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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 24 9XZ 0.00000 0.00000 -0.40453 0.57545 0.00000 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 4 4S 0.00000 -0.27086 -0.19736 0.00000 0.00000 5 5PX -0.28146 0.00000 0.00000 0.00000 0.00000 6 5PY -2.39623 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 -5.31688 0.11501 0.00000 0.00000 8 6PX 0.87084 0.00000 0.00000 0.00000 0.00000 9 6PY 7.41390 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 19.23669 34.51321 0.00000 0.00000 11 7PX -0.08387 0.00000 0.00000 0.00000 0.00000 12 7PY -0.71403 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 -0.00160 0.00000 0.00000 0.00000 0.00000 19 8YZ -0.01361 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 0.00851 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.07247 0.00000 0.00000 0.00000 0.00000 26 10XXX -0.42342 0.00000 0.00000 -0.34150 -0.29466 27 10YYY -3.60480 0.00000 0.00000 0.29466 -0.34150 28 10ZZZ 0.00000 -7.39022 -0.86480 0.00000 0.00000 29 10XYY -0.18936 0.00000 0.00000 0.45818 0.39533 30 10XXY -1.61212 0.00000 0.00000 -0.39533 0.45818 31 10XXZ 0.00000 -3.28624 -0.67210 0.00000 0.00000 32 10XZZ -0.18790 0.00000 0.00000 0.00000 0.00000 33 10YZZ -1.59966 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 -3.28624 -0.67210 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 -0.13489 -0.00355 0.00000 0.00000 37 2S 0.00000 -3.49998 -75.20274 0.00000 0.00000 38 3S 0.00000 1.47141 -42.95804 0.00000 0.00000 39 4S 0.00000 -0.27086 0.19736 0.00000 0.00000 40 5PX -0.28146 0.00000 0.00000 0.00000 0.00000 41 5PY -2.39623 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 5.31688 0.11501 0.00000 0.00000 43 6PX 0.87084 0.00000 0.00000 0.00000 0.00000 44 6PY 7.41390 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 -19.23670 34.51321 0.00000 0.00000 46 7PX -0.08387 0.00000 0.00000 0.00000 0.00000 47 7PY -0.71403 0.00000 0.00000 0.00000 0.00000 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 0.00160 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.01361 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 -0.00851 0.00000 0.00000 0.00000 0.00000 60 9YZ -0.07247 0.00000 0.00000 0.00000 0.00000 61 10XXX -0.42342 0.00000 0.00000 -0.34150 -0.29466 62 10YYY -3.60480 0.00000 0.00000 0.29466 -0.34150 63 10ZZZ 0.00000 7.39022 -0.86480 0.00000 0.00000 64 10XYY -0.18936 0.00000 0.00000 0.45818 0.39533 65 10XXY -1.61212 0.00000 0.00000 -0.39533 0.45818 66 10XXZ 0.00000 3.28624 -0.67210 0.00000 0.00000 67 10XZZ -0.18790 0.00000 0.00000 0.00000 0.00000 68 10YZZ -1.59966 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 36 37 38 39 40 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 -6.03583 3.36862 0.00000 0.00000 0.00000 6 5PY -3.36862 -6.03583 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 25.02689 -13.96758 0.00000 0.00000 0.00000 9 6PY 13.96758 25.02689 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX -0.86626 0.48346 0.00000 0.00000 0.00000 12 7PY -0.48346 -0.86626 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8XX 0.00000 0.00000 0.00000 0.09406 0.18919 15 8YY 0.00000 0.00000 0.00000 -0.09406 -0.18919 16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8XY 0.00000 0.00000 0.10861 0.00000 0.00000 18 8XZ 0.41373 -0.23090 0.00000 0.00000 0.00000 19 8YZ 0.23090 0.41373 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00000 0.00000 -0.13508 1.40863 21 9YY 0.00000 0.00000 0.00000 0.13508 -1.40863 22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 9XY 0.00000 0.00000 -0.15598 0.00000 0.00000 24 9XZ 2.93860 -1.64004 0.00000 0.00000 0.00000 25 9YZ 1.64004 2.93860 0.00000 0.00000 0.00000 26 10XXX -8.79598 4.90906 0.00000 0.00000 0.00000 27 10YYY -4.90906 -8.79598 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 10XYY -3.93368 2.19540 0.00000 0.00000 0.00000 30 10XXY -2.19540 -3.93368 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00000 0.55598 1.24123 32 10XZZ -3.72955 2.08147 0.00000 0.00000 0.00000 33 10YZZ -2.08147 -3.72955 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 6.03583 -3.36862 0.00000 0.00000 0.00000 41 5PY 3.36862 6.03583 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 6PX -25.02689 13.96758 0.00000 0.00000 0.00000 44 6PY -13.96758 -25.02689 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 7PX 0.86626 -0.48346 0.00000 0.00000 0.00000 47 7PY 0.48346 0.86626 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 0.41373 -0.23090 0.00000 0.00000 0.00000 54 8YZ 0.23090 0.41373 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00000 -0.13509 -1.40862 56 9YY 0.00000 0.00000 0.00000 0.13509 1.40862 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 2.93860 -1.64004 0.00000 0.00000 0.00000 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 63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 10XYY 3.93368 -2.19540 0.00000 0.00000 0.00000 65 10XXY 2.19540 3.93368 0.00000 0.00000 0.00000 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 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 0.00001 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 8 6PX 0.00000 0.00000 -0.00004 0.00002 0.11991 9 6PY 0.00000 0.00000 -0.00002 -0.00004 -0.05969 10 6PZ 0.00000 13.89317 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.08227 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.04095 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 -0.36405 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.18120 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 1.13103 25 9YZ 0.00000 0.00000 0.00000 0.00000 -0.56296 26 10XXX 0.00000 0.00000 -0.73813 0.35867 -0.85256 27 10YYY 0.00000 0.00000 -0.35867 -0.73813 0.42436 28 10ZZZ 0.00000 -1.49067 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.99033 -0.48122 -0.38128 30 10XXY 0.00000 0.00000 0.48122 0.99033 0.18978 31 10XXZ 0.00000 -1.73783 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00001 0.00000 1.14007 33 10YZZ 0.00000 0.00000 0.00000 0.00001 -0.56746 34 10YYZ 0.00000 -1.73783 0.00000 0.00000 0.00000 35 10XYZ 1.43324 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 -0.00001 0.00000 -0.60748 41 5PY 0.00000 0.00000 0.00000 -0.00001 0.30237 42 5PZ 0.00000 0.24429 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00004 -0.00002 0.11991 44 6PY 0.00000 0.00000 0.00002 0.00004 -0.05969 45 6PZ 0.00000 13.89317 0.00000 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.08227 47 7PY 0.00000 0.00000 0.00000 0.00000 -0.04095 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 0.36405 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 59 9XZ 0.00000 0.00000 0.00000 0.00000 -1.13103 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 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 -0.30237 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 10 6PZ 0.00000 13.59669 0.00000 0.00000 0.00000 11 7PX 0.04095 0.00000 1.30196 -1.09357 0.00000 12 7PY 0.08227 0.00000 1.09357 1.30196 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 -0.18120 0.00000 1.03465 -0.86905 0.00000 19 8YZ -0.36405 0.00000 0.86905 1.03465 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 0.56296 0.00000 4.12496 -3.46474 0.00000 25 9YZ 1.13103 0.00000 3.46474 4.12496 0.00000 26 10XXX -0.42436 0.00000 -4.38952 3.68696 0.00000 27 10YYY -0.85256 0.00000 -3.68696 -4.38952 0.00000 28 10ZZZ 0.00000 -2.40647 0.00000 0.00000 0.00000 29 10XYY -0.18978 0.00000 -1.96305 1.64886 0.00000 30 10XXY -0.38128 0.00000 -1.64886 -1.96305 0.00000 31 10XXZ 0.00000 -2.26796 0.00000 0.00000 -0.34140 32 10XZZ 0.56746 0.00000 -0.20512 0.17229 0.00000 33 10YZZ 1.14007 0.00000 -0.17229 -0.20512 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 -0.30237 0.00000 1.93512 -1.62539 0.00000 41 5PY -0.60748 0.00000 1.62539 1.93512 0.00000 42 5PZ 0.00000 3.21262 0.00000 0.00000 0.00000 43 6PX 0.05969 0.00000 -16.83932 14.14410 0.00000 44 6PY 0.11991 0.00000 -14.14410 -16.83932 0.00000 45 6PZ 0.00000 -13.59669 0.00000 0.00000 0.00000 46 7PX 0.04095 0.00000 -1.30196 1.09357 0.00000 47 7PY 0.08227 0.00000 -1.09357 -1.30196 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 0.18120 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 59 9XZ -0.56296 0.00000 4.12496 -3.46474 0.00000 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 63 10ZZZ 0.00000 2.40647 0.00000 0.00000 0.00000 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 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 -1.22728 -0.10868 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 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 0.27612 0.02445 19 8YZ 0.00000 0.00000 0.00000 -0.02445 0.27612 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 0.15892 0.01407 25 9YZ 0.00000 0.00000 0.00000 -0.01407 0.15892 26 10XXX 0.00000 0.00000 0.00000 -3.42173 -0.30301 27 10YYY 0.00000 0.00000 0.00000 0.30301 -3.42173 28 10ZZZ 0.00000 0.33335 -9.09260 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 -1.53025 -0.13551 30 10XXY 0.00000 0.00000 0.00000 0.13551 -1.53025 31 10XXZ 0.00000 0.67244 -2.91605 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 -0.98048 -0.08683 33 10YZZ 0.00000 0.00000 0.00000 0.08683 -0.98048 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 -1.22728 -0.10868 41 5PY 0.00000 0.00000 0.00000 0.10868 -1.22728 42 5PZ 0.00000 -1.01722 -2.86583 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 5.72603 0.50707 44 6PY 0.00000 0.00000 0.00000 -0.50707 5.72603 45 6PZ 0.00000 4.20824 51.03794 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 -0.39795 -0.03524 47 7PY 0.00000 0.00000 0.00000 0.03524 -0.39795 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 -0.27612 -0.02445 54 8YZ 0.00000 0.00000 0.00000 0.02445 -0.27612 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 -0.15892 -0.01407 60 9YZ 0.00000 0.00000 0.00000 0.01407 -0.15892 61 10XXX 0.00000 0.00000 0.00000 -3.42173 -0.30301 62 10YYY 0.00000 0.00000 0.00000 0.30301 -3.42173 63 10ZZZ 0.00000 -0.33335 -9.09260 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 -1.53025 -0.13551 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 33 10YZZ -1.60902 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 -3.28624 -0.67210 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 -0.13489 -0.00355 0.00000 0.00000 37 2S 0.00000 -3.49998 -75.20274 0.00000 0.00000 38 3S 0.00000 1.47141 -42.95804 0.00000 0.00000 39 4S 0.00000 -0.27086 0.19736 0.00000 0.00000 40 5PX -0.10885 0.00000 0.00000 0.00000 0.00000 41 5PY -2.41025 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 5.31688 0.11501 0.00000 0.00000 43 6PX 0.33679 0.00000 0.00000 0.00000 0.00000 44 6PY 7.45726 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 -19.23669 34.51321 0.00000 0.00000 46 7PX -0.03244 0.00000 0.00000 0.00000 0.00000 47 7PY -0.71821 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 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 14 8XX 0.00000 0.00000 0.00000 -0.09406 0.18919 15 8YY 0.00000 0.00000 0.00000 0.09406 -0.18919 16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 20 9XX 0.00000 0.00000 0.00000 0.13509 1.40862 21 9YY 0.00000 0.00000 0.00000 -0.13509 -1.40862 22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 -3.18259 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 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 3.18259 -2.06862 -0.40228 -0.81896 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 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 -1.37289 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 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 -0.87664 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 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 0.00068 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 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00016 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 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00067 0.00150 0.00169 0.00050 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00031 0.00069 0.00078 0.00023 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 0.00031 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 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 -0.00126 -0.00282 -0.00318 -0.00094 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 0.00128 0.00285 0.00321 0.00095 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 -0.00068 -0.00151 -0.00170 -0.00050 0.00000 49 8XX 0.00007 0.00015 0.00017 0.00005 0.00000 50 8YY 0.00007 0.00015 0.00017 0.00005 0.00000 51 8ZZ 0.00034 0.00075 0.00084 0.00025 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 0.00016 0.00035 0.00039 0.00012 0.00000 56 9YY 0.00016 0.00035 0.00039 0.00012 0.00000 57 9ZZ -0.00061 -0.00136 -0.00154 -0.00046 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 -0.00067 -0.00150 -0.00169 -0.00050 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 -0.00031 -0.00069 -0.00078 -0.00023 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 -0.00031 -0.00069 -0.00078 -0.00023 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.00019 8 6PX 0.00000 0.00000 0.00000 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 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00002 0.00000 0.00000 -0.00002 21 9YY 0.00000 0.00002 0.00000 0.00000 -0.00002 22 9ZZ 0.00000 -0.00009 0.00000 0.00000 0.00009 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00010 0.00000 0.00000 -0.00010 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00005 0.00000 0.00000 -0.00005 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00005 0.00000 0.00000 -0.00005 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00126 0.00000 0.00000 -0.00128 37 2S 0.00000 0.00282 0.00000 0.00000 -0.00285 38 3S 0.00000 0.00318 0.00000 0.00000 -0.00321 39 4S 0.00000 0.00094 0.00000 0.00000 -0.00095 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 -0.00019 0.00000 0.00000 0.00019 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 0.00019 0.00000 0.00000 -0.00019 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 -0.00010 0.00000 0.00000 0.00010 49 8XX 0.00000 0.00001 0.00000 0.00000 -0.00001 50 8YY 0.00000 0.00001 0.00000 0.00000 -0.00001 51 8ZZ 0.00000 0.00005 0.00000 0.00000 -0.00005 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00002 0.00000 0.00000 -0.00002 56 9YY 0.00000 0.00002 0.00000 0.00000 -0.00002 57 9ZZ 0.00000 -0.00009 0.00000 0.00000 0.00009 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 -0.00010 0.00000 0.00000 0.00010 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 -0.00005 0.00000 0.00000 0.00005 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 -0.00005 0.00000 0.00000 0.00005 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00005 14 8XX 0.00000 0.00000 0.00001 0.00000 15 8YY 0.00000 0.00000 0.00001 0.00000 0.00000 16 8ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00000 0.00001 0.00000 0.00000 21 9YY 0.00000 0.00000 0.00001 0.00000 0.00000 22 9ZZ 0.00000 0.00000 -0.00005 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00005 0.00001 0.00001 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00002 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 0.00068 0.00007 0.00007 37 2S 0.00000 0.00000 0.00151 0.00015 0.00015 38 3S 0.00000 0.00000 0.00170 0.00017 0.00017 39 4S 0.00000 0.00000 0.00050 0.00005 0.00005 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 -0.00010 -0.00001 -0.00001 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00010 0.00001 0.00001 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 -0.00005 -0.00001 -0.00001 49 8XX 0.00000 0.00000 0.00001 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00001 0.00000 0.00000 51 8ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00001 0.00000 0.00000 56 9YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 9ZZ 0.00000 0.00000 -0.00005 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 -0.00005 -0.00001 -0.00001 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 -0.00002 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 16 17 18 19 20 16 8ZZ 0.00001 17 8XY 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00001 0.00000 0.00000 0.00000 0.00000 21 9YY 0.00001 0.00000 0.00000 0.00000 0.00000 22 9ZZ -0.00002 0.00000 0.00000 0.00000 -0.00001 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00003 0.00000 0.00000 0.00000 0.00001 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00034 0.00000 0.00000 0.00000 0.00016 37 2S 0.00075 0.00000 0.00000 0.00000 0.00035 38 3S 0.00084 0.00000 0.00000 0.00000 0.00039 39 4S 0.00025 0.00000 0.00000 0.00000 0.00012 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 -0.00005 0.00000 0.00000 0.00000 -0.00002 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 0.00005 0.00000 0.00000 0.00000 0.00002 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ -0.00003 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00001 0.00000 0.00000 0.00000 0.00000 56 9YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 9ZZ -0.00002 0.00000 0.00000 0.00000 -0.00001 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00000 0.00000 0.00000 -0.00001 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00001 0.00000 0.00000 0.00000 -0.00001 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00000 0.00000 0.00000 -0.00001 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9YY 0.00000 22 9ZZ -0.00001 0.00004 23 9XY 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00001 -0.00002 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00001 -0.00002 0.00000 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00016 -0.00061 0.00000 0.00000 0.00000 37 2S 0.00035 -0.00136 0.00000 0.00000 0.00000 38 3S 0.00039 -0.00154 0.00000 0.00000 0.00000 39 4S 0.00012 -0.00046 0.00000 0.00000 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ -0.00002 0.00009 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00002 -0.00009 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 0.00005 0.00000 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00001 -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 0.00004 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00001 0.00005 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 -0.00001 0.00002 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00002 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 0.00005 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 0.00067 0.00000 0.00000 37 2S 0.00000 0.00000 0.00150 0.00000 0.00000 38 3S 0.00000 0.00000 0.00169 0.00000 0.00000 39 4S 0.00000 0.00000 0.00050 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 -0.00010 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 0.00010 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 -0.00005 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00001 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00001 0.00000 0.00000 51 8ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00001 0.00000 0.00000 56 9YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 9ZZ 0.00000 0.00000 -0.00005 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 -0.00005 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 31 32 33 34 35 31 10XXZ 0.00001 32 10XZZ 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 34 10YYZ 0.00001 0.00000 0.00000 0.00001 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00031 0.00000 0.00000 0.00031 0.00000 37 2S 0.00069 0.00000 0.00000 0.00069 0.00000 38 3S 0.00078 0.00000 0.00000 0.00078 0.00000 39 4S 0.00023 0.00000 0.00000 0.00023 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 -0.00005 0.00000 0.00000 -0.00005 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 