Entering Gaussian System, Link 0=g09 Input=H2O2.inp Output=H2O2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-104923.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 104924. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 18:54:04 2019, MaxMem= 13421772800 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O O 1 AA H 1 AH4 2 H4AA H 2 AH4 1 H4AA 3 H4AAH8 0 Variables: AA 1.44583 AH4 0.96725 H4AA 100.44937 H4AAH8 112.3368 NAtoms= 4 NQM= 4 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 3 4 IAtWgt= 16 16 1 1 AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 NucSpn= 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.445828 3 1 0 0.951208 0.000000 -0.175427 4 1 0 -0.361507 0.879834 1.621254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.445828 0.000000 3 H 0.967249 1.879697 0.000000 4 H 1.879697 0.967249 2.392779 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.722914 -0.058843 2 8 0 0.000000 -0.722914 -0.058843 3 1 0 0.790147 0.898341 0.470745 4 1 0 -0.790147 -0.898341 0.470745 --------------------------------------------------------------------- Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318 Leave Link 202 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 64 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254 0.3023000000D+00 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.366109326451 -0.111197460254 0.7896000000D-01 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.366109326451 -0.111197460254 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.366109326451 -0.111197460254 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.366109326451 -0.111197460254 0.6856000000D-01 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.366109326451 -0.111197460254 0.1185000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.366109326451 -0.111197460254 0.3320000000D+00 0.1000000000D+01 Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 -1.366109326451 -0.111197460254 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 -1.366109326451 -0.111197460254 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 -1.366109326451 -0.111197460254 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 -1.366109326451 -0.111197460254 0.7896000000D-01 0.1000000000D+01 Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 -1.366109326451 -0.111197460254 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 -1.366109326451 -0.111197460254 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 -1.366109326451 -0.111197460254 0.6856000000D-01 0.1000000000D+01 Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 -1.366109326451 -0.111197460254 0.1185000000D+01 0.1000000000D+01 Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 -1.366109326451 -0.111197460254 0.3320000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 47 - 47 1.493160871794 1.697617594760 0.889579682035 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 20 S 1 bf 48 - 48 1.493160871794 1.697617594760 0.889579682035 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 49 - 49 1.493160871794 1.697617594760 0.889579682035 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 50 - 52 1.493160871794 1.697617594760 0.889579682035 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 53 - 55 1.493160871794 1.697617594760 0.889579682035 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 24 S 3 bf 56 - 56 -1.493160871794 -1.697617594760 0.889579682035 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 25 S 1 bf 57 - 57 -1.493160871794 -1.697617594760 0.889579682035 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 26 S 1 bf 58 - 58 -1.493160871794 -1.697617594760 0.889579682035 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 27 P 1 bf 59 - 61 -1.493160871794 -1.697617594760 0.889579682035 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 28 P 1 bf 62 - 64 -1.493160871794 -1.697617594760 0.889579682035 0.1410000000D+00 0.1000000000D+01 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B symmetry. There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. 