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|
Entering Gaussian System, Link 0=g16_main
Initial command:
/software/Gaussian16/g16_sse4/g16/l1.exe "/tmp/Gau-15653.inp" -scrdir="/tmp/"
Entering Link 1 = /software/Gaussian16/g16_sse4/g16/l1.exe PID= 15654.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
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 16, Revision A.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: ES64L-G16RevA.03 25-Dec-2016
4-Apr-2018
******************************************
%chk=CO_TD_delta
--------------------------------------------------------------
#p pbe1pbe/6-311++g(d,p) TD=(50-50,Nstates=12) scf=(tight,xqc)
--------------------------------------------------------------
1/38=1,172=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=1111,11=9,25=1,30=1,74=-13/1,2,3,8;
4//1;
5/5=2,8=3,13=1,32=2,38=5/2,8;
8/6=1,10=2,108=12/1;
9/41=12,42=1,48=2,70=2/14;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Apr 4 10:18:37 2018, MaxMem= 0 cpu: 0.0 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l101.exe)
-------
co pbe0
-------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0 0. 0. -0.64308
O 0 0. 0. 0.48231
ITRead= 0 0
MicOpt= -1 -1
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= 12 16
AtmWgt= 12.0000000 15.9949146
NucSpn= 0 0
AtZEff= -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 6.0000000 8.0000000
Leave Link 101 at Wed Apr 4 10:18:37 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -0.643075
2 8 0 0.000000 0.000000 0.482306
---------------------------------------------------------------------
Stoichiometry CO
Framework group C*V[C*(CO)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -0.643075
2 8 0 0.000000 0.000000 0.482306
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 58.2014785 58.2014785
Leave Link 202 at Wed Apr 4 10:18:37 2018, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l301.exe)
Standard basis: 6-311++G(d,p) (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 24 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 10 symmetry adapted cartesian basis functions of B1 symmetry.
There are 10 symmetry adapted cartesian basis functions of B2 symmetry.
There are 22 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 10 symmetry adapted basis functions of B1 symmetry.
There are 10 symmetry adapted basis functions of B2 symmetry.
44 basis functions, 72 primitive gaussians, 46 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 22.5705837616 Hartrees.
IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000
ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Apr 4 10:18:37 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 44 RedAO= T EigKep= 3.63D-03 NBF= 22 2 10 10
NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 22 2 10 10
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 46 46 46 46 46 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Apr 4 10:18:37 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Apr 4 10:18:37 2018, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l308.exe)
Leave Link 308 at Wed Apr 4 10:18:37 2018, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -113.221064255174
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Wed Apr 4 10:18:38 2018, MaxMem= 104857600 cpu: 0.2 elap: 0.2
(Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
Keep R1 ints in memory in symmetry-blocked form, NReq=1361858.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 104857600 LenX= 104713259 LenY= 104710702
Requested convergence on RMS density matrix=1.00D-08 within 32 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Cycle 1 Pass 1 IDiag 1:
E= -113.199974682215
DIIS: error= 2.71D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -113.199974682215 IErMin= 1 ErrMin= 2.71D-02
ErrMax= 2.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-02 BMatP= 3.38D-02
IDIUse=3 WtCom= 7.29D-01 WtEn= 2.71D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.388 Goal= None Shift= 0.000
GapD= 0.388 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.87D-03 MaxDP=5.50D-02 OVMax= 1.11D-01
Cycle 2 Pass 1 IDiag 1:
E= -113.200829959569 Delta-E= -0.000855277354 Rises=F Damp=T
DIIS: error= 1.67D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -113.200829959569 IErMin= 2 ErrMin= 1.67D-02
ErrMax= 1.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-03 BMatP= 3.38D-02
IDIUse=3 WtCom= 8.33D-01 WtEn= 1.67D-01
Coeff-Com: 0.244D+00 0.756D+00
Coeff-En: 0.480D+00 0.520D+00
Coeff: 0.283D+00 0.717D+00
Gap= 0.364 Goal= None Shift= 0.000
RMSDP=1.51D-03 MaxDP=2.51D-02 DE=-8.55D-04 OVMax= 9.23D-02
Cycle 3 Pass 1 IDiag 1:
E= -113.215159333600 Delta-E= -0.014329374031 Rises=F Damp=F
DIIS: error= 1.04D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -113.215159333600 IErMin= 3 ErrMin= 1.04D-02
ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 7.20D-03
IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01
Coeff-Com: -0.414D-01 0.341D+00 0.701D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.371D-01 0.305D+00 0.732D+00
Gap= 0.369 Goal= None Shift= 0.000
RMSDP=8.96D-04 MaxDP=1.68D-02 DE=-1.43D-02 OVMax= 1.97D-02
Cycle 4 Pass 1 IDiag 1:
E= -113.216943250648 Delta-E= -0.001783917047 Rises=F Damp=F
DIIS: error= 3.09D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -113.216943250648 IErMin= 4 ErrMin= 3.09D-03
ErrMax= 3.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 2.30D-03
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.09D-02
Coeff-Com: -0.479D-02 0.106D-01 0.258D+00 0.736D+00
Coeff-En: 0.000D+00 0.000D+00 0.834D-01 0.917D+00
Coeff: -0.464D-02 0.102D-01 0.253D+00 0.742D+00
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=2.05D-04 MaxDP=3.80D-03 DE=-1.78D-03 OVMax= 4.61D-03
Cycle 5 Pass 1 IDiag 1:
E= -113.217132431050 Delta-E= -0.000189180402 Rises=F Damp=F
DIIS: error= 8.46D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -113.217132431050 IErMin= 5 ErrMin= 8.46D-05