0.00005 0.00000 0.00000 0.00005 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 -0.00002 0.00000 0.00000 -0.00002 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 0.00001 0.00000 0.00000 0.00001 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00001 0.00000 0.00000 0.00001 0.00000 56 9YY 0.00001 0.00000 0.00000 0.00001 0.00000 57 9ZZ -0.00002 0.00000 0.00000 -0.00002 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 -0.00002 0.00000 0.00000 -0.00002 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00000 0.00000 -0.00001 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2 H 1S 0.00861 37 2S 0.01919 0.04277 38 3S 0.02167 0.04830 0.05455 39 4S 0.00643 0.01433 0.01618 0.00480 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 -0.00126 -0.00282 -0.00318 -0.00094 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 0.00128 0.00285 0.00321 0.00095 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 -0.00068 -0.00151 -0.00170 -0.00050 0.00000 49 8XX 0.00007 0.00015 0.00017 0.00005 0.00000 50 8YY 0.00007 0.00015 0.00017 0.00005 0.00000 51 8ZZ 0.00034 0.00075 0.00084 0.00025 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 0.00016 0.00035 0.00039 0.00012 0.00000 56 9YY 0.00016 0.00035 0.00039 0.00012 0.00000 57 9ZZ -0.00061 -0.00136 -0.00154 -0.00046 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 -0.00067 -0.00150 -0.00169 -0.00050 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 -0.00031 -0.00069 -0.00078 -0.00023 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 -0.00031 -0.00069 -0.00078 -0.00023 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 0.00019 43 6PX 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 -0.00019 0.00000 0.00000 0.00019 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 0.00010 0.00000 0.00000 -0.00010 49 8XX 0.00000 -0.00001 0.00000 0.00000 0.00001 50 8YY 0.00000 -0.00001 0.00000 0.00000 0.00001 51 8ZZ 0.00000 -0.00005 0.00000 0.00000 0.00005 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 -0.00002 0.00000 0.00000 0.00002 56 9YY 0.00000 -0.00002 0.00000 0.00000 0.00002 57 9ZZ 0.00000 0.00009 0.00000 0.00000 -0.00009 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 0.00010 0.00000 0.00000 -0.00010 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 0.00005 0.00000 0.00000 -0.00005 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 0.00005 0.00000 0.00000 -0.00005 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 0.00005 49 8XX 0.00000 0.00000 -0.00001 0.00000 50 8YY 0.00000 0.00000 -0.00001 0.00000 0.00000 51 8ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 -0.00001 0.00000 0.00000 56 9YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 9ZZ 0.00000 0.00000 0.00005 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 0.00005 -0.00001 -0.00001 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00002 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 0.00001 52 8XY 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00001 0.00000 0.00000 0.00000 0.00000 56 9YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 9ZZ -0.00002 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 -0.00003 0.00000 0.00000 0.00000 -0.00001 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00001 0.00000 0.00000 0.00000 -0.00001 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00000 0.00000 0.00000 -0.00001 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 9YY 0.00000 57 9ZZ -0.00001 0.00004 58 9XY 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00001 0.00005 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 -0.00001 0.00002 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00002 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 10XXX 0.00000 62 10YYY 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00005 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 0.00001 67 10XZZ 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 69 10YYZ 0.00001 0.00000 0.00000 0.00001 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 Beta 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 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 0.00068 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 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00016 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 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00067 0.00150 0.00169 0.00050 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00031 0.00069 0.00078 0.00023 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 0.00031 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 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 -0.00126 -0.00282 -0.00318 -0.00094 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 0.00128 0.00285 0.00321 0.00095 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 -0.00068 -0.00151 -0.00170 -0.00050 0.00000 49 8XX 0.00007 0.00015 0.00017 0.00005 0.00000 50 8YY 0.00007 0.00015 0.00017 0.00005 0.00000 51 8ZZ 0.00034 0.00075 0.00084 0.00025 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 0.00016 0.00035 0.00039 0.00012 0.00000 56 9YY 0.00016 0.00035 0.00039 0.00012 0.00000 57 9ZZ -0.00061 -0.00136 -0.00154 -0.00046 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 -0.00067 -0.00150 -0.00169 -0.00050 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 -0.00031 -0.00069 -0.00078 -0.00023 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 -0.00031 -0.00069 -0.00078 -0.00023 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.00019 8 6PX 0.00000 0.00000 0.00000 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 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00002 0.00000 0.00000 -0.00002 21 9YY 0.00000 0.00002 0.00000 0.00000 -0.00002 22 9ZZ 0.00000 -0.00009 0.00000 0.00000 0.00009 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00010 0.00000 0.00000 -0.00010 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00005 0.00000 0.00000 -0.00005 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00005 0.00000 0.00000 -0.00005 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00126 0.00000 0.00000 -0.00128 37 2S 0.00000 0.00282 0.00000 0.00000 -0.00285 38 3S 0.00000 0.00318 0.00000 0.00000 -0.00321 39 4S 0.00000 0.00094 0.00000 0.00000 -0.00095 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 -0.00019 0.00000 0.00000 0.00019 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 0.00019 0.00000 0.00000 -0.00019 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 -0.00010 0.00000 0.00000 0.00010 49 8XX 0.00000 0.00001 0.00000 0.00000 -0.00001 50 8YY 0.00000 0.00001 0.00000 0.00000 -0.00001 51 8ZZ 0.00000 0.00005 0.00000 0.00000 -0.00005 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00002 0.00000 0.00000 -0.00002 56 9YY 0.00000 0.00002 0.00000 0.00000 -0.00002 57 9ZZ 0.00000 -0.00009 0.00000 0.00000 0.00009 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 -0.00010 0.00000 0.00000 0.00010 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 -0.00005 0.00000 0.00000 0.00005 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 -0.00005 0.00000 0.00000 0.00005 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00005 14 8XX 0.00000 0.00000 0.00001 0.00000 15 8YY 0.00000 0.00000 0.00001 0.00000 0.00000 16 8ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00000 0.00001 0.00000 0.00000 21 9YY 0.00000 0.00000 0.00001 0.00000 0.00000 22 9ZZ 0.00000 0.00000 -0.00005 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00005 0.00001 0.00001 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00002 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 0.00068 0.00007 0.00007 37 2S 0.00000 0.00000 0.00151 0.00015 0.00015 38 3S 0.00000 0.00000 0.00170 0.00017 0.00017 39 4S 0.00000 0.00000 0.00050 0.00005 0.00005 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 -0.00010 -0.00001 -0.00001 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00010 0.00001 0.00001 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 -0.00005 -0.00001 -0.00001 49 8XX 0.00000 0.00000 0.00001 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00001 0.00000 0.00000 51 8ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00001 0.00000 0.00000 56 9YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 9ZZ 0.00000 0.00000 -0.00005 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 -0.00005 -0.00001 -0.00001 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 -0.00002 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 16 17 18 19 20 16 8ZZ 0.00001 17 8XY 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00001 0.00000 0.00000 0.00000 0.00000 21 9YY 0.00001 0.00000 0.00000 0.00000 0.00000 22 9ZZ -0.00002 0.00000 0.00000 0.00000 -0.00001 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00003 0.00000 0.00000 0.00000 0.00001 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00034 0.00000 0.00000 0.00000 0.00016 37 2S 0.00075 0.00000 0.00000 0.00000 0.00035 38 3S 0.00084 0.00000 0.00000 0.00000 0.00039 39 4S 0.00025 0.00000 0.00000 0.00000 0.00012 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 -0.00005 0.00000 0.00000 0.00000 -0.00002 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 0.00005 0.00000 0.00000 0.00000 0.00002 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ -0.00003 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00001 0.00000 0.00000 0.00000 0.00000 56 9YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 9ZZ -0.00002 0.00000 0.00000 0.00000 -0.00001 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00000 0.00000 0.00000 -0.00001 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00001 0.00000 0.00000 0.00000 -0.00001 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00000 0.00000 0.00000 -0.00001 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9YY 0.00000 22 9ZZ -0.00001 0.00004 23 9XY 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00001 -0.00002 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00001 -0.00002 0.00000 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00016 -0.00061 0.00000 0.00000 0.00000 37 2S 0.00035 -0.00136 0.00000 0.00000 0.00000 38 3S 0.00039 -0.00154 0.00000 0.00000 0.00000 39 4S 0.00012 -0.00046 0.00000 0.00000 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ -0.00002 0.00009 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00002 -0.00009 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 0.00005 0.00000 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00001 -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 0.00004 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00001 0.00005 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 -0.00001 0.00002 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00002 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 0.00005 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 0.00067 0.00000 0.00000 37 2S 0.00000 0.00000 0.00150 0.00000 0.00000 38 3S 0.00000 0.00000 0.00169 0.00000 0.00000 39 4S 0.00000 0.00000 0.00050 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 -0.00010 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 0.00010 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 -0.00005 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00001 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00001 0.00000 0.00000 51 8ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00001 0.00000 0.00000 56 9YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 9ZZ 0.00000 0.00000 -0.00005 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 -0.00005 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 31 32 33 34 35 31 10XXZ 0.00001 32 10XZZ 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 34 10YYZ 0.00001 0.00000 0.00000 0.00001 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00031 0.00000 0.00000 0.00031 0.00000 37 2S 0.00069 0.00000 0.00000 0.00069 0.00000 38 3S 0.00078 0.00000 0.00000 0.00078 0.00000 39 4S 0.00023 0.00000 0.00000 0.00023 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 -0.00005 0.00000 0.00000 -0.00005 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 0.00005 0.00000 0.00000 0.00005 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 -0.00002 0.00000 0.00000 -0.00002 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 0.00001 0.00000 0.00000 0.00001 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00001 0.00000 0.00000 0.00001 0.00000 56 9YY 0.00001 0.00000 0.00000 0.00001 0.00000 57 9ZZ -0.00002 0.00000 0.00000 -0.00002 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 -0.00002 0.00000 0.00000 -0.00002 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00000 0.00000 -0.00001 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2 H 1S 0.00861 37 2S 0.01919 0.04277 38 3S 0.02167 0.04830 0.05455 39 4S 0.00643 0.01433 0.01618 0.00480 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 -0.00126 -0.00282 -0.00318 -0.00094 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 0.00128 0.00285 0.00321 0.00095 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 -0.00068 -0.00151 -0.00170 -0.00050 0.00000 49 8XX 0.00007 0.00015 0.00017 0.00005 0.00000 50 8YY 0.00007 0.00015 0.00017 0.00005 0.00000 51 8ZZ 0.00034 0.00075 0.00084 0.00025 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 0.00016 0.00035 0.00039 0.00012 0.00000 56 9YY 0.00016 0.00035 0.00039 0.00012 0.00000 57 9ZZ -0.00061 -0.00136 -0.00154 -0.00046 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 -0.00067 -0.00150 -0.00169 -0.00050 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 -0.00031 -0.00069 -0.00078 -0.00023 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 -0.00031 -0.00069 -0.00078 -0.00023 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 0.00019 43 6PX 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 -0.00019 0.00000 0.00000 0.00019 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 0.00010 0.00000 0.00000 -0.00010 49 8XX 0.00000 -0.00001 0.00000 0.00000 0.00001 50 8YY 0.00000 -0.00001 0.00000 0.00000 0.00001 51 8ZZ 0.00000 -0.00005 0.00000 0.00000 0.00005 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 -0.00002 0.00000 0.00000 0.00002 56 9YY 0.00000 -0.00002 0.00000 0.00000 0.00002 57 9ZZ 0.00000 0.00009 0.00000 0.00000 -0.00009 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 0.00010 0.00000 0.00000 -0.00010 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 0.00005 0.00000 0.00000 -0.00005 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 0.00005 0.00000 0.00000 -0.00005 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 0.00005 49 8XX 0.00000 0.00000 -0.00001 0.00000 50 8YY 0.00000 0.00000 -0.00001 0.00000 0.00000 51 8ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 -0.00001 0.00000 0.00000 56 9YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 9ZZ 0.00000 0.00000 0.00005 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 0.00005 -0.00001 -0.00001 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00002 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 0.00001 52 8XY 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00001 0.00000 0.00000 0.00000 0.00000 56 9YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 9ZZ -0.00002 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 -0.00003 0.00000 0.00000 0.00000 -0.00001 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00001 0.00000 0.00000 0.00000 -0.00001 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00000 0.00000 0.00000 -0.00001 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 9YY 0.00000 57 9ZZ -0.00001 0.00004 58 9XY 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00001 0.00005 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 -0.00001 0.00002 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00002 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 10XXX 0.00000 62 10YYY 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00005 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 0.00001 67 10XZZ 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 69 10YYZ 0.00001 0.00000 0.00000 0.00001 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.01721 2 2S 0.02733 0.08555 3 3S 0.01663 0.07699 0.10910 4 4S 0.00242 0.01343 0.02651 0.00960 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8XX 0.00006 0.00021 0.00017 0.00003 0.00000 15 8YY 0.00006 0.00021 0.00017 0.00003 0.00000 16 8ZZ 0.00029 0.00106 0.00086 0.00014 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00004 0.00036 0.00056 0.00012 0.00000 21 9YY 0.00004 0.00036 0.00056 0.00012 0.00000 22 9ZZ -0.00016 -0.00142 -0.00218 -0.00048 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00412 0.01554 0.01345 0.00224 0.00000 37 2S 0.01554 0.05992 0.06469 0.01250 0.00000 38 3S 0.01345 0.06469 0.09723 0.02498 0.00000 39 4S 0.00224 0.01250 0.02498 0.00923 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 0.00123 0.00201 0.00070 0.00004 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 -0.00140 -0.00333 -0.00172 -0.00014 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 0.00041 0.00155 0.00144 0.00018 0.00000 49 8XX 0.00002 0.00012 0.00014 0.00003 0.00000 50 8YY 0.00002 0.00012 0.00014 0.00003 0.00000 51 8ZZ 0.00042 0.00088 0.00074 0.00013 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 0.00003 0.00026 0.00047 0.00012 0.00000 56 9YY 0.00003 0.00026 0.00047 0.00012 0.00000 57 9ZZ -0.00055 -0.00182 -0.00208 -0.00046 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 0.00084 0.00169 0.00080 0.00006 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 0.00013 0.00049 0.00027 0.00002 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00013 0.00049 0.00027 0.00002 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.00037 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 -0.00028 0.00000 0.00000 0.00038 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00006 0.00000 0.00000 -0.00014 14 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 15 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00000 0.00000 0.00000 0.00000 21 9YY 0.00000 0.00000 0.00000 0.00000 0.00000 22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00011 0.00000 0.00000 -0.00018 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00004 0.00000 0.00000 -0.00006 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 0.00004 0.00000 0.00000 -0.00006 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00123 0.00000 0.00000 -0.00140 37 2S 0.00000 0.00201 0.00000 0.00000 -0.00333 38 3S 0.00000 0.00070 0.00000 0.00000 -0.00172 39 4S 0.00000 0.00004 0.00000 0.00000 -0.00014 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 0.00014 0.00000 0.00000 -0.00002 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 -0.00002 0.00000 0.00000 -0.00007 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 -0.00003 0.00000 0.00000 0.00007 49 8XX 0.00000 0.00001 0.00000 0.00000 -0.00001 50 8YY 0.00000 0.00001 0.00000 0.00000 -0.00001 51 8ZZ 0.00000 0.00003 0.00000 0.00000 -0.00003 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00000 0.00000 -0.00001 56 9YY 0.00000 0.00000 0.00000 0.00000 -0.00001 57 9ZZ 0.00000 0.00004 0.00000 0.00000 -0.00003 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 -0.00003 0.00000 0.00000 0.00005 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 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00011 14 8XX 0.00000 0.00000 0.00000 0.00000 15 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00000 0.00000 0.00000 0.00000 21 9YY 0.00000 0.00000 0.00000 0.00000 0.00000 22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00007 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00002 