64 basis functions, 108 primitive gaussians, 68 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.9032276141 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 1.0 (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. One-electron integral symmetry used in STVInt NBasis= 64 RedAO= T EigKep= 8.30D-04 NBF= 32 32 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 32 32 Leave Link 302 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -150.889754749242 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 4.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3288018. IVT= 34658 IEndB= 34658 NGot= 13421772800 MDV= 13419567743 LenX= 13419567743 LenY= 13419562678 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -150.759065213772 DIIS: error= 2.86D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -150.759065213772 IErMin= 1 ErrMin= 2.86D-02 ErrMax= 2.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-02 BMatP= 8.71D-02 IDIUse=3 WtCom= 7.14D-01 WtEn= 2.86D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.515 Goal= None Shift= 0.000 GapD= 0.515 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.25D-03 MaxDP=5.52D-02 OVMax= 5.74D-02 Cycle 2 Pass 1 IDiag 1: E= -150.795173456843 Delta-E= -0.036108243071 Rises=F Damp=F DIIS: error= 1.14D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -150.795173456843 IErMin= 2 ErrMin= 1.14D-02 ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-03 BMatP= 8.71D-02 IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 Coeff-Com: 0.170D+00 0.830D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.150D+00 0.850D+00 Gap= 0.544 Goal= None Shift= 0.000 RMSDP=1.28D-03 MaxDP=2.06D-02 DE=-3.61D-02 OVMax= 2.25D-02 Cycle 3 Pass 1 IDiag 1: E= -150.801227782547 Delta-E= -0.006054325704 Rises=F Damp=F DIIS: error= 2.40D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -150.801227782547 IErMin= 3 ErrMin= 2.40D-03 ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-04 BMatP= 9.27D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 Coeff-Com: -0.230D-01 0.191D+00 0.832D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.225D-01 0.187D+00 0.836D+00 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=2.84D-04 MaxDP=4.99D-03 DE=-6.05D-03 OVMax= 6.39D-03 Cycle 4 Pass 1 IDiag 1: E= -150.801844094069 Delta-E= -0.000616311522 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -150.801844094069 IErMin= 4 ErrMin= 3.94D-04 ErrMax= 3.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-06 BMatP= 8.07D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: -0.254D-02-0.246D-01-0.376D-01 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.253D-02-0.245D-01-0.375D-01 0.106D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=6.22D-05 MaxDP=5.82D-04 DE=-6.16D-04 OVMax= 1.25D-03 Cycle 5 Pass 1 IDiag 1: E= -150.801860937796 Delta-E= -0.000016843727 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -150.801860937796 IErMin= 5 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-07 BMatP= 9.37D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: 0.175D-02-0.805D-02-0.474D-01-0.174D+00 0.123D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.175D-02-0.804D-02-0.474D-01-0.174D+00 0.123D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=2.89D-05 MaxDP=3.11D-04 DE=-1.68D-05 OVMax= 6.09D-04 Cycle 6 Pass 1 IDiag 1: E= -150.801863204524 Delta-E= -0.000002266728 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -150.801863204524 IErMin= 6 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-08 BMatP= 8.