ErrMax= 8.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.30D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.358D-03-0.251D-02 0.374D-01 0.130D+00 0.835D+00
Coeff: 0.358D-03-0.251D-02 0.374D-01 0.130D+00 0.835D+00
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=7.15D-06 MaxDP=8.98D-05 DE=-1.89D-04 OVMax= 1.08D-04
Cycle 6 Pass 1 IDiag 1:
E= -113.217132560183 Delta-E= -0.000000129133 Rises=F Damp=F
DIIS: error= 7.40D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -113.217132560183 IErMin= 6 ErrMin= 7.40D-06
ErrMax= 7.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 1.96D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.233D-03-0.573D-03 0.495D-03 0.383D-02 0.518D-01 0.944D+00
Coeff: 0.233D-03-0.573D-03 0.495D-03 0.383D-02 0.518D-01 0.944D+00
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=1.15D-06 MaxDP=1.88D-05 DE=-1.29D-07 OVMax= 1.71D-05
Cycle 7 Pass 1 IDiag 1:
E= -113.217132562058 Delta-E= -0.000000001875 Rises=F Damp=F
DIIS: error= 1.09D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -113.217132562058 IErMin= 7 ErrMin= 1.09D-06
ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-11 BMatP= 2.40D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.504D-05 0.179D-04-0.447D-03-0.136D-02-0.105D-01 0.698D-01
Coeff-Com: 0.942D+00
Coeff: -0.504D-05 0.179D-04-0.447D-03-0.136D-02-0.105D-01 0.698D-01
Coeff: 0.942D+00
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=1.25D-07 MaxDP=1.11D-06 DE=-1.87D-09 OVMax= 1.56D-06
Cycle 8 Pass 1 IDiag 1:
E= -113.217132562086 Delta-E= -0.000000000028 Rises=F Damp=F
DIIS: error= 8.45D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -113.217132562086 IErMin= 8 ErrMin= 8.45D-08
ErrMax= 8.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 4.37D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.113D-05 0.245D-05 0.622D-05 0.240D-04 0.130D-03-0.619D-02
Coeff-Com: -0.557D-01 0.106D+01
Coeff: -0.113D-05 0.245D-05 0.622D-05 0.240D-04 0.130D-03-0.619D-02
Coeff: -0.557D-01 0.106D+01
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=1.23D-08 MaxDP=1.37D-07 DE=-2.80D-11 OVMax= 1.59D-07
Cycle 9 Pass 1 IDiag 1:
E= -113.217132562086 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.77D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 8 EnMin= -113.217132562086 IErMin= 9 ErrMin= 3.77D-09
ErrMax= 3.77D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-16 BMatP= 1.94D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.579D-07-0.920D-07 0.380D-06 0.119D-05 0.184D-04-0.172D-03
Coeff-Com: -0.255D-03 0.542D-02 0.995D+00
Coeff: 0.579D-07-0.920D-07 0.380D-06 0.119D-05 0.184D-04-0.172D-03
Coeff: -0.255D-03 0.542D-02 0.995D+00
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=2.90D-10 MaxDP=3.01D-09 DE= 0.00D+00 OVMax= 7.31D-09
SCF Done: E(RPBE1PBE) = -113.217132562 A.U. after 9 cycles
NFock= 9 Conv=0.29D-09 -V/T= 2.0026
KE= 1.129263887167D+02 PE=-3.113254870667D+02 EE= 6.261138202634D+01
Leave Link 502 at Wed Apr 4 10:18:38 2018, MaxMem= 104857600 cpu: 0.8 elap: 0.8
(Enter /software/Gaussian16/g16_sse4/g16/l508.exe)
QCSCF skips out because SCF is already converged.
Leave Link 508 at Wed Apr 4 10:18:39 2018, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 5.90D-05
Largest core mixing into a valence orbital is 1.16D-05
Range of M.O.s used for correlation: 3 44
NBasis= 44 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 42 NOA= 5 NOB= 5 NVA= 37 NVB= 37
Leave Link 801 at Wed Apr 4 10:18:39 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l914.exe)
RHF ground state
Keep R1, R2, and R3 ints in memory in symmetry-blocked form, NReq=3496769.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
MDV= 104857600 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T
Making orbital integer symmetry assigments:
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
96 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: 1110 roots to seek: 96 dimension of matrix: 370
Iteration 1 Dimension 96 NMult 0 NNew 96
CISAX will form 96 AO SS matrices at one time.
NMat= 96 NSing= 48 JSym2X=-1.
DSYEVD-2 returned Info= 145 IAlg= 4 N= 96 NDim= 96 NE2= 1087952 trying DSYEV.
New state 1 was old state 4
New state 3 was old state 14
New state 4 was old state 1
New state 5 was old state 3
New state 6 was old state 16
New state 7 was old state 12
New state 8 was old state 15
New state 9 was old state 10
New state 10 was old state 6
New state 11 was old state 9
New state 12 was old state 11
New state 13 was old state 5
New state 14 was old state 8
New state 15 was old state 18
New state 16 was old state 20
New state 17 was old state 7
New state 18 was old state 17
New state 20 was old state 30
New state 21 was old state 32
New state 22 was old state 24
New state 23 was old state 22
New state 24 was old state 21
New state 25 was old state 23
New state 26 was old state 41
New state 27 was old state 38
New state 29 was old state 26
New state 30 was old state 27
New state 31 was old state 25
New state 32 was old state 40
New state 33 was old state 36
New state 34 was old state 39
New state 36 was old state 42
New state 37 was old state 34
New state 38 was old state 33
New state 39 was old state 29
New state 40 was old state 31
New state 41 was old state 37
New state 42 was old state 44
New state 43 was old state 46
New state 44 was old state 43
New state 46 was old state 47
New state 47 was old state 48
New state 48 was old state 49
Excitation Energies [eV] at current iteration:
Root 1 : 5.899112134572679
Root 2 : 5.899112134572692
Root 3 : 8.145649385954174
Root 4 : 8.649746618007807
Root 5 : 8.649746618008027
Root 6 : 8.871001286474632
Root 7 : 8.871634729126287
Root 8 : 9.861381954141327
Root 9 : 9.861531136858330
Root 10 : 10.160281464779090
Root 11 : 10.279894330396260
Root 12 : 10.279904036691800
Root 13 : 10.806098088634110
Root 14 : 10.972526606404470
Root 15 : 11.252552722220140
Root 16 : 11.252552722222410
Root 17 : 11.367276208493830
Root 18 : 11.503643642164680
Root 19 : 11.503643642166930
Root 20 : 12.089115229251450
Root 21 : 12.089115229251620
Root 22 : 13.035933408236420
Root 23 : 13.035933408236420
Root 24 : 13.180263690759300
Root 25 : 13.180263690759330
Root 26 : 14.036492795520460
Root 27 : 14.123335077803580
Root 28 : 14.205142268677100
Root 29 : 14.205142268677140
Root 30 : 14.207667123503650
Root 31 : 14.207667123503770
Root 32 : 14.226499877421720
Root 33 : 14.228187152981600
Root 34 : 14.314141384801730
Root 35 : 14.315298588145250
Root 36 : 14.320221194109760
Root 37 : 14.358505571965380
Root 38 : 14.358931510063080
Root 39 : 14.376139844618180
Root 40 : 14.376139844618300
Root 41 : 14.686666238164040
Root 42 : 15.255086582888790
Root 43 : 15.255086582890860
Root 44 : 15.387027054177740
Root 45 : 15.387027054179820
Root 46 : 15.599857416753460
Root 47 : 15.792627796368990
Root 48 : 16.436602099988000
Root 49 : 16.534381303882900
Root 50 : 16.954928592174640
Root 51 : 16.954928592174720
Root 52 : 17.076097643647570
Root 53 : 17.076097643647860
Root 54 : 17.078649707671930
Root 55 : 17.081449689172860
Root 56 : 17.139242450532280
Root 57 : 17.139242450534250
Root 58 : 17.378011693326300
Root 59 : 17.378011693327810
Root 60 : 17.430739544862300
Root 61 : 17.518166769933330
Root 62 : 17.659358384332490
Root 63 : 17.659367834074690
Root 64 : 17.846797056964570
Root 65 : 17.846808515381540
Root 66 : 17.878643214318820
Root 67 : 17.878645871646320
Root 68 : 18.805167866727660
Root 69 : 18.986436488581600
Root 70 : 18.986436488581640
Root 71 : 19.355756744472800
Root 72 : 19.355756744472860
Root 73 : 19.359810188196240
Root 74 : 19.616066554193780
Root 75 : 19.894150489672430
Root 76 : 20.504465065662380
Root 77 : 20.504465065664390
Root 78 : 20.652292277375150
Root 79 : 20.652292277377410
Root 80 : 21.268056331842090
Root 81 : 21.802848875518220
Root 82 : 22.246333417433490
Root 83 : 22.246333417433650
Root 84 : 22.509282685860390
Root 85 : 22.509282685860480
Root 86 : 22.836046920510160
Root 87 : 22.836046920510170
Root 88 : 22.994980446620750
Root 89 : 22.994980446621040
Root 90 : 23.079315426628880
Root 91 : 25.231779193035340
Root 92 : 25.671734360514090
Root 93 : 25.955754251125970
Root 94 : 26.088284421383510
Root 95 : 26.202956990492590
Root 96 : 27.658273465883770
Vector 22 SDiff=1.07D+01 TDiff=5.02D+00 assumed to be triplet.
Vector 23 SDiff=1.07D+01 TDiff=5.02D+00 assumed to be triplet.
Vector 46 SDiff=1.08D+01 TDiff=4.95D+00 assumed to be triplet.
Vector 47 SDiff=1.08D+01 TDiff=4.95D+00 assumed to be triplet.
Iteration 2 Dimension 143 NMult 96 NNew 47
CISAX will form 47 AO SS matrices at one time.
NMat= 47 NSing= 19 JSym2X=-1.
Root 1 not converged, maximum delta is 0.382204736031172
Root 2 not converged, maximum delta is 0.382204736031191
Root 3 not converged, maximum delta is 0.045090308699708
New state 4 was old state 5
Root 4 not converged, maximum delta is 0.087063453484897
New state 5 was old state 4
Root 5 not converged, maximum delta is 0.087063453484891
Root 6 not converged, maximum delta is 0.034468043639194
Root 7 not converged, maximum delta is 0.034419883019675
Root 8 not converged, maximum delta is 0.012704501147791
Root 9 not converged, maximum delta is 0.012643764905175
Root 10 not converged, maximum delta is 0.052370517654149
Root 11 not converged, maximum delta is 0.011792778128772
Root 12 not converged, maximum delta is 0.011591753795431
Root 13 not converged, maximum delta is 0.039402675746252
Root 14 not converged, maximum delta is 0.018919396779254
Root 15 not converged, maximum delta is 0.035913284066388
Root 16 not converged, maximum delta is 0.035913284066600
Root 17 not converged, maximum delta is 0.035553494816765
New state 18 was old state 19
Root 18 not converged, maximum delta is 0.012034376257580
New state 19 was old state 18
Root 19 not converged, maximum delta is 0.012080918858350
Root 20 not converged, maximum delta is 0.036902163214141
Root 21 not converged, maximum delta is 0.036902163214120
New state 22 was old state 24
Root 22 not converged, maximum delta is 0.301806869934822
New state 23 was old state 25
Root 23 not converged, maximum delta is 0.301806869934812
New state 24 was old state 26
Root 24 not converged, maximum delta is 0.040541262956292
Excitation Energies [eV] at current iteration:
Root 1 : 5.761761726995083 Change is -0.137350407577596
Root 2 : 5.761761726995268 Change is -0.137350407577424
Root 3 : 7.906054187277022 Change is -0.239595198677152
Root 4 : 8.471464018285745 Change is -0.178282599722282
Root 5 : 8.471464840793885 Change is -0.178281777213923
Root 6 : 8.696158648423978 Change is -0.174842638050654
Root 7 : 8.696244613187114 Change is -0.175390115939173
Root 8 : 9.839084088621320 Change is -0.022297865520007
Root 9 : 9.839088450237607 Change is -0.022442686620723
Root 10 : 10.093938938800890 Change is -0.066342525978206
Root 11 : 10.263502262701430 Change is -0.016392067694832
Root 12 : 10.263507655456030 Change is -0.016396381235764
Root 13 : 10.746155988009700 Change is -0.059942100624410
Root 14 : 10.958429379674540 Change is -0.014097226729926
Root 15 : 11.234824207942170 Change is -0.017728514277974
Root 16 : 11.234824207944380 Change is -0.017728514278029
Root 17 : 11.336413769165110 Change is -0.030862439328726
Root 18 : 11.487501811672700 Change is -0.016141830494227
Root 19 : 11.487506620022230 Change is -0.016137022142453
Root 20 : 11.939924659370180 Change is -0.149190569881279
Root 21 : 11.939924659370440 Change is -0.149190569881174
Root 22 : 13.176907846193090 Change is -0.003355844566207
Root 23 : 13.178018951125630 Change is -0.002244739633694
Root 24 : 13.905738043906160 Change is -0.130754751614293
Iteration 3 Dimension 191 NMult 143 NNew 48
CISAX will form 48 AO SS matrices at one time.
NMat= 48 NSing= 24 JSym2X=-1.