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 0.00041 0.00002 0.00002 37 2S 0.00000 0.00000 0.00155 0.00012 0.00012 38 3S 0.00000 0.00000 0.00144 0.00014 0.00014 39 4S 0.00000 0.00000 0.00018 0.00003 0.00003 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00000 -0.00003 0.00001 0.00001 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00007 -0.00001 -0.00001 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 -0.00007 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 0.00001 0.00000 0.00000 56 9YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 9ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 -0.00004 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 16 17 18 19 20 16 8ZZ 0.00003 17 8XY 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00000 0.00000 0.00000 0.00001 21 9YY 0.00000 0.00000 0.00000 0.00000 0.00000 22 9ZZ -0.00003 0.00000 0.00000 0.00000 -0.00001 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00042 0.00000 0.00000 0.00000 0.00003 37 2S 0.00088 0.00000 0.00000 0.00000 0.00026 38 3S 0.00074 0.00000 0.00000 0.00000 0.00047 39 4S 0.00013 0.00000 0.00000 0.00000 0.00012 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00003 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00000 0.00000 0.00000 -0.00001 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 0.00002 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 9YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 9ZZ -0.00002 0.00000 0.00000 0.00000 -0.00001 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 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 21 22 23 24 25 21 9YY 0.00001 22 9ZZ -0.00001 0.00009 23 9XY 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00003 -0.00055 0.00000 0.00000 0.00000 37 2S 0.00026 -0.00182 0.00000 0.00000 0.00000 38 3S 0.00047 -0.00208 0.00000 0.00000 0.00000 39 4S 0.00012 -0.00046 0.00000 0.00000 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00004 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ -0.00001 -0.00003 0.00000 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 -0.00001 0.00000 0.00000 0.00000 56 9YY 0.00000 -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): = 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 Leave Link 108 at Mon Jan 11 09:36:25 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 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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 6A 0.70798 1B -> 6B 0.70798 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:36:36 2021, MaxMem= 33554432 cpu: 8.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 2 1.133836 Leave Link 108 at Mon Jan 11 09:36:36 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 0.600000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.600000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 2785.8616682 2785.8616682 Leave Link 202 at Mon Jan 11 09:36:36 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 0.8819620143 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. Leave Link 302 at Mon Jan 11 09:36:37 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 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 Leave Link 401 at Mon Jan 11 09:36:37 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=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 6A 0.70821 1B -> 6B 0.70821 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:36:49 2021, MaxMem= 33554432 cpu: 9.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 3 1.228322 Leave Link 108 at Mon Jan 11 09:36:49 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 0.650000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.650000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 2373.7519540 2373.7519540 Leave Link 202 at Mon Jan 11 09:36:49 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 0.8141187824 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. Leave Link 301 at Mon Jan 11 09:36:49 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= 1.59D-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. Leave Link 302 at Mon Jan 11 09:36:49 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Mon Jan 11 09:36:49 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 09:36:49 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 = 0.0000 = 0.0000 = 0.0000 = 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 Leave Link 401 at Mon Jan 11 09:36:50 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=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:36:51 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 0.99871353D+02 **** Warning!!: The largest beta MO coefficient is 0.99871353D+02 Leave Link 801 at Mon Jan 11 09:36:51 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. 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 Leave Link 108 at Mon Jan 11 09:37:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 Leave Link 202 at Mon Jan 11 09:37:35 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.6225614219 Hartrees. IExCor= 402 DFT=T Ex+Corr=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 09:37:35 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 6.46D-05 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Mon Jan 11 09:37:35 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Mon Jan 11 09:37:35 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 09:37:35 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.17740067130795 Leave Link 401 at Mon Jan 11 09:37:35 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=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:37:37 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 0.68703114D+02 **** Warning!!: The largest beta MO coefficient is 0.68703114D+02 Leave Link 801 at Mon Jan 11 09:37:37 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 : 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 6A -0.70825 1B -> 6B -0.70825 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 8.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 8 1.700754 Leave Link 108 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.900000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.900000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1238.1607414 1238.1607414 Leave Link 202 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.5879746762 Hartrees. IExCor= 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 09:37:47 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= 9.11D-05 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Mon Jan 11 09:37:47 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 09:37:47 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 = 0.0000 = 0.0000 = 0.0000 = 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 Leave Link 401 at Mon Jan 11 09:37:48 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= -1.15682103800183 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:37:49 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 0.53790010D+02 **** Warning!!: The largest beta MO coefficient is 0.53790010D+02 Leave Link 801 at Mon Jan 11 09:37:49 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 : 7.739595972901094 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 4A -0.70797 1B -> 4B -0.70797 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:37:58 2021, MaxMem= 33554432 cpu: 8.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 9 1.795240 Leave Link 108 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.950000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.950000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1111.2578400 1111.2578400 Leave Link 202 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.5570286406 Hartrees. IExCor= 402 DFT=T Ex+Corr=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. Leave Link 302 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.16112941912777 Leave Link 401 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 4A -0.70761 1B -> 4B -0.70761 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 8.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 10 1.889726 Leave Link 108 at Mon Jan 11 09:38:10 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 1.000000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.000000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1002.9102006 1002.9102006 Leave Link 202 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.5291772086 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. Leave Link 302 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 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 Leave Link 401 at Mon Jan 11 09:38:10 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= -1.14092051773236 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 6A 0.70778 1B -> 5B 0.70778 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 8.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 16 2.456644 Leave Link 108 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.300000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.300000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 593.4379885 593.4379885 Leave Link 202 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.4070593912 Hartrees. IExCor= 402 DFT=T Ex+Corr=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 09:39:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 5.70D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.09706373574554 Leave Link 401 at Mon Jan 11 09:39:13 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=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:39:15 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 0.16361011D+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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 Leave Link 108 at Mon Jan 11 09:39:25 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 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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 Leave Link 108 at Mon Jan 11 09:39:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.400000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.400000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 511.6888778 511.6888778 Leave Link 202 at 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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 Leave Link 108 at Mon Jan 11 09:39:49 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 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. Leave Link 302 at Mon Jan 11 09:39:50 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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. Leave Link 914 at Mon Jan 11 09:40:00 2021, MaxMem= 33554432 cpu: 8.