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-03 0.351D-02 0.189D-01 0.202D-01-0.473D+00 0.143D+01 Coeff: -0.458D-03 0.351D-02 0.189D-01 0.202D-01-0.473D+00 0.143D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=8.97D-06 MaxDP=8.98D-05 DE=-2.27D-06 OVMax= 2.07D-04 Cycle 7 Pass 1 IDiag 1: E= -150.801863345916 Delta-E= -0.000000141392 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -150.801863345916 IErMin= 7 ErrMin= 3.93D-06 ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 4.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-03-0.126D-02-0.699D-02-0.653D-02 0.181D+00-0.620D+00 Coeff-Com: 0.145D+01 Coeff: 0.151D-03-0.126D-02-0.699D-02-0.653D-02 0.181D+00-0.620D+00 Coeff: 0.145D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.77D-05 DE=-1.41D-07 OVMax= 5.16D-05 Cycle 8 Pass 1 IDiag 1: E= -150.801863351836 Delta-E= -0.000000005920 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -150.801863351836 IErMin= 8 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-04 0.345D-03 0.190D-02 0.381D-03-0.468D-01 0.187D+00 Coeff-Com: -0.768D+00 0.163D+01 Coeff: -0.360D-04 0.345D-03 0.190D-02 0.381D-03-0.468D-01 0.187D+00 Coeff: -0.768D+00 0.163D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=7.07D-07 MaxDP=1.01D-05 DE=-5.92D-09 OVMax= 2.97D-05 Cycle 9 Pass 1 IDiag 1: E= -150.801863352932 Delta-E= -0.000000001097 Rises=F Damp=F DIIS: error= 6.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -150.801863352932 IErMin= 9 ErrMin= 6.04D-07 ErrMax= 6.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-05-0.664D-05-0.195D-04 0.110D-02-0.260D-02-0.708D-02 Coeff-Com: 0.206D+00-0.880D+00 0.168D+01 Coeff: -0.240D-05-0.664D-05-0.195D-04 0.110D-02-0.260D-02-0.708D-02 Coeff: 0.206D+00-0.880D+00 0.168D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=4.11D-06 DE=-1.10D-09 OVMax= 1.32D-05 Cycle 10 Pass 1 IDiag 1: E= -150.801863353080 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -150.801863353080 IErMin=10 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 2.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-05-0.292D-04-0.155D-03-0.231D-03 0.419D-02-0.120D-01 Coeff-Com: -0.921D-02 0.159D+00-0.562D+00 0.142D+01 Coeff: 0.373D-05-0.292D-04-0.155D-03-0.231D-03 0.419D-02-0.120D-01 Coeff: -0.921D-02 0.159D+00-0.562D+00 0.142D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=6.36D-08 MaxDP=7.42D-07 DE=-1.48D-10 OVMax= 2.60D-06 Cycle 11 Pass 1 IDiag 1: E= -150.801863353085 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -150.801863353085 IErMin=11 ErrMin= 1.12D-08 ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-05 0.928D-05 0.498D-04 0.504D-04-0.129D-02 0.401D-02 Coeff-Com: -0.208D-02-0.286D-01 0.135D+00-0.430D+00 0.132D+01 Coeff: -0.112D-05 0.928D-05 0.498D-04 0.504D-04-0.129D-02 0.401D-02 Coeff: -0.208D-02-0.286D-01 0.135D+00-0.430D+00 0.132D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=4.67D-09 MaxDP=3.75D-08 DE=-4.86D-12 OVMax= 1.00D-07 SCF Done: E(ROHF) = -150.801863353 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.505505075469D+02 PE=-4.318877697451D+02 EE= 9.363217123110D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 18:54:06 2019, MaxMem= 13421772800 cpu: 12.