New state 1 was old state 2
Root 1 has converged.
New state 2 was old state 1
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001955400572615
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
New state 11 was old state 12
Root 11 has converged.
New state 12 was old state 11
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Root 16 has converged.
Root 17 has converged.
Root 18 has converged.
Root 19 has converged.
Root 20 not converged, maximum delta is 0.001251569562297
Root 21 not converged, maximum delta is 0.001251569562296
Root 22 not converged, maximum delta is 0.004348719022186
Root 23 not converged, maximum delta is 0.003458259099493
Root 24 not converged, maximum delta is 0.067353165767435
Excitation Energies [eV] at current iteration:
Root 1 : 5.761588095219958 Change is -0.000173631775311
Root 2 : 5.761588095220001 Change is -0.000173631775082
Root 3 : 7.904335429422130 Change is -0.001718757854892
Root 4 : 8.470927291847973 Change is -0.000536726437772
Root 5 : 8.470927372186832 Change is -0.000537468607053
Root 6 : 8.695518273429814 Change is -0.000640374994163
Root 7 : 8.695520008012284 Change is -0.000724605174829
Root 8 : 9.839051938547025 Change is -0.000032150074295
Root 9 : 9.839052014287537 Change is -0.000036435950071
Root 10 : 10.093639311092530 Change is -0.000299627708356
Root 11 : 10.263480170444820 Change is -0.000027485011215
Root 12 : 10.263480870406410 Change is -0.000021392295013
Root 13 : 10.745786778956160 Change is -0.000369209053535
Root 14 : 10.958383126885800 Change is -0.000046252788746
Root 15 : 11.234734843556570 Change is -0.000089364385601
Root 16 : 11.234734843558830 Change is -0.000089364385556
Root 17 : 11.336100209053670 Change is -0.000313560111431
Root 18 : 11.487354511405450 Change is -0.000147300267249
Root 19 : 11.487354526606260 Change is -0.000152093415970
Root 20 : 11.939061814615970 Change is -0.000862844754201
Root 21 : 11.939061814616200 Change is -0.000862844754250
Root 22 : 13.175199895843860 Change is -0.001707950349227
Root 23 : 13.175200043913090 Change is -0.002818907212546
Root 24 : 13.723410534310920 Change is -0.182327509595246
Iteration 4 Dimension 203 NMult 191 NNew 12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing= 6 JSym2X=-1.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
New state 4 was old state 5
Root 4 has converged.
New state 5 was old state 4
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Root 16 has converged.
Root 17 has converged.
Root 18 has converged.
Root 19 has converged.
Root 20 has converged.
Root 21 has converged.
Root 22 has converged.
Root 23 has converged.
Root 24 not converged, maximum delta is 0.001365715300272
Excitation Energies [eV] at current iteration:
Root 1 : 5.761588088823065 Change is -0.000000006396893
Root 2 : 5.761588088823109 Change is -0.000000006396893
Root 3 : 7.904326358514109 Change is -0.000009070908021
Root 4 : 8.470926824156265 Change is -0.000000548030567
Root 5 : 8.470926894700375 Change is -0.000000397147598
Root 6 : 8.695518273429842 Change is 0.000000000000027
Root 7 : 8.695519377686944 Change is -0.000000630325340
Root 8 : 9.839051938547049 Change is 0.000000000000026
Root 9 : 9.839052014287528 Change is -0.000000000000009
Root 10 : 10.093638933998870 Change is -0.000000377093655
Root 11 : 10.263480151691870 Change is -0.000000018752945
Root 12 : 10.263480870406400 Change is -0.000000000000015
Root 13 : 10.745786055882810 Change is -0.000000723073353
Root 14 : 10.958383081838970 Change is -0.000000045046832
Root 15 : 11.234733852177080 Change is -0.000000991379482
Root 16 : 11.234733852179310 Change is -0.000000991379518
Root 17 : 11.336098658444350 Change is -0.000001550609321
Root 18 : 11.487354446182300 Change is -0.000000065223149
Root 19 : 11.487354474181380 Change is -0.000000052424879
Root 20 : 11.939052845556130 Change is -0.000008969059844
Root 21 : 11.939052845556250 Change is -0.000008969059948
Root 22 : 13.175192680376980 Change is -0.000007215466882
Root 23 : 13.175192695358700 Change is -0.000007348554385
Root 24 : 13.722014376685780 Change is -0.001396157625135
Iteration 5 Dimension 205 NMult 203 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X=-1.
New state 1 was old state 2
Root 1 not converged, maximum delta is 0.509791624415643
New state 2 was old state 1
Root 2 not converged, maximum delta is 0.509791624415665
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 not converged, maximum delta is 0.004545949336663
Root 16 not converged, maximum delta is 0.004545949336696
Root 17 has converged.
Root 18 has converged.
Root 19 has converged.
Root 20 not converged, maximum delta is 0.041462080706429
Root 21 not converged, maximum delta is 0.041462080706431
Root 22 has converged.
Root 23 has converged.
Root 24 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.761588088823037 Change is -0.000000000000072
Root 2 : 5.761588088823093 Change is 0.000000000000029
Root 3 : 7.904326358514120 Change is 0.000000000000011
Root 4 : 8.470926824156304 Change is 0.000000000000038
Root 5 : 8.470926894700423 Change is 0.000000000000048
Root 6 : 8.695518273429899 Change is 0.000000000000057
Root 7 : 8.695519377686896 Change is -0.000000000000048
Root 8 : 9.839051938547060 Change is 0.000000000000009
Root 9 : 9.839052014287580 Change is 0.000000000000051
Root 10 : 10.093638933998920 Change is 0.000000000000050
Root 11 : 10.263480137073660 Change is -0.000000014618213
Root 12 : 10.263480870406380 Change is -0.000000000000017
Root 13 : 10.745785961622830 Change is -0.000000094259977
Root 14 : 10.958383081838970 Change is 0.000000000000008
Root 15 : 11.234733852177080 Change is -0.000000000000008
Root 16 : 11.234733852179320 Change is 0.000000000000015
Root 17 : 11.336098451990130 Change is -0.000000206454229
Root 18 : 11.487354446182280 Change is -0.000000000000021
Root 19 : 11.487354474181350 Change is -0.000000000000029
Root 20 : 11.939052845556120 Change is -0.000000000000014
Root 21 : 11.939052845556330 Change is 0.000000000000083
Root 22 : 13.175192680377020 Change is 0.000000000000038
Root 23 : 13.175192695358720 Change is 0.000000000000014
Root 24 : 13.722000051974180 Change is -0.000014324711606
Iteration 6 Dimension 217 NMult 205 NNew 12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing= 0 JSym2X=-1.