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 20 2.834589 Leave Link 108 at Mon Jan 11 09:40:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.500000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.500000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 445.7378669 445.7378669 Leave Link 202 at Mon Jan 11 09:40:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3527848057 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. Leave Link 301 at Mon Jan 11 09:40:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 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. Leave Link 302 at Mon Jan 11 09:40:01 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 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 Leave Link 401 at Mon Jan 11 09:40:01 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:40:02 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 0.13321665D+02 **** Warning!!: The largest beta MO coefficient is 0.13321665D+02 Leave Link 801 at Mon Jan 11 09:40:02 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 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 Leave Link 108 at Mon Jan 11 09:40:11 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 1.550000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.550000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 417.4444123 417.4444123 Leave Link 202 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3414046507 Hartrees. IExCor= 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 = 0.0000 = 0.0000 = 0.0000 = 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 Leave Link 401 at Mon Jan 11 09:40:12 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=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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. Leave Link 914 at Mon Jan 11 09:40:52 2021, MaxMem= 33554432 cpu: 8.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 25 3.307021 Leave Link 108 at Mon Jan 11 09:40:52 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 1.750000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.750000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 327.4808818 327.4808818 Leave Link 202 at Mon Jan 11 09:40:53 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 0.3023869763 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. Leave Link 301 at Mon Jan 11 09:40:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.27D-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. Leave Link 302 at Mon Jan 11 09:40:53 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 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 Leave Link 401 at Mon Jan 11 09:40:53 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=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:40:54 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 0.12520800D+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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 5A -0.70238 1B -> 6B -0.70238 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:41:03 2021, MaxMem= 33554432 cpu: 8.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 26 3.401507 Leave Link 108 at Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.800000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.800000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 309.5401854 309.5401854 Leave Link 202 at Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2939873381 Hartrees. IExCor= 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 09:41:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.32D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 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 Leave Link 401 at Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:41:05 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 0.12510800D+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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 6A -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 09:41:16 2021, MaxMem= 33554432 cpu: 9.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 27 3.495993 Leave Link 108 at Mon Jan 11 09:41:16 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.850000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.850000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 293.0343902 293.0343902 Leave Link 202 at Mon Jan 11 09:41:16 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2860417344 Hartrees. IExCor= 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. Leave Link 302 at Mon Jan 11 09:41:17 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.01970697659118 Leave Link 401 at Mon Jan 11 09:41:17 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:41:18 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 0.12504076D+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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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. Leave Link 914 at Mon Jan 11 09:41:26 2021, MaxMem= 33554432 cpu: 6.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 28 3.590480 Leave Link 108 at Mon Jan 11 09:41:26 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 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. Leave Link 302 at Mon Jan 11 09:41:26 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 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 Leave Link 401 at Mon Jan 11 09:41:27 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=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 Leave Link 108 at Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.950000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.950000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 263.7502171 263.7502171 Leave Link 202 at 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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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. Leave Link 914 at Mon Jan 11 09:41:45 2021, MaxMem= 33554432 cpu: 6.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 30 3.779452 Leave Link 108 at Mon Jan 11 09:41:45 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 2.000000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.000000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 250.7275501 250.7275501 Leave Link 202 at Mon Jan 11 09:41:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2645886043 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. Leave Link 301 at Mon Jan 11 09:41:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.50D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Mon Jan 11 09:41:45 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.00469231952751 Leave Link 401 at Mon Jan 11 09:41:46 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:41:47 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 0.12489214D+02 **** Warning!!: The largest beta MO coefficient is 0.12489214D+02 Leave Link 801 at Mon Jan 11 09:41:47 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 : -3.267165141124391 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 6A -0.70247 1B -> 5B -0.70247 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 6.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 31 3.873939 Leave Link 108 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.050000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.050000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 238.6460917 238.6460917 Leave Link 202 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2581352237 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. Leave Link 301 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.54D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.00018743980747 Leave Link 401 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:41:55 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 0.12480442D+02 **** Warning!!: The largest beta MO coefficient is 0.12480442D+02 Leave Link 801 at Mon Jan 11 09:41:55 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 : -3.247205980716994 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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. Leave Link 914 at Mon Jan 11 09:42:02 2021, MaxMem= 33554432 cpu: 6.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 32 3.968425 Leave Link 108 at Mon Jan 11 09:42:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 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. Leave Link 302 at Mon Jan 11 09:42:03 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.995916618895788 Leave Link 401 at Mon Jan 11 09:42:03 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=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:42:04 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 0.12467936D+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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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. Leave Link 914 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 7.