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 7.08D-05 Largest core mixing into a valence orbital is 2.42D-05 Largest valence mixing into a core orbital is 7.08D-05 Largest core mixing into a valence orbital is 2.42D-05 Range of M.O.s used for correlation: 3 64 NBasis= 64 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 62 NOA= 7 NOB= 7 NVA= 55 NVB= 55 **** Warning!!: The largest alpha MO coefficient is 0.12465456D+02 **** Warning!!: The largest beta MO coefficient is 0.12465456D+02 Singles contribution to E2= -0.1031695472D-14 Leave Link 801 at Thu Apr 4 18:54:06 2019, MaxMem= 13421772800 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 13421522924 LASXX= 379789 LTotXX= 379789 LenRXX= 783130 LTotAB= 403341 MaxLAS= 555520 LenRXY= 0 NonZer= 1162919 LenScr= 2162688 LnRSAI= 555520 LnScr1= 1441792 LExtra= 0 Total= 4943130 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 13421522924 LASXX= 379789 LTotXX= 379789 LenRXX= 697841 LTotAB= 318052 MaxLAS= 555520 LenRXY= 0 NonZer= 1077630 LenScr= 2162688 LnRSAI= 555520 LnScr1= 1441792 LExtra= 0 Total= 4857841 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1521910873D-01 E2= -0.5378840144D-01 alpha-beta T2 = 0.8675090958D-01 E2= -0.3082856206D+00 beta-beta T2 = 0.1521910873D-01 E2= -0.5378840144D-01 ANorm= 0.1056971677D+01 E2 = -0.4158624235D+00 EUMP2 = -0.15121772577658D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.15080186335D+03 E(PMP2)= -0.15121772578D+03 Leave Link 804 at Thu Apr 4 18:54:06 2019, MaxMem= 13421772800 cpu: 8.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3254722. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.12663253D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 8.9089546D-02 conv= 1.00D-05. RLE energy= -0.4086929894 E3= -0.53680498D-02 EROMP3= -0.15122309383D+03 E4(SDQ)= -0.71268543D-02 ROMP4(SDQ)= -0.15123022068D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.40856722 E(Corr)= -151.21043057 NORM(A)= 0.10545865D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.8506677D-01 conv= 1.00D-05. RLE energy= -0.4097820090 DE(Corr)= -0.41365375 E(CORR)= -151.21551710 Delta=-5.09D-03 NORM(A)= 0.10547083D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.9429526D-01 conv= 1.00D-05. RLE energy= -0.4185814809 DE(Corr)= -0.41615264 E(CORR)= -151.21801599 Delta=-2.50D-03 NORM(A)= 0.10583933D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.3253958D-01 conv= 1.00D-05. RLE energy= -0.4309287007 DE(Corr)= -0.42091436 E(CORR)= -151.22277771 Delta=-4.76D-03 NORM(A)= 0.10677009D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.4477082D-02 conv= 1.00D-05. RLE energy= -0.4276498474 DE(Corr)= -0.43029319 E(CORR)= -151.23215654 Delta=-9.38D-03 NORM(A)= 0.10650172D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.0787554D-02 conv= 1.00D-05. RLE energy= -0.4279504998 DE(Corr)= -0.42766256 E(CORR)= -151.22952592 Delta= 2.63D-03 NORM(A)= 0.10653525D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.7663594D-03 conv= 1.00D-05. RLE energy= -0.4279424753 DE(Corr)= -0.42794790 E(CORR)= -151.22981126 Delta=-2.85D-04 NORM(A)= 0.10653628D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.7570565D-04 conv= 1.00D-05. RLE energy= -0.4279490684 DE(Corr)= -0.42795140 E(CORR)= -151.22981475 Delta=-3.50D-06 NORM(A)= 0.10653646D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.8447903D-04 conv= 1.00D-05. RLE energy= -0.4279476542 DE(Corr)= -0.42794583 E(CORR)= -151.22980919 Delta= 5.57D-06 NORM(A)= 