMin= 2 ErrMin= 6.05D-06
ErrMax= 6.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 4.34D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.449D-01 0.104D+01
Coeff: -0.449D-01 0.104D+01
Gap= 0.075 Goal= None Shift= 0.000
Gap= 0.075 Goal= None Shift= 0.000
RMSDP=1.37D-06 MaxDP=2.24D-05 DE=-2.12D-07 OVMax= 3.07D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.871848411200392 Delta-E= 0.000000443241 Rises=F Damp=F
DIIS: error= 7.15D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.871848411200392 IErMin= 1 ErrMin= 7.15D-05
ErrMax= 7.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.80D-07
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=1.37D-06 MaxDP=2.24D-05 DE= 4.43D-07 OVMax= 3.67D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.871848422894963 Delta-E= -0.000000011695 Rises=F Damp=F
DIIS: error= 2.03D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.871848422894963 IErMin= 2 ErrMin= 2.03D-06
ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 1.80D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.262D-01 0.103D+01
Coeff: -0.262D-01 0.103D+01
Gap= 0.075 Goal= None Shift= 0.000
Gap= 0.075 Goal= None Shift= 0.000
RMSDP=8.73D-08 MaxDP=1.27D-06 DE=-1.17D-08 OVMax= 3.01D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.871848422927928 Delta-E= -0.000000000033 Rises=F Damp=F
DIIS: error= 1.02D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.871848422927928 IErMin= 3 ErrMin= 1.02D-07
ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-13 BMatP= 2.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-02-0.636D-01 0.106D+01
Coeff: 0.113D-02-0.636D-01 0.106D+01
Gap= 0.075 Goal= None Shift= 0.000
Gap= 0.075 Goal= None Shift= 0.000
RMSDP=1.15D-08 MaxDP=1.68D-07 DE=-3.30D-11 OVMax= 2.18D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.871848422928037 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.39D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.871848422928037 IErMin= 4 ErrMin= 2.39D-09
ErrMax= 2.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-16 BMatP= 3.98D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.631D-04 0.385D-02-0.751D-01 0.107D+01
Coeff: -0.631D-04 0.385D-02-0.751D-01 0.107D+01
Gap= 0.075 Goal= None Shift= 0.000
Gap= 0.075 Goal= None Shift= 0.000
RMSDP=4.84D-10 MaxDP=1.07D-08 DE=-1.09D-13 OVMax= 1.19D-08
SCF Done: E(UBHandHLYP) = -0.871848422928 A.U. after 6 cycles
NFock= 6 Conv=0.48D-09 -V/T= 2.1118
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.841771736697D-01 PE=-2.046491286476D+00 EE= 2.564967763114D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:46:59 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 0.12346084D+02
**** Warning!!: The smallest alpha delta epsilon is 0.75406425D-01
**** Warning!!: The largest beta MO coefficient is 0.12346084D+02
**** Warning!!: The smallest beta delta epsilon is 0.75406425D-01
Leave Link 801 at Mon Jan 11 09:46:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 8 was old state 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -1.334145618840635
Root 2 : 1.724847183948269
Root 3 : 8.906286848673959
Root 4 : 10.376682846925140
Root 5 : 10.715177773351830
Root 6 : 11.875073279425030
Root 7 : 14.140503439004900
Root 8 : 14.370204049640350
Root 9 : 14.370204049642700
Root 10 : 15.874663781271150
Iteration 2 Dimension 40 NMult 20 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 0.325110647158857
Root 9 not converged, maximum delta is 0.325110647159253
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.334160037326137 Change is -0.000014418485502
Root 2 : 1.724806801441408 Change is -0.000040382506861
Root 3 : 8.906209349721317 Change is -0.000077498952643
Root 4 : 10.376615616394660 Change is -0.000067230530482
Root 5 : 10.715133895710530 Change is -0.000043877641296
Root 6 : 11.875021322306310 Change is -0.000051957118719
Root 7 : 14.140440610609410 Change is -0.000062828395490
Root 8 : 14.370163274146950 Change is -0.000040775493392
Root 9 : 14.370163274148110 Change is -0.000040775494586
Root 10 : 15.874567056838740 Change is -0.000096724432415
Iteration 3 Dimension 44 NMult 40 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 0.336608738666397
Root 9 not converged, maximum delta is 0.336608738666088
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.334160037325644 Change is 0.000000000000493
Root 2 : 1.724806801441551 Change is 0.000000000000143
Root 3 : 8.906209349721344 Change is 0.000000000000027
Root 4 : 10.376615616394640 Change is -0.000000000000024
Root 5 : 10.715133895710120 Change is -0.000000000000414
Root 6 : 11.875021322306210 Change is -0.000000000000104