New state 1 was old state 2
Root 1 not converged, maximum delta is 0.509791624415854
New state 2 was old state 1
Root 2 not converged, maximum delta is 0.509791624415834
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 not converged, maximum delta is 0.004545949240171
Root 16 not converged, maximum delta is 0.004545949240179
Root 17 has converged.
Root 18 has converged.
Root 19 has converged.
Root 20 not converged, maximum delta is 0.041462080712922
Root 21 not converged, maximum delta is 0.041462080712924
Root 22 has converged.
Root 23 has converged.
Root 24 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.761587881168867 Change is -0.000000207654227
Root 2 : 5.761587881168924 Change is -0.000000207654112
Root 3 : 7.904326358514109 Change is -0.000000000000011
Root 4 : 8.470926824156255 Change is -0.000000000000048
Root 5 : 8.470926894700414 Change is -0.000000000000009
Root 6 : 8.695518273429803 Change is -0.000000000000095
Root 7 : 8.695519377686859 Change is -0.000000000000038
Root 8 : 9.839051938547033 Change is -0.000000000000026
Root 9 : 9.839052014287528 Change is -0.000000000000051
Root 10 : 10.093638933998880 Change is -0.000000000000041
Root 11 : 10.263480137073640 Change is -0.000000000000024
Root 12 : 10.263480870406410 Change is 0.000000000000024
Root 13 : 10.745785961622830 Change is 0.000000000000000
Root 14 : 10.958383081839000 Change is 0.000000000000023
Root 15 : 11.234733562938560 Change is -0.000000289238513
Root 16 : 11.234733562940830 Change is -0.000000289238491
Root 17 : 11.336098451990020 Change is -0.000000000000101
Root 18 : 11.487354446182270 Change is -0.000000000000015
Root 19 : 11.487354474181400 Change is 0.000000000000050
Root 20 : 11.939052705863320 Change is -0.000000139692799
Root 21 : 11.939052705863520 Change is -0.000000139692812
Root 22 : 13.175192680376990 Change is -0.000000000000024
Root 23 : 13.175192695358700 Change is -0.000000000000014
Root 24 : 13.722000051974190 Change is 0.000000000000012
Iteration 7 Dimension 221 NMult 217 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 0 JSym2X=-1.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Root 11 has converged.
Root 12 has converged.
Root 13 has converged.
Root 14 has converged.
Root 15 has converged.
Root 16 has converged.
Root 17 has converged.
Root 18 has converged.
Root 19 has converged.
Root 20 has converged.
Root 21 has converged.
Root 22 has converged.
Root 23 has converged.
Root 24 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.761587879670564 Change is -0.000000001498304
Root 2 : 5.761587879670564 Change is -0.000000001498361
Root 3 : 7.904326358514037 Change is -0.000000000000073
Root 4 : 8.470926824156274 Change is 0.000000000000020
Root 5 : 8.470926894700375 Change is -0.000000000000039
Root 6 : 8.695518273429814 Change is 0.000000000000011
Root 7 : 8.695519377686887 Change is 0.000000000000029
Root 8 : 9.839051938547041 Change is 0.000000000000008
Root 9 : 9.839052014287503 Change is -0.000000000000024
Root 10 : 10.093638933998910 Change is 0.000000000000024
Root 11 : 10.263480137073660 Change is 0.000000000000024
Root 12 : 10.263480870406400 Change is -0.000000000000008
Root 13 : 10.745785961622790 Change is -0.000000000000039
Root 14 : 10.958383081838970 Change is -0.000000000000023
Root 15 : 11.234733561111030 Change is -0.000000001827538
Root 16 : 11.234733561113260 Change is -0.000000001827576
Root 17 : 11.336098451990010 Change is -0.000000000000015
Root 18 : 11.487354446182280 Change is 0.000000000000015
Root 19 : 11.487354474181370 Change is -0.000000000000029
Root 20 : 11.939052705392050 Change is -0.000000000471263
Root 21 : 11.939052705392290 Change is -0.000000000471230
Root 22 : 13.175192680377000 Change is 0.000000000000006
Root 23 : 13.175192695358720 Change is 0.000000000000020
Root 24 : 13.722000051974170 Change is -0.000000000000018
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 -0.0000 -0.0000 -0.0000 0.0000 0.0000
2 0.0000 -0.0000 -0.0000 0.0000 0.0000
3 0.0000 -0.0000 -0.0000 0.0000 0.0000
4 -0.0000 -0.6755 0.0000 0.4563 0.0947
5 -0.6755 0.0000 0.0000 0.4563 0.0947
6 0.0000 -0.0000 0.0000 0.0000 0.0000
7 -0.0000 -0.0000 -0.0000 0.0000 0.0000
8 -0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 -0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 -0.0000 0.0000 0.0000
12 0.0000 0.0000 -0.0000 0.0000 0.0000
13 -0.0000 -0.0000 -0.1042 0.0109 0.0029
14 0.0000 -0.0000 0.0000 0.0000 0.0000
15 -0.0000 -0.0000 0.0000 0.0000 0.0000
16 0.0000 0.0000 0.0000 0.0000 0.0000
17 -0.0000 -0.0000 -0.8373 0.7011 0.1947
18 -0.4250 0.0000 0.0000 0.1806 0.0508
19 -0.0000 -0.4250 0.0000 0.1806 0.0508
20 -0.0000 -0.0000 -0.0000 0.0000 0.0000
21 -0.0000 0.0000 -0.0000 0.0000 0.0000
22 -0.4538 -0.0000 0.0000 0.2060 0.0665
23 0.0000 -0.4538 -0.0000 0.2060 0.0665
24 0.0000 0.0000 0.8572 0.7348 0.2470
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 0.0000 0.0000 0.0000
4 0.0000 0.2186 -0.0000 0.0478 0.1023
5 0.2186 -0.0000 -0.0000 0.0478 0.1023