0.10653658D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.6609052D-04 conv= 1.00D-05. RLE energy= -0.4279471093 DE(Corr)= -0.42794760 E(CORR)= -151.22981095 Delta=-1.76D-06 NORM(A)= 0.10653656D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 9.5092472D-05 conv= 1.00D-05. RLE energy= -0.4279475811 DE(Corr)= -0.42794723 E(CORR)= -151.22981059 Delta= 3.63D-07 NORM(A)= 0.10653661D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.9458658D-05 conv= 1.00D-05. RLE energy= -0.4279475034 DE(Corr)= -0.42794751 E(CORR)= -151.22981086 Delta=-2.77D-07 NORM(A)= 0.10653662D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.3571959D-05 conv= 1.00D-05. RLE energy= -0.4279476592 DE(Corr)= -0.42794759 E(CORR)= -151.22981094 Delta=-7.67D-08 NORM(A)= 0.10653664D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.1364996D-05 conv= 1.00D-05. RLE energy= -0.4279476478 DE(Corr)= -0.42794764 E(CORR)= -151.22981099 Delta=-4.92D-08 NORM(A)= 0.10653665D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.9986102D-06 conv= 1.00D-05. RLE energy= -0.4279476691 DE(Corr)= -0.42794766 E(CORR)= -151.22981102 Delta=-2.51D-08 NORM(A)= 0.10653665D+01 CI/CC converged in 15 iterations to DelEn=-2.51D-08 Conv= 1.00D-07 ErrA1= 5.00D-06 Conv= 1.00D-05 Largest amplitude= 4.70D-02 Time for triples= 1713.68 seconds. T4(CCSD)= -0.13859851D-01 T5(CCSD)= 0.83891445D-03 CCSD(T)= -0.15124283195D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:55:43 2019, MaxMem= 13421772800 cpu: 2239.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.64219 -20.64190 -1.48337 -1.21884 -0.71810 Alpha occ. eigenvalues -- -0.71289 -0.61289 -0.51890 -0.48737 Alpha virt. eigenvalues -- 0.03910 0.04969 0.13461 0.16843 0.19970 Alpha virt. eigenvalues -- 0.21350 0.23176 0.23398 0.24249 0.28277 Alpha virt. eigenvalues -- 0.31411 0.35351 0.42122 0.42581 0.45451 Alpha virt. eigenvalues -- 0.48206 0.49984 0.63197 0.65313 0.84366 Alpha virt. eigenvalues -- 0.88727 1.05592 1.06415 1.07079 1.14629 Alpha virt. eigenvalues -- 1.17966 1.23961 1.28590 1.31299 1.43133 Alpha virt. eigenvalues -- 1.44607 1.51778 1.53919 1.69031 1.77161 Alpha virt. eigenvalues -- 2.05344 2.07621 2.12956 2.19645 2.29050 Alpha virt. eigenvalues -- 2.40375 2.54850 2.71155 2.85693 3.38471 Alpha virt. eigenvalues -- 3.52975 3.54633 3.64119 3.66413 3.66944 Alpha virt. eigenvalues -- 3.78370 3.79017 4.06885 4.12533 4.32546 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.64219 -20.64190 -1.48337 -1.21884 -0.71810 1 1 O 1S 0.70514 0.70530 -0.14943 -0.15127 0.01508 2 2S 0.01130 0.01224 0.31544 0.32573 -0.02912 3 3S -0.00435 -0.00988 0.29018 0.37298 -0.08833 4 4S -0.00234 -0.00315 0.04240 0.04937 0.00773 5 5PX 0.00077 0.00070 0.02835 0.06562 0.15452 6 5PY -0.00092 -0.00068 -0.07175 0.07809 0.20078 7 5PZ 0.00060 0.00054 0.02420 0.03741 0.29853 8 6PX -0.00094 -0.00028 -0.01276 -0.00578 0.05125 9 6PY 0.00036 0.00688 -0.04285 -0.02787 0.11179 10 6PZ -0.00070 -0.00045 0.00107 -0.00886 0.15984 11 7PX -0.00053 -0.00008 0.00922 0.00260 0.01779 12 7PY -0.00006 0.00065 -0.00255 -0.00536 -0.00070 13 7PZ -0.00038 0.00004 0.00798 0.00270 0.01562 14 8D 0 0.00005 0.00009 -0.00651 0.00243 0.00891 15 8D+1 0.00001 0.00004 0.00435 0.00636 0.01129 16 8D-1 -0.00002 -0.00001 -0.00051 0.00192 -0.00484 17 8D+2 0.00012 0.00019 -0.00802 0.00959 0.01845 18 8D-2 0.00001 -0.00002 0.00035 0.00099 0.00506 19 9D 0 0.00017 0.00122 -0.00492 -0.00708 0.01116 20 9D+1 -0.00006 -0.00013 -0.01491 -0.01486 -0.00681 21 9D-1 0.00003 0.00027 -0.00633 -0.00080 -0.00452 22 9D+2 0.00016 0.00204 -0.01606 -0.02597 0.00230 23 