Root 7 : 14.140440610609430 Change is 0.000000000000021
Root 8 : 14.370163251607880 Change is -0.000000022539074
Root 9 : 14.370163251608180 Change is -0.000000022539935
Root 10 : 15.874567056837250 Change is -0.000000000001489
Iteration 4 Dimension 46 NMult 44 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.312776781528449
Root 9 not converged, maximum delta is 0.312776781527757
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.334160037326075 Change is -0.000000000000431
Root 2 : 1.724806801441313 Change is -0.000000000000238
Root 3 : 8.906209349721353 Change is 0.000000000000009
Root 4 : 10.376615616394630 Change is -0.000000000000008
Root 5 : 10.715133895710060 Change is -0.000000000000062
Root 6 : 11.875021322306160 Change is -0.000000000000048
Root 7 : 14.140440610609430 Change is 0.000000000000000
Root 8 : 14.370163251572030 Change is -0.000000000035851
Root 9 : 14.370163251574870 Change is -0.000000000033304
Root 10 : 15.874567056837200 Change is -0.000000000000042
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.023 Y2= 1.023 X2-Y2-1= 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= 2.445 Y2= 1.445 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= 1.003 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= 4 X2= 1.018 Y2= 0.018 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= 1.003 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= 6 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= 0.000 S2= 0.000
ExtSpn: IState= 7 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= 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= 2.000 S2= 2.000
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= 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= 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 1.9325 3.7344 0.1578
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5445 0.2965 0.0863
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 -0.1039 0.0108 0.1136
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1690 0.0286 0.0436
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -0.7759 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 -0.7346 -0.7346 0.1281 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2614 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 0.1731 0.1731 4.6592 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2009 0.2009 0.1339
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0920 0.0920 0.0613
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.3342 eV -929.31 nm f=-0.0000 <S**2>=2.000
1A -> 2A -1.00415
1B -> 2B 1.00415
1A <- 2A 0.71440
1B <- 2B -0.71440
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.920877904272
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 1.7248 eV 718.83 nm f=0.1578 <S**2>=0.000
1A -> 2A 1.10482
1B -> 2B 1.10482
1A <- 2A -0.84883
1B <- 2B -0.84883
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 8.9062 eV 139.21 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 10.3766 eV 119.48 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10184
1A -> 4A 0.70467
1B -> 2B 0.10184
1B -> 4B -0.70467
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.7151 eV 115.71 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70767
1B -> 3B 0.70767
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.8750 eV 104.41 nm f=0.0863 <S**2>=0.000
1A -> 2A 0.11011
1A -> 4A 0.70786
1B -> 2B 0.11011
1B -> 4B 0.70786
1A <- 2A -0.11298
1B <- 2B -0.11298
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1404 eV 87.68 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70685
1B -> 5B -0.70685
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3702 eV 86.28 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.15804
1A -> 7A 0.68922
1B -> 6B 0.47645
1B -> 7B -0.52249
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3702 eV 86.28 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.68922
1A -> 7A -0.15804
1B -> 6B 0.52249
1B -> 7B 0.47645
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8746 eV 78.10 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70707
1B -> 5B 0.70707
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 3.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 70 7.558905
Leave Link 108 at Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 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 Mon Jan 11 09:47:03 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 0.1322943021 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Jan 11 09:47:03 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= 1.80D-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 Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-21053.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 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 Mon Jan 11 09:47:04 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=-0.870913320782310