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 36 4.346370 Leave Link 108 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.300000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.300000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 189.5860493 189.5860493 Leave Link 202 at Mon Jan 11 09:42:38 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 0.2300770472 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.980983661195178 Leave Link 401 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 5A 0.70668 1B -> 5B 0.70668 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:42:48 2021, MaxMem= 33554432 cpu: 7.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 37 4.440856 Leave Link 108 at Mon Jan 11 09:42:48 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 2.350000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.350000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 181.6043822 181.6043822 Leave Link 202 at Mon Jan 11 09:42:48 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2251817909 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. Leave Link 301 at Mon Jan 11 09:42:48 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.72D-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 09:42:49 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 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 Leave Link 401 at Mon Jan 11 09:42:49 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=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:42:50 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 0.12366711D+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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 5A 0.70666 1B -> 5B 0.70666 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 7.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 38 4.535343 Leave Link 108 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.400000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.400000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 174.1163543 174.1163543 Leave Link 202 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2204905036 Hartrees. IExCor= 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 09:42:59 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= 1.72D-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 09:42:59 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:43:01 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 0.12386507D+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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 5A 0.70663 1B -> 5B 0.70663 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 6.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 39 4.629829 Leave Link 108 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.450000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.450000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 167.0820826 167.0820826 Leave Link 202 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2159906974 Hartrees. IExCor= 402 DFT=T Ex+Corr=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 09:43:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.971789400755066 Leave Link 401 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=8160592. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 LenX= 27342629 LenY= 27337288 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.934220484024543 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:43:11 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 0.12405490D+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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 Leave Link 108 at Mon Jan 11 09:43:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.500000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.500000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 160.4656321 160.4656321 Leave Link 202 at Mon Jan 11 09:43:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2116708834 Hartrees. IExCor= 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 = 0.0000 = 0.0000 = 0.0000 = 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 Leave Link 401 at Mon Jan 11 09:43:19 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 5A 0.70608 1B -> 5B 0.70608 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:44:00 2021, MaxMem= 33554432 cpu: 5.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 45 5.196747 Leave Link 108 at Mon Jan 11 09:44:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.750000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.750000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 132.6162249 132.6162249 Leave Link 202 at Mon Jan 11 09:44:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1924280759 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. Leave Link 301 at Mon Jan 11 09:44:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.74D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Mon Jan 11 09:44:00 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.957586066168726 Leave Link 401 at Mon Jan 11 09:44:01 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:44:02 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 0.12384724D+02 **** Warning!!: The largest beta MO coefficient is 0.12384724D+02 Leave Link 801 at Mon Jan 11 09:44:02 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 : -2.544876805059946 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 5A 0.70596 1B -> 5B 0.70596 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 5.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 46 5.291233 Leave Link 108 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.800000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.800000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 127.9222195 127.9222195 Leave Link 202 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1889918602 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. Leave Link 301 at Mon Jan 11 09:44:09 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= 1.74D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.955675013942695 Leave Link 401 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=8160537. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 LenX= 27342629 LenY= 27337288 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.911073852189541 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:44:11 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 0.12368719D+02 **** Warning!!: The largest beta MO coefficient is 0.12368719D+02 Leave Link 801 at Mon Jan 11 09:44:11 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 : -2.485991219217410 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 Leave Link 108 at Mon Jan 11 09:44:16 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.850000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.850000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 123.4730933 123.4730933 Leave Link 202 at Mon Jan 11 09:44:16 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1856762135 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 = 0.0000 = 0.0000 = 0.0000 = 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 Leave Link 401 at Mon Jan 11 09:44:17 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 Leave Link 108 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.900000( 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. Leave Link 302 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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. Leave Link 301 at Mon Jan 11 09:44:57 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= 1.78D-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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:44:59 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 0.12387920D+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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 5A 0.70602 1B -> 5B 0.70602 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:45:05 2021, MaxMem= 33554432 cpu: 5.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 53 5.952637 Leave Link 108 at Mon Jan 11 09:45:05 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.150000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.150000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 101.0743462 101.0743462 Leave Link 202 at Mon Jan 11 09:45:05 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1679927646 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. Leave Link 301 at Mon Jan 11 09:45:05 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= 1.78D-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 09:45:05 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Mon Jan 11 09:45:05 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 09:45:05 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 = 0.0000 = 0.0000 = 0.0000 = 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 Leave Link 401 at Mon Jan 11 09:45:06 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:45:07 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 0.12390653D+02 **** Warning!!: The largest beta MO coefficient is 0.12390653D+02 Leave Link 801 at Mon Jan 11 09:45:07 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 : -2.087426599667550 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 Leave Link 108 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.200000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.200000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 97.9404493 97.9404493 Leave Link 202 at Mon Jan 11 09:45:12 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 0.1653678777 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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 5A 0.70625 1B -> 5B 0.70625 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 55 6.141610 Leave Link 108 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.250000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.250000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 94.9500782 94.9500782 Leave Link 202 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1628237565 Hartrees. IExCor= 402 DFT=T Ex+Corr=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 09:45:19 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= 1.78D-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 09:45:19 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.942881469099288 Leave Link 401 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 801 at Mon Jan 11 09:45:20 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. 