6 -0.0000 0.0000 -0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 -0.0000 -0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.0000 -0.0000 -0.0000 0.0000 0.0000
11 -0.0000 -0.0000 0.0000 0.0000 0.0000
12 -0.0000 -0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0426 0.0018 0.0031
14 -0.0000 -0.0000 -0.0000 0.0000 0.0000
15 0.0000 0.0000 -0.0000 0.0000 0.0000
16 -0.0000 -0.0000 -0.0000 0.0000 0.0000
17 0.0000 0.0000 0.3451 0.1191 0.1905
18 0.1758 -0.0000 -0.0000 0.0309 0.0488
19 0.0000 0.1758 -0.0000 0.0309 0.0488
20 0.0000 0.0000 0.0000 0.0000 0.0000
21 0.0000 0.0000 0.0000 0.0000 0.0000
22 0.2288 0.0000 -0.0000 0.0523 0.0721
23 -0.0000 0.2288 -0.0000 0.0524 0.0721
24 -0.0000 -0.0000 -0.4070 0.1656 0.2190
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 -0.0000 0.0000 -0.0000
2 0.0000 -0.0000 -0.0000
3 0.0000 0.0000 0.0000
4 1.4566 -0.0000 -0.0000
5 -0.0000 -1.4566 0.0000
6 0.0000 0.0000 -0.0000
7 0.0000 -0.0000 0.0000
8 -0.0000 0.0000 0.0000
9 -0.0000 0.0000 0.0000
10 0.0000 -0.0000 -0.0000
11 0.0000 -0.0000 -0.0000
12 0.0000 -0.0000 0.0000
13 -0.0000 0.0000 -0.0000
14 -0.0000 0.0000 -0.0000
15 0.0000 0.0000 -0.0000
16 0.0000 0.0000 -0.0000
17 -0.0000 0.0000 0.0000
18 0.0000 0.2020 -0.0000
19 -0.2020 0.0000 -0.0000
20 -0.0000 -0.0000 0.0000
21 -0.0000 -0.0000 -0.0000
22 0.0000 -0.0333 -0.0000
23 0.0333 0.0000 0.0000
24 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 0.0000 -0.0000 0.0000 -0.0000
4 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.5879
5 0.0000 0.0000 0.0000 -0.0000 -0.5879 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 -0.0000 0.0000
9 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
11 -0.1212 0.1211 0.0000 -0.0000 -0.0000 -0.0000
12 -0.0000 0.0000 0.0000 0.1211 -0.0000 -0.0000
13 0.4834 0.4834 -0.0399 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
15 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
16 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
17 -0.2381 -0.2381 -1.1908 -0.0000 0.0000 0.0000
18 0.0000 0.0000 0.0000 0.0000 -0.2387 0.0000
19 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.2387
20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
21 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000
22 0.0000 0.0000 -0.0000 -0.0000 0.1189 0.0000
23 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.1189
24 0.4595 0.4595 -0.3374 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
11 -0.0000 0.0000 0.0000 0.0000 90.00
12 0.0000 -0.0000 0.0000 0.0000 90.00
13 0.0000 -0.0000 0.0000 0.0000 90.00
14 0.0000 0.0000 -0.0000 -0.0000 90.00
15 0.0000 -0.0000 0.0000 0.0000 90.00
16 -0.0000 0.0000 -0.0000 -0.0000 90.00
17 -0.0000 0.0000 -0.0000 0.0000 90.00
18 -0.0000 0.0000 -0.0000 0.0000 90.00
19 0.0000 -0.0000 0.0000 -0.0000 90.00
20 -0.0000 0.0000 0.0000 -0.0000 90.00
21 -0.0000 0.0000 -0.0000 -0.0000 90.00
22 -0.0000 0.0000 -0.0000 -0.0000 90.00
23 0.0000 -0.0000 0.0000 0.0000 90.00
24 -0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 -0.0000 0.0000 -0.0000 -0.0000
2 -0.0000 -0.0000 -0.0000 -0.0000
3 -0.0000 0.0000 0.0000 -0.0000
4 0.0000 -0.0000 0.0000 -0.0000
5 -0.0000 0.0000 -0.0000 0.0000
6 -0.0000 0.0000 0.0000 -0.0000
7 0.0000 -0.0000 0.0000 -0.0000
8 -0.0000 -0.0000 -0.0000 -0.0000
9 0.0000 0.0000 -0.0000 0.0000
10 -0.0000 0.0000 0.0000 0.0000
11 -0.0000 0.0000 -0.0000 -0.0000
12 -0.0000 0.0000 0.0000 0.0000
13 -0.0000 0.0000 -0.0000 -0.0000
14 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000
16 -0.0000 -0.0000 0.0000 -0.0000
17 -0.0000 0.0000 0.0000 -0.0000
18 0.0000 -0.0000 0.0000 0.0000
19 -0.0000 0.0000 0.0000 -0.0000
20 -0.0000 -0.0000 0.0000 -0.0000
21 -0.0000 0.0000 -0.0000 -0.0000
22 0.0000 -0.0000 0.0000 -0.0000
23 -0.0000 0.0000 0.0000 0.0000
24 -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 -0.0000 -0.0000 -0.0000
4 -0.0000 -0.1477 -0.0000 0.1477 0.0984
5 -0.1477 -0.0000 -0.0000 0.1477 0.0984
6 -0.0000 -0.0000 -0.0000 0.0000 0.0000
7 -0.0000 -0.0000 -0.0000 0.0000 0.0000
8 -0.0000 -0.0000 -0.0000 0.0000 0.0000
9 0.0000 -0.0000 0.0000 0.0000 0.0000
10 -0.0000 -0.0000 -0.0000 0.0000 0.0000
11 -0.0000 -0.0000 -0.0000 0.0000 0.0000
12 -0.0000 -0.0000 -0.0000 0.0000 0.0000
13 -0.0000 -0.0000 -0.0044 0.0044 0.0030
14 -0.0000 0.0000 -0.0000 0.0000 0.0000
15 -0.0000 -0.0000 -0.0000 0.0000 0.0000
16 -0.0000 -0.0000 -0.0000 0.0000 0.0000
17 -0.0000 -0.0000 -0.2889 0.2889 0.1926
18 -0.0747 -0.0000 -0.0000 0.0747 0.0498
19 -0.0000 -0.0747 -0.0000 0.0747 0.0498
20 -0.0000 -0.0000 -0.0000 0.0000 0.0000
21 -0.0000 0.0000 -0.0000 0.0000 0.0000
22 -0.1038 -0.0000 -0.0000 0.1038 0.0692
23 -0.0000 -0.1038 0.0000 0.1038 0.0692
24 -0.0000 -0.0000 -0.3489 0.3489 0.2326
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: Triplet-?Sym 5.7616 eV 215.19 nm f=0.0000 <S**2>=2.000
7 -> 8 0.69714
7 -> 12 -0.12938
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-DFT) = -113.005398103
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: Triplet-?Sym 5.7616 eV 215.19 nm f=0.0000 <S**2>=2.000
7 -> 9 0.69714
7 -> 13 -0.12938
Excited state symmetry could not be determined.