DIIS: error= 7.11D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.870913320782310 IErMin= 1 ErrMin= 7.11D-05
ErrMax= 7.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-07 BMatP= 3.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.222 Goal= None Shift= 0.000
Gap= 1.222 Goal= None Shift= 0.000
RMSDP=1.53D-05 MaxDP=2.25D-04 OVMax= 3.82D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.870913519808460 Delta-E= -0.000000199026 Rises=F Damp=F
DIIS: error= 6.16D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.870913519808460 IErMin= 2 ErrMin= 6.16D-06
ErrMax= 6.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 3.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.506D-01 0.105D+01
Coeff: -0.506D-01 0.105D+01
Gap= 0.074 Goal= None Shift= 0.000
Gap= 0.074 Goal= None Shift= 0.000
RMSDP=1.42D-06 MaxDP=2.12D-05 DE=-1.99D-07 OVMax= 3.06D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.870912493897288 Delta-E= 0.000001025911 Rises=F Damp=F
DIIS: error= 5.95D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.870912493897288 IErMin= 1 ErrMin= 5.95D-05
ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.30D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.074 Goal= None Shift= 0.000
Gap= 0.074 Goal= None Shift= 0.000
RMSDP=1.42D-06 MaxDP=2.12D-05 DE= 1.03D-06 OVMax= 4.12D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.870912503945754 Delta-E= -0.000000010048 Rises=F Damp=F
DIIS: error= 1.78D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.870912503945754 IErMin= 2 ErrMin= 1.78D-06
ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 1.30D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.314D-01 0.103D+01
Coeff: -0.314D-01 0.103D+01
Gap= 0.074 Goal= None Shift= 0.000
Gap= 0.074 Goal= None Shift= 0.000
RMSDP=2.25D-07 MaxDP=4.75D-06 DE=-1.00D-08 OVMax= 1.68D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.870912503766110 Delta-E= 0.000000000180 Rises=F Damp=F
DIIS: error= 3.92D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.870912503945754 IErMin= 2 ErrMin= 1.78D-06
ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 2.21D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.224D-01 0.723D+00 0.299D+00
Coeff: -0.224D-01 0.723D+00 0.299D+00
Gap= 0.074 Goal= None Shift= 0.000
Gap= 0.074 Goal= None Shift= 0.000
RMSDP=2.55D-07 MaxDP=6.10D-06 DE= 1.80D-10 OVMax= 3.18D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.870912503648290 Delta-E= 0.000000000118 Rises=F Damp=F
DIIS: error= 4.83D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.870912503945754 IErMin= 2 ErrMin= 1.78D-06
ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-10 BMatP= 2.21D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.111D-02-0.559D-01 0.578D+00 0.476D+00
Coeff: 0.111D-02-0.559D-01 0.578D+00 0.476D+00
Gap= 0.074 Goal= None Shift= 0.000
Gap= 0.074 Goal= None Shift= 0.000
RMSDP=1.41D-07 MaxDP=3.45D-06 DE= 1.18D-10 OVMax= 1.75D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.870912503993981 Delta-E= -0.000000000346 Rises=F Damp=F
DIIS: error= 1.92D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.870912503993981 IErMin= 5 ErrMin= 1.92D-09
ErrMax= 1.92D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-16 BMatP= 2.21D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.505D-04 0.297D-02-0.371D-01-0.303D-01 0.106D+01
Coeff: -0.505D-04 0.297D-02-0.371D-01-0.303D-01 0.106D+01
Gap= 0.074 Goal= None Shift= 0.000
Gap= 0.074 Goal= None Shift= 0.000
RMSDP=3.74D-10 MaxDP=7.71D-09 DE=-3.46D-10 OVMax= 7.39D-09
SCF Done: E(UBHandHLYP) = -0.870912503994 A.U. after 7 cycles
NFock= 7 Conv=0.37D-09 -V/T= 2.1085
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.856641285230D-01 PE=-2.044090090123D+00 EE= 2.552191554584D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Jan 11 09:47:05 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 0.12346533D+02
**** Warning!!: The smallest alpha delta epsilon is 0.74048633D-01
**** Warning!!: The largest beta MO coefficient is 0.12346533D+02
**** Warning!!: The smallest beta delta epsilon is 0.74048633D-01
Leave Link 801 at Mon Jan 11 09:47:05 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF 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=11207707.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
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: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X= 0.