9D-2 0.00007 0.00012 -0.00295 -0.00486 0.00405 24 2 O 1S 0.70514 -0.70530 -0.14943 0.15127 0.01508 25 2S 0.01130 -0.01224 0.31544 -0.32573 -0.02912 26 3S -0.00435 0.00988 0.29018 -0.37298 -0.08833 27 4S -0.00234 0.00315 0.04240 -0.04937 0.00773 28 5PX -0.00077 0.00070 -0.02835 0.06562 -0.15452 29 5PY 0.00092 -0.00068 0.07175 0.07809 -0.20078 30 5PZ 0.00060 -0.00054 0.02420 -0.03741 0.29853 31 6PX 0.00094 -0.00028 0.01276 -0.00578 -0.05125 32 6PY -0.00036 0.00688 0.04285 -0.02787 -0.11179 33 6PZ -0.00070 0.00045 0.00107 0.00886 0.15984 34 7PX 0.00053 -0.00008 -0.00922 0.00260 -0.01779 35 7PY 0.00006 0.00065 0.00255 -0.00536 0.00070 36 7PZ -0.00038 -0.00004 0.00798 -0.00270 0.01562 37 8D 0 0.00005 -0.00009 -0.00651 -0.00243 0.00891 38 8D+1 -0.00001 0.00004 -0.00435 0.00636 -0.01129 39 8D-1 0.00002 -0.00001 0.00051 0.00192 0.00484 40 8D+2 0.00012 -0.00019 -0.00802 -0.00959 0.01845 41 8D-2 0.00001 0.00002 0.00035 -0.00099 0.00506 42 9D 0 0.00017 -0.00122 -0.00492 0.00708 0.01116 43 9D+1 0.00006 -0.00013 0.01491 -0.01486 0.00681 44 9D-1 -0.00003 0.00027 0.00633 -0.00080 0.00452 45 9D+2 0.00016 -0.00204 -0.01606 0.02597 0.00230 46 9D-2 0.00007 -0.00012 -0.00295 0.00486 0.00405 47 3 H 1S 0.00018 0.00013 0.13362 0.19697 0.26028 48 2S 0.00398 0.00034 -0.05246 0.00350 0.02377 49 3S 0.00027 0.00014 -0.00309 -0.00130 0.00001 50 4PX 0.00024 0.00026 -0.02153 -0.02968 -0.03018 51 4PY -0.00005 -0.00021 -0.00402 -0.00386 -0.00273 52 4PZ 0.00015 0.00021 -0.01390 -0.02006 -0.01375 53 5PX -0.00132 -0.00010 0.01347 -0.00122 0.00291 54 5PY -0.00049 -0.00012 0.01198 0.00114 0.00315 55 5PZ -0.00089 -0.00010 0.00855 -0.00030 0.00237 56 4 H 1S 0.00018 -0.00013 0.13362 -0.19697 0.26028 57 2S 0.00398 -0.00034 -0.05246 -0.00350 0.02377 58 3S 0.00027 -0.00014 -0.00309 0.00130 0.00001 59 4PX -0.00024 0.00026 0.02153 -0.02968 0.03018 60 4PY 0.00005 -0.00021 0.00402 -0.00386 0.00273 61 4PZ 0.00015 -0.00021 -0.01390 0.02006 -0.01375 62 5PX 0.00132 -0.00010 -0.01347 -0.00122 -0.00291 63 5PY 0.00049 -0.00012 -0.01198 0.00114 -0.00315 64 5PZ -0.00089 0.00010 0.00855 0.00030 0.00237 6 7 8 9 10 O O O O V Eigenvalues -- -0.71289 -0.61289 -0.51890 -0.48737 0.03910 1 1 O 1S 0.04872 -0.02800 0.02992 0.01831 -0.01776 2 2S -0.11045 0.07499 -0.07084 -0.04133 0.04119 3 3S -0.19758 0.10438 -0.14960 -0.09305 0.11792 4 4S -0.03068 0.00453 -0.05549 -0.05276 0.98321 5 5PX 0.37146 0.07769 0.39397 -0.12715 0.02928 6 5PY -0.04217 0.33330 -0.17917 -0.01558 0.03471 7 5PZ 0.06898 -0.26549 -0.13912 0.45734 0.02661 8 6PX 0.20569 0.04222 0.25566 -0.11297 0.07224 9 6PY -0.02420 0.22403 -0.12964 -0.01778 0.03325 10 6PZ 0.01868 -0.18144 -0.11433 0.31658 0.07145 11 7PX 0.02083 0.00715 0.03869 -0.02014 0.17143 12 7PY 0.00321 0.02738 -0.02019 0.00055 0.09093 13 7PZ 0.00405 -0.02179 -0.01571 0.05835 0.11185 14 8D 0 -0.00300 0.00480 -0.00930 0.00617 0.00026 15 8D+1 0.00948 -0.00214 0.00553 0.00798 0.00184 16 8D-1 0.00090 0.01074 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3.66413 3.66944 3.78370 1 1 O 1S -0.09219 -0.08663 0.00276 0.01432 -0.02087 2 2S -1.35577 -1.26095 0.00393 0.23169 -0.27212 3 3S 4.58653 4.29477 -0.10093 -0.77475 1.00092 4 4S 2.35748 2.34664 -0.01135 -0.58768 0.91653 5 5PX 0.05097 -0.01543 -0.02307 0.01294 0.00490 6 5PY 0.11164 0.12538 0.01673 -0.02454 0.00688 7 5PZ 0.00383 -0.00420 0.00580 0.02515 0.02556 8 6PX -0.12203 -0.06358 0.02711 0.10176 0.11899 9 6PY -4.07735 -3.90240 -0.06721 0.82980 -0.54800 10 6PZ 0.04221 0.11093 -0.11309 -0.08993 -0.21287 11 7PX -0.10871 0.06592 0.12433 0.05925 0.03579 12 7PY -0.60993 -0.73190 -0.07120 