Excited State 3: Triplet-?Sym 7.9043 eV 156.86 nm f=0.0000 <S**2>=2.000
5 -> 9 0.49233
6 -> 8 0.49233
Excited state symmetry could not be determined.
Excited State 4: Singlet-?Sym 8.4709 eV 146.36 nm f=0.0947 <S**2>=0.000
7 -> 8 0.70070
Excited state symmetry could not be determined.
Excited State 5: Singlet-?Sym 8.4709 eV 146.36 nm f=0.0947 <S**2>=0.000
7 -> 9 0.70070
Excited state symmetry could not be determined.
Excited State 6: Triplet-?Sym 8.6955 eV 142.58 nm f=0.0000 <S**2>=2.000
5 -> 8 0.49330
6 -> 9 0.49330
Excited state symmetry could not be determined.
Excited State 7: Triplet-?Sym 8.6955 eV 142.58 nm f=0.0000 <S**2>=2.000
5 -> 9 -0.49330
6 -> 8 0.49330
Excited state symmetry could not be determined.
Excited State 8: Singlet-?Sym 9.8391 eV 126.01 nm f=0.0000 <S**2>=0.000
5 -> 8 0.49554
6 -> 9 -0.49554
Excited state symmetry could not be determined.
Excited State 9: Triplet-?Sym 9.8391 eV 126.01 nm f=0.0000 <S**2>=2.000
5 -> 8 0.49554
6 -> 9 -0.49554
Excited State 10: Triplet-SG 10.0936 eV 122.83 nm f=0.0000 <S**2>=2.000
7 -> 10 0.67537
7 -> 11 -0.18913
Excited state symmetry could not be determined.
Excited State 11: Singlet-?Sym 10.2635 eV 120.80 nm f=0.0000 <S**2>=0.000
5 -> 9 -0.49662
6 -> 8 0.49662
Excited state symmetry could not be determined.
Excited State 12: Singlet-?Sym 10.2635 eV 120.80 nm f=0.0000 <S**2>=0.000
5 -> 8 0.49662
6 -> 9 0.49662
Excited State 13: Singlet-SG 10.7458 eV 115.38 nm f=0.0029 <S**2>=0.000
7 -> 10 0.69746
Excited State 14: Triplet-SG 10.9584 eV 113.14 nm f=0.0000 <S**2>=2.000
7 -> 10 0.18873
7 -> 11 0.67727
Excited state symmetry could not be determined.
Excited State 15: Triplet-?Sym 11.2347 eV 110.36 nm f=0.0000 <S**2>=2.000
4 -> 8 0.12543
7 -> 8 0.13462
7 -> 12 0.67804
Excited state symmetry could not be determined.
Excited State 16: Triplet-?Sym 11.2347 eV 110.36 nm f=0.0000 <S**2>=2.000
4 -> 9 0.12543
7 -> 9 0.13462
7 -> 13 0.67804
Excited State 17: Singlet-SG 11.3361 eV 109.37 nm f=0.1947 <S**2>=0.000
7 -> 11 0.69994
Excited state symmetry could not be determined.
Excited State 18: Singlet-?Sym 11.4874 eV 107.93 nm f=0.0508 <S**2>=0.000
7 -> 13 0.70389
Excited state symmetry could not be determined.
Excited State 19: Singlet-?Sym 11.4874 eV 107.93 nm f=0.0508 <S**2>=0.000
7 -> 12 0.70389
Excited state symmetry could not be determined.
Excited State 20: Triplet-?Sym 11.9391 eV 103.85 nm f=0.0000 <S**2>=2.000
4 -> 8 0.68019
7 -> 12 -0.13887
Excited state symmetry could not be determined.
Excited State 21: Triplet-?Sym 11.9391 eV 103.85 nm f=0.0000 <S**2>=2.000
4 -> 9 0.68019
7 -> 13 -0.13887
Excited state symmetry could not be determined.
Excited State 22: Singlet-?Sym 13.1752 eV 94.10 nm f=0.0665 <S**2>=0.000
5 -> 10 0.70429
Excited state symmetry could not be determined.
Excited State 23: Singlet-?Sym 13.1752 eV 94.10 nm f=0.0665 <S**2>=0.000
6 -> 10 0.70429
Excited state symmetry could not be determined.
Excited State 24: Singlet-?Sym 13.7220 eV 90.35 nm f=0.2470 <S**2>=0.000
4 -> 10 -0.12880
5 -> 9 0.39665
5 -> 13 0.21776
6 -> 8 0.39665
6 -> 12 0.21776
7 -> 14 -0.23000
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 24 LETran= 442.