New state 8 was old state 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -1.295043684642748
Root 2 : 1.671959791783521
Root 3 : 8.898410496585692
Root 4 : 10.368750370287250
Root 5 : 10.698432820454560
Root 6 : 11.878808793697250
Root 7 : 14.167579534251100
Root 8 : 14.366646087222040
Root 9 : 14.366646087226900
Root 10 : 15.898924913079430
Iteration 2 Dimension 40 NMult 20 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 0.149401753896422
Root 9 not converged, maximum delta is 0.149401753896238
No map to state 10
Excitation Energies [eV] at current iteration:
Root 1 : -1.295055563720207 Change is -0.000011879077459
Root 2 : 1.671920066330544 Change is -0.000039725452977
Root 3 : 8.898332220028758 Change is -0.000078276556935
Root 4 : 10.368679955254470 Change is -0.000070415032774
Root 5 : 10.698390113363240 Change is -0.000042707091326
Root 6 : 11.878760011806210 Change is -0.000048781891041
Root 7 : 14.167531436932920 Change is -0.000048097318182
Root 8 : 14.366578804498320 Change is -0.000067282723724
Root 9 : 14.366578804502820 Change is -0.000067282724084
Root 10 : 15.821785058072540
Iteration 3 Dimension 46 NMult 40 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 0.068256958188347
Root 9 not converged, maximum delta is 0.068256958188706
Root 10 not converged, maximum delta is 0.090281877740740
Excitation Energies [eV] at current iteration:
Root 1 : -1.295041188921865 Change is 0.000014374798342
Root 2 : 1.671920066330102 Change is -0.000000000000442
Root 3 : 8.898332220028580 Change is -0.000000000000177
Root 4 : 10.368679785698940 Change is -0.000000169555537
Root 5 : 10.698390113363870 Change is 0.000000000000630
Root 6 : 11.878760011806190 Change is -0.000000000000014
Root 7 : 14.167531436933560 Change is 0.000000000000643
Root 8 : 14.366578777801620 Change is -0.000000026696695
Root 9 : 14.366578777806350 Change is -0.000000026696469
Root 10 : 14.979462027007170 Change is -0.842323031065369
Iteration 4 Dimension 50 NMult 46 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 0.045058284726490
Root 9 not converged, maximum delta is 0.045058284727160
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.295041138989119 Change is 0.000000049932745
Root 2 : 1.671920066330053 Change is -0.000000000000049
Root 3 : 8.898332220028424 Change is -0.000000000000157
Root 4 : 10.368679782396570 Change is -0.000000003302364
Root 5 : 10.698390113363880 Change is 0.000000000000015
Root 6 : 11.878760011806210 Change is 0.000000000000021
Root 7 : 14.167531436933590 Change is 0.000000000000033
Root 8 : 14.366578774765370 Change is -0.000000003036251
Root 9 : 14.366578774770240 Change is -0.000000003036106
Root 10 : 14.979356554424430 Change is -0.000105472582740
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.074 Y2= 1.074 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= 2.510 Y2= 1.510 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= 1.003 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= 1.018 Y2= 0.018 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= 1.003 Y2= 0.003 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= 1.028 Y2= 0.028 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= 1.001 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= 8 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= 9 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= 10 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
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written 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 1.9226 3.6965 0.1514
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.5322 0.2833 0.0824
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
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 -0.0994 0.0099 0.1072
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1635 0.0267 0.0408
7 0.0000 0.0000 0.0000 0.0000 0.0000
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
Ground to excited state transition 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
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 -0.7513 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.7360 -0.7360 0.1017 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2360 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
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1911 0.1911 0.1274
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0870 0.0870 0.0580
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.2950 eV -957.38 nm f=-0.0000 <S**2>=2.000
1A -> 2A -1.01694
1B -> 2B 1.01694
1A <- 2A 0.73220
1B <- 2B -0.73220
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.918504392214
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 1.6719 eV 741.57 nm f=0.1514 <S**2>=0.000
1A -> 2A 1.11937
1B -> 2B 1.11937
1A <- 2A -0.86768
1B <- 2B -0.86768
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 8.8983 eV 139.33 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70650
1B -> 3B 0.70650
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.3687 eV 119.58 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10222
1A -> 4A 0.70475
1B -> 2B 0.10222
1B -> 4B -0.70475
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.6984 eV 115.89 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70769
1B -> 3B 0.70769
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 11.8788 eV 104.37 nm f=0.0824 <S**2>=0.000
1A -> 2A 0.11115
1A -> 4A 0.70788
1B -> 2B 0.11115
1B -> 4B 0.70788
1A <- 2A -0.11393
1B <- 2B -0.11393
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1675 eV 87.51 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70688
1B -> 5B -0.70688
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3666 eV 86.30 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.67854
1A -> 7A -0.19895
1B -> 7B 0.70525
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3666 eV 86.30 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.19895
1A -> 7A -0.67854
1B -> 6B -0.70525
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 14.9794 eV 82.77 nm f=0.0000 <S**2>=2.000
1A -> 10A 0.70708
1B -> 10B -0.70708
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Mon Jan 11 09:47:09 2021, MaxMem= 33554432 cpu: 3.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Scan completed.