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 5A 0.70664 1B -> 5B 0.70664 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:45:51 2021, MaxMem= 33554432 cpu: 4.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 59 6.519555 Leave Link 108 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.450000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.450000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 84.2604663 84.2604663 Leave Link 202 at Mon Jan 11 09:45:52 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 0.1533846981 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. Leave Link 301 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 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 Leave Link 401 at Mon Jan 11 09:45:52 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=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:45:53 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12372964D+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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 5A 0.70671 1B -> 5B 0.70671 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:45:58 2021, MaxMem= 33554432 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 60 6.614041 Leave Link 108 at Mon Jan 11 09:45:58 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.500000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.500000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 81.8702205 81.8702205 Leave Link 202 at Mon Jan 11 09:45:58 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1511934882 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. Leave Link 301 at Mon Jan 11 09:45:59 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= 1.79D-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 09:45:59 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.938337851538703 Leave Link 401 at Mon Jan 11 09:45:59 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 5A 0.70677 1B -> 5B 0.70677 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:46:05 2021, MaxMem= 33554432 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 61 6.708528 Leave Link 108 at Mon Jan 11 09:46:05 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.550000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.550000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 79.5802579 79.5802579 Leave Link 202 at Mon Jan 11 09:46:05 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1490640024 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. Leave Link 302 at Mon Jan 11 09:46:06 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.937586603710148 Leave Link 401 at Mon Jan 11 09:46:06 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:46:07 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 0.12361576D+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 Leave Link 801 at Mon Jan 11 09:46:07 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 : -1.680466338415912 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 5A 0.70687 1B -> 5B 0.70687 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 3.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 63 6.897500 Leave Link 108 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.650000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.650000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 75.2794296 75.2794296 Leave Link 202 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1449800571 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. Leave Link 301 at Mon Jan 11 09:46:18 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= 1.79D-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 09:46:18 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.936225538976890 Leave Link 401 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:46:41 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 0.12340666D+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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =0.000 1A -> 5A 0.70701 1B -> 5B 0.70701 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Mon Jan 11 09:46:45 2021, MaxMem= 33554432 cpu: 3.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 67 7.275446 Leave Link 108 at Mon Jan 11 09:46:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.850000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.850000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 67.6613392 67.6613392 Leave Link 202 at Mon Jan 11 09:46:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1374486256 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. Leave Link 301 at Mon Jan 11 09:46:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.80D-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 09:46:45 2021, MaxMem= 33554432 cpu: 0.1 (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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.933987606181922 Leave Link 401 at Mon Jan 11 09:46:46 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 Leave Link 502 at Mon Jan 11 09:46:47 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 0.12343203D+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 Leave Link 801 at Mon Jan 11 09:46:47 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 : -1.415098289252661 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 Leave Link 108 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.900000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.900000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 65.9375543 65.9375543 Leave Link 202 at Mon Jan 11 09:46:52 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 0.1356864637 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.933512999185753 Leave Link 401 at Mon Jan 11 09:46:52 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=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 Leave Link 108 at Mon Jan 11 09:46:57 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 3.950000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.950000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 64.2788143 64.2788143 Leave Link 202 at Mon Jan 11 09:46:57 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 0.1339689136 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. Leave Link 302 at Mon Jan 11 09:46:58 2021, MaxMem= 33554432 cpu: 0.2 (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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479198 trying DSYEV. Harris En=-0.933067732266136 Leave Link 401 at Mon Jan 11 09:46:58 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 = 0.0000 = 0.0000 = 0.0000 = 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 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 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> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 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>* + (<0|r|b>*)*] (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 =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 =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 =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 =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 =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 =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 =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 =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 =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 =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 64L-G09RevD.01\HF=-1.1016933,-1.1333041,-1.1530573,-1.164379,-1.169633 5,-1.1704875,-1.1681377,-1.1634577,-1.1570937,-1.1495287,-1.1411269,-1 .132164,-1.1228499,-1.1133447,-1.103771,-1.0942226,-1.0847711,-1.07547 12,-1.0663637,-1.0574788,-1.0488385,-1.0404581,-1.0323476,-1.024513,-1 .016957,-1.0096798,-1.0026795,-0.9959527,-0.9894947,-0.9832998,-0.9773 616,-0.971673,-0.9662267,-0.961015,-0.9560301,-0.951264,-0.9467087,-0. 9423564,-0.9381992,-0.9342295,-0.9304395,-0.9268217,-0.9233691,-0.9200 745,-0.9169313,-0.9139329,-0.9110729,-0.9083452,-0.9057439,-0.9032631, -0.9008972,-0.8986408,-0.8964887,-0.8944361,-0.8924781,-0.8906105,-0.8 888288,-0.887129,-0.8855072,-0.8839595,-0.8824825,-0.8810726,-0.879726 5,-0.8784413,-0.8772138,-0.8760413,-0.874921,-0.8738504,-0.872827,-0.8 718484,-0.8709125\S2=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.\S2-1=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2A=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\RMSD=3.676e-09,1.487e-09,2.197e -09,2.437e-09,1.406e-09,1.276e-09,1.150e-09,1.031e-09,9.211e-10,7.924e -10,6.601e-10,5.375e-10,9.190e-09,8.401e-09,7.771e-09,7.066e-09,6.203e -09,6.522e-09,7.696e-09,6.878e-09,4.780e-09,3.402e-09,2.803e-09,2.567e -09,6.410e-09,8.823e-09,6.834e-09,4.003e-09,3.449e-09,4.525e-09,4.876e -09,5.570e-09,8.443e-09,7.272e-09,5.116e-09,2.901e-09,3.232e-09,2.765e -09,6.302e-09,6.306e-09,9.363e-09,1.802e-10,9.786e-09,7.872e-10,1.806e -10,3.281e-10,5.761e-10,5.355e-10,9.321e-10,8.963e-09,8.963e-10,9.716e -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.