Leave Link 914 at Wed Apr 4 10:19:14 2018, MaxMem= 104857600 cpu: 34.8 elap: 34.8
(Enter /software/Gaussian16/g16_sse4/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -19.31487 -10.34340 -1.20537 -0.60181 -0.49860
Alpha occ. eigenvalues -- -0.49860 -0.39543
Alpha virt. eigenvalues -- -0.02868 -0.02868 0.03886 0.06938 0.07996
Alpha virt. eigenvalues -- 0.07996 0.18971 0.22020 0.22020 0.27356
Alpha virt. eigenvalues -- 0.40645 0.54134 0.54134 0.67030 0.86569
Alpha virt. eigenvalues -- 1.03264 1.03468 1.03468 1.25918 1.25918
Alpha virt. eigenvalues -- 1.39447 1.41931 1.41931 2.06292 2.65320
Alpha virt. eigenvalues -- 2.65320 2.78001 2.78001 3.02823 3.36088
Alpha virt. eigenvalues -- 3.36088 3.68244 4.95264 4.95264 5.61055
Alpha virt. eigenvalues -- 23.90605 49.97290
Condensed to atoms (all electrons):
1 2
1 C 5.650672 0.367472
2 O 0.367472 7.614384
Mulliken charges:
1
1 C -0.018144
2 O 0.018144
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.018144
2 O 0.018144
Electronic spatial extent (au): <R**2>= 39.9724
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0930 Tot= 0.0930
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -10.2511 YY= -10.2511 ZZ= -12.4054
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.7181 YY= 0.7181 ZZ= -1.4362
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2772 XYY= 0.0000
XXY= 0.0000 XXZ= 1.2720 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.2720 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -9.3661 YYYY= -9.3661 ZZZZ= -37.4703 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.1220 XXZZ= -7.2857 YYZZ= -7.2857
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.257058376155D+01 E-N=-3.113254871774D+02 KE= 1.129263887167D+02
Symmetry A1 KE= 1.047425663921D+02
Symmetry A2 KE= 9.063492495601D-51
Symmetry B1 KE= 4.091911162285D+00
Symmetry B2 KE= 4.091911162285D+00
Leave Link 601 at Wed Apr 4 10:19:14 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l9999.exe)
Electronic transition elements
1 2 3 4 5
1 -0.113005D+03 -0.113005D+03 -0.112927D+03 -0.112906D+03 -0.112906D+03
2 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.675492D+00
3 0.000000D+00 0.000000D+00 0.000000D+00 -0.675497D+00 0.000000D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.218589D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.218600D+00 0.000000D+00
7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
8 0.000000D+00 0.000000D+00 0.000000D+00 0.145662D+01 0.000000D+00
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.145663D+01
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.587917D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 -0.587910D+00 0.000000D+00
6 7 8 9 10
1 -0.112898D+03 -0.112898D+03 -0.112856D+03 -0.112856D+03 -0.112846D+03
2 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
3 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
14 0.000000D+00 0.000000D+00 -0.924523D-05 0.000000D+00 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 12 13 14 15
1 -0.112840D+03 -0.112840D+03 -0.112822D+03 -0.112814D+03 -0.112804D+03
2 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
3 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
4 -0.256358D-05 0.000000D+00 -0.104183D+00 0.000000D+00 0.000000D+00
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.634024D-05 0.000000D+00 0.425813D-01 0.000000D+00 0.000000D+00
8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 -0.121168D+00 0.000000D+00 0.483428D+00 0.000000D+00 0.000000D+00
12 0.121143D+00 0.000000D+00 0.483442D+00 0.000000D+00 0.000000D+00
13 0.208152D-05 0.000000D+00 -0.398708D-01 0.000000D+00 0.000000D+00
14 0.000000D+00 0.121141D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 17 18 19 20
1 -0.112804D+03 -0.112801D+03 -0.112795D+03 -0.112795D+03 -0.112778D+03
2 0.000000D+00 0.000000D+00 -0.425021D+00 0.000000D+00 0.000000D+00
3 0.000000D+00 0.000000D+00 0.000000D+00 -0.425015D+00 0.000000D+00
4 0.000000D+00 -0.837311D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 0.000000D+00 0.000000D+00 0.175819D+00 0.000000D+00 0.000000D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.175816D+00 0.000000D+00
7 0.000000D+00 0.345065D+00 0.000000D+00 0.000000D+00 0.000000D+00
8 0.000000D+00 0.000000D+00 0.000000D+00 -0.201974D+00 0.000000D+00
9 0.000000D+00 0.000000D+00 0.201970D+00 0.000000D+00 0.000000D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 -0.238090D+00 0.000000D+00 0.000000D+00 0.000000D+00
12 0.000000D+00 -0.238103D+00 0.000000D+00 0.000000D+00 0.000000D+00
13 0.000000D+00 -0.119084D+01 0.000000D+00 0.000000D+00 0.000000D+00
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 0.000000D+00 0.000000D+00 -0.238727D+00 0.000000D+00 0.000000D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 -0.238735D+00 0.000000D+00
21 22 23 24
1 -0.112778D+03 -0.112733D+03 -0.112733D+03 -0.112713D+03
2 0.000000D+00 -0.453842D+00 0.000000D+00 0.000000D+00
3 0.000000D+00 0.000000D+00 -0.453841D+00 0.000000D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.857207D+00
5 0.000000D+00 0.228794D+00 0.000000D+00 0.000000D+00
6 0.000000D+00 0.000000D+00 0.228809D+00 0.000000D+00
7 0.000000D+00 0.000000D+00 0.000000D+00 -0.406998D+00
8 0.000000D+00 0.000000D+00 0.332949D-01 0.000000D+00
9 0.000000D+00 -0.333138D-01 0.000000D+00 0.000000D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.000000D+00 0.459458D+00
12 0.000000D+00 0.000000D+00 0.000000D+00 0.459472D+00
13 0.000000D+00 0.000000D+00 0.000000D+00 -0.337353D+00
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 0.000000D+00 0.118876D+00 0.000000D+00 0.000000D+00
16 0.000000D+00 0.000000D+00 0.118900D+00 0.000000D+00
1\1\GINC-QNODE4159\SP\RPBE1PBE TD-FC\6-311++G(d,p)\C1O1\ASR731\04-Apr-
2018\0\\#p pbe1pbe/6-311++g(d,p) TD=(50-50,Nstates=12) scf=(tight,xqc)
\\co pbe0\\0,1\C,0,0.,0.,-0.643075\O,0,0.,0.,0.482306\\Version=ES64L-G
16RevA.03\State=1-SG\HF=-113.2171326\RMSD=2.904e-10\PG=C*V [C*(C1O1)]\
\@
OUR LITTLE SYSTEMS HAVE THEIR DAY,
THEY HAVE THEIR DAY AND CEASE TO BE.
THEY ARE BUT BROKEN LIGHTS OF THEE,
AND THOU, OH LORD, ART MORE THAN THEY.
-------------------
LET KNOWLEDGE GROW FROM MORE TO MORE,
BUT MORE OF REVERENCE IN US DWELL.
THAT MIND AND SOUL, ACCORDING WELL,
MAY MAKE ONE MUSIC AS BEFORE.....
-------------------
LORD TENNYSON
Job cpu time: 0 days 0 hours 0 minutes 36.5 seconds.
Elapsed time: 0 days 0 hours 0 minutes 36.6 seconds.
File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 16 Scr= 1
Normal termination of Gaussian 16 at Wed Apr 4 10:19:14 2018.
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