Summary of the potential surface scan:
N R SCF CIS
---- --------- ----------- -----------
1 0.5000 -1.10169 -0.59828
2 0.5500 -1.13330 -0.65745
3 0.6000 -1.15306 -0.70481
4 0.6500 -1.16438 -0.74378
5 0.7000 -1.16963 -0.77665
6 0.7500 -1.17049 -0.80503
7 0.8000 -1.16814 -0.83002
8 0.8500 -1.16346 -0.85239
9 0.9000 -1.15709 -0.87270
10 0.9500 -1.14953 -0.89136
11 1.0000 -1.14113 -0.90869
12 1.0500 -1.13216 -0.92499
13 1.1000 -1.12285 -0.94056
14 1.1500 -1.11334 -0.95574
15 1.2000 -1.10377 -0.97100
16 1.2500 -1.09422 -0.98708
17 1.3000 -1.08477 -1.00557
18 1.3500 -1.07547 -1.03190
19 1.4000 -1.06636 -1.10816
20 1.4500 -1.05748 -1.12645
21 1.5000 -1.04884 -1.13379
22 1.5500 -1.04046 -1.13637
23 1.6000 -1.03235 -1.13616
24 1.6500 -1.02451 -1.13407
25 1.7000 -1.01696 -1.13068
26 1.7500 -1.00968 -1.12634
27 1.8000 -1.00268 -1.12132
28 1.8500 -0.99595 -1.11579
29 1.9000 -0.98949 -1.10989
30 1.9500 -0.98330 -1.10375
31 2.0000 -0.97736 -1.09743
32 2.0500 -0.97167 -1.09101
33 2.1000 -0.96623 -1.08454
34 2.1500 -0.96102 -1.07806
35 2.2000 -0.95603 -1.07162
36 2.2500 -0.95126 -1.06522
37 2.3000 -0.94671 -1.05891
38 2.3500 -0.94236 -1.05269
39 2.4000 -0.93820 -1.04657
40 2.4500 -0.93423 -1.04058
41 2.5000 -0.93044 -1.03471
42 2.5500 -0.92682 -1.02898
43 2.6000 -0.92337 -1.02339
44 2.6500 -0.92007 -1.01793
45 2.7000 -0.91693 -1.01262
46 2.7500 -0.91393 -1.00746
47 2.8000 -0.91107 -1.00243
48 2.8500 -0.90835 -0.99755
49 2.9000 -0.90574 -0.99281
50 2.9500 -0.90326 -0.98821
51 3.0000 -0.90090 -0.98375
52 3.0500 -0.89864 -0.97942
53 3.1000 -0.89649 -0.97522
54 3.1500 -0.89444 -0.97115
55 3.2000 -0.89248 -0.96720
56 3.2500 -0.89061 -0.96338
57 3.3000 -0.88883 -0.95968
58 3.3500 -0.88713 -0.95609
59 3.4000 -0.88551 -0.95261
60 3.4500 -0.88396 -0.94925
61 3.5000 -0.88248 -0.94599
62 3.5500 -0.88107 -0.94283
63 3.6000 -0.87973 -0.93977
64 3.6500 -0.87844 -0.93681
65 3.7000 -0.87721 -0.93394
66 3.7500 -0.87604 -0.93116
67 3.8000 -0.87492 -0.92846
68 3.8500 -0.87385 -0.92585
69 3.9000 -0.87283 -0.92333
70 3.9500 -0.87185 -0.92088
71 4.0000 -0.87091 -0.91850
---- --------- ----------- -----------
Leave Link 108 at Mon Jan 11 09:47:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-1-10\Scan\UBHandHLYP TD-FC\CC-pVQZ\H2\EMONINO\11-Jan-
2021\1\\#P BHandHLYP UHF/cc-pvqz TD=(NStates=10) 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
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-10,1.446e-09,2.222e-09,9.825e-10,1.273e-09,1.306e-09,1.472e-09,9.018e
-10,9.508e-10,6.836e-10,6.836e-10,4.709e-10,4.292e-10,2.406e-10,6.023e
-09,2.306e-10,3.777e-09,4.236e-10,4.836e-10,3.742e-10\PG=D*H [C*(H1.H1
)]\\@
HERE WE GO......
SLIDING DOWN THE RAZOR BLADE OF LIFE......
TOM LEHRER
Job cpu time: 0 days 0 hours 9 minutes 21.3 seconds.
File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 4 Scr= 1
Normal termination of Gaussian 09 at Mon Jan 11 09:47:09 2021.
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