0.22716 -0.12021 13 7PZ 0.09136 -0.09510 -0.11606 -0.18372 -0.02062 14 8D 0 0.02215 0.47989 0.69850 0.52417 -0.17277 15 8D+1 0.02683 -0.34325 0.22718 0.51427 0.07433 16 8D-1 0.04206 -0.04501 0.07691 -0.12081 -0.82625 17 8D+2 0.15511 -0.02512 -0.40786 -0.38134 0.09203 18 8D-2 -0.65841 0.38372 0.10498 -0.13830 0.04384 19 9D 0 -0.78594 -0.98994 -0.38706 -0.20821 -0.01270 20 9D+1 -0.00542 0.25695 -0.19677 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0.00002 0.00495 -0.00027 -0.00001 60 4PY 0.00048 0.00198 0.00019 0.00001 0.00013 61 4PZ 0.00490 0.00003 0.00212 0.00013 0.00000 62 5PX 0.00400 0.00029 0.00063 0.00102 0.00002 63 5PY -0.00030 -0.00443 -0.00017 -0.00003 -0.00062 64 5PZ -0.00017 0.00012 0.00408 -0.00001 0.00001 36 37 38 39 40 36 7PZ 0.00892 37 8D 0 0.00000 0.00057 38 8D+1 0.00000 0.00000 0.00075 39 8D-1 0.00000 0.00000 0.00000 0.00033 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00168 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00031 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 -0.00029 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00017 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00021 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 3 H 1S -0.00138 0.00001 0.00000 0.00004 -0.00003 48 2S -0.00179 0.00000 0.00000 -0.00001 -0.00005 49 3S -0.00012 0.00000 0.00000 0.00000 0.00000 50 4PX -0.00003 0.00000 0.00000 0.00001 0.00000 51 4PY -0.00001 0.00000 0.00000 0.00000 0.00001 52 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 53 5PX -0.00007 0.00000 0.00000 0.00000 -0.00002 54 5PY -0.00005 0.00000 0.00000 0.00000 0.00000 55 5PZ -0.00013 0.00000 0.00000 0.00001 0.00000 56 4 H 1S 0.00395 -0.00002 0.00303 0.00004 0.00195 57 2S 0.00099 0.00000 0.00003 0.00001 0.00004 58 3S 0.00006 0.00000 0.00000 0.00000 0.00000 59 4PX 0.00014 0.00006 0.00034 0.00000 -0.00002 60 4PY 0.00001 -0.00001 0.00004 0.00001 0.00000 61 4PZ 0.00019 0.00006 -0.00003 0.00000 0.00023 62 5PX 0.00005 0.00002 0.00001 0.00000 0.00000 63 5PY -0.00002 0.00000 0.00000 -0.00001 0.00001 64 5PZ 0.00091 0.00000 0.00002 0.00000 0.00000 41 42 43 44 45 41 8D-2 0.00032 42 9D 0 0.00000 0.00087 43 9D+1 0.00000 0.00000 0.00107 44 9D-1 0.00000 0.00000 0.00000 0.00052 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00266 46 9D-2 0.00021 0.00000 0.00000 0.00000 0.00000 47 3 H 1S 0.00012 -0.00018 0.00017 0.00035 -0.00103 48 2S 0.00001 0.00006 -0.00003 -0.00010 -0.00032 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 -0.00001 0.00000 0.00004 -0.00018 51 4PY 0.00000 0.00002 0.00001 0.00003 0.00001 52 4PZ 0.00001 -0.00003 -0.00001 0.00000 -0.00004 53 5PX 0.00001 0.00000 0.00002 -0.00002 -0.00017 54 5PY 0.00000 0.00000 -0.00003 -0.00003 0.00005 55 5PZ 0.00000 -0.00002 0.00002 0.00005 -0.00002 56 4 H 1S 0.00004 -0.00002 -0.00570 -0.00035 -0.00418 57 2S 0.00001 -0.00001 0.00002 0.00002 0.00008 58 3S 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PX 0.00001 0.00008 -0.00001 -0.00004 0.00059 60 4PY 0.00003 -0.00001 -0.00002 0.00009 -0.00010 61 4PZ 0.00000 0.00022 0.00038 0.00000 -0.00017 62 5PX 0.00000 0.00007 -0.00005 0.00001 -0.00012 63 5PY -0.00001 0.00001 0.00001 -0.00010 0.00007 64 5PZ 0.00000 0.00002 -0.00006 -0.00002 0.00002 46 47 48 49 50 46 9D-2 0.00082 47 3 H 1S 0.00116 0.42023 48 2S 0.00008 0.02322 0.02039 49 3S 0.00000 -0.00022 0.00120 0.00027 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00604 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4PZ 0.00006 0.00000 0.00000 0.00000 0.00000 53 5PX 0.00001 0.00000 0.00000 0.00000 -0.00043 54 5PY 0.00002 0.00000 0.00000 0.00000 0.00000 55 5PZ -0.00001 0.00000 0.00000 0.00000 0.00000 56 4 H 1S -0.00086 0.00016 -0.00031 0.00040 0.00000 57 2S 0.00002 -0.00031 0.00200 0.00011 -0.00016 58 3S 0.00000 0.00040 0.00011 -0.00008 0.00000 59 4PX 0.00000 0.00000 -0.00016 0.00000 0.00000 60 4PY 0.00022 -0.00001 -0.00003 0.00000 0.00000 61 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 62 5PX -0.00002 -0.00059 0.00004 -0.00004 -0.00004 63 5PY -0.00016 -0.00038 0.00046 0.00000 -0.00004 64 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4PY 0.00045 52 4PZ 0.00000 0.00345 53 5PX 0.00000 0.00000 0.00099 54 5PY -0.00023 0.00000 0.00000 0.00071 55 5PZ 0.00000 -0.00015 0.00000 0.00000 0.00050 56 4 H 1S -0.00001 0.00000 -0.00059 -0.00038 0.00000 57 2S -0.00003 0.00000 0.00004 0.00046 0.00000 58 3S 0.00000 0.00000 -0.00004 0.00000 0.00000 59 4PX 0.00000 0.00000 -0.00004 -0.00004 0.00000 60 4PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 62 5PX -0.00001 0.00000 0.00001 0.00013 0.00000 63 5PY -0.00001 0.00000 0.00013 0.00007 0.00000 64 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 4 H 1S 0.42023 57 2S 0.02322 0.02039 58 3S -0.00022 0.00120 0.00027 59 4PX 0.00000 0.00000 0.00000 0.00604 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00045 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 5PX 0.00000 0.00000 0.00000 -0.00043 0.00000 63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00023 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4PZ 0.00345 62 5PX 0.00000 0.00099 63 5PY 0.00000 0.00000 0.00071 64 5PZ -0.00015 0.00000 0.00000 0.00050 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99917 0.99958 0.99958 0.00000 2 2S 0.86143 0.43072 0.43072 0.00000 3 3S 0.93900 0.46950 0.46950 0.00000 4 4S 0.08565 0.04283 0.04283 0.00000 5 5PX 0.99774 0.49887 0.49887 0.00000 6 5PY 0.61861 0.30931 0.30931 0.00000 7 5PZ 1.10220 0.55110 0.55110 0.00000 8 6PX 0.54571 0.27286 0.27286 0.00000 9 6PY 0.35787 0.17894 0.17894 0.00000 10 6PZ 0.64818 0.32409 0.32409 0.00000 11 7PX 0.03227 0.01614 0.01614 0.00000 12 7PY 0.00145 0.00072 0.00072 0.00000 13 7PZ 0.03898 0.01949 0.01949 0.00000 14 8D 0 0.00240 0.00120 0.00120 0.00000 15 8D+1 0.00391 0.00196 0.00196 0.00000 16 8D-1 0.00214 0.00107 0.00107 0.00000 17 8D+2 0.00870 0.00435 0.00435 0.00000 18 8D-2 0.00198 0.00099 0.00099 0.00000 19 9D 0 0.00101 0.00051 0.00051 0.00000 20 9D+1 -0.00455 -0.00227 -0.00227 0.00000 21 9D-1 0.00570 0.00285 0.00285 0.00000 22 9D+2 -0.00585 -0.00293 -0.00293 0.00000 23 9D-2 0.00530 0.00265 0.00265 0.00000 24 2 O 1S 1.99917 0.99958 0.99958 0.00000 25 2S 0.86143 0.43072 0.43072 0.00000 26 3S 0.93900 0.46950 0.46950 0.00000 27 4S 0.08565 0.04283 0.04283 0.00000 28 5PX 0.99774 0.49887 0.49887 0.00000 29 5PY 0.61861 0.30931 0.30931 0.00000 30 5PZ 1.10220 0.55110 0.55110 0.00000 31 6PX 0.54571 0.27286 0.27286 0.00000 32 6PY 0.35787 0.17894 0.17894 0.00000 33 6PZ 0.64818 0.32409 0.32409 0.00000 34 7PX 0.03227 0.01614 0.01614 0.00000 35 7PY 0.00145 0.00072 0.00072 0.00000 36 7PZ 0.03898 0.01949 0.01949 0.00000 37 8D 0 0.00240 0.00120 0.00120 0.00000 38 8D+1 0.00391 0.00196 0.00196 0.00000 39 8D-1 0.00214 0.00107 0.00107 0.00000 40 8D+2 0.00870 0.00435 0.00435 0.00000 41 8D-2 0.00198 0.00099 0.00099 0.00000 42 9D 0 0.00101 0.00051 0.00051 0.00000 43 9D+1 -0.00455 -0.00227 -0.00227 0.00000 44 9D-1 0.00570 0.00285 0.00285 0.00000 45 9D+2 -0.00585 -0.00293 -0.00293 0.00000 46 9D-2 0.00530 0.00265 0.00265 0.00000 47 3 H 1S 0.71831 0.35915 0.35915 0.00000 48 2S -0.03079 -0.01540 -0.01540 0.00000 49 3S -0.00292 -0.00146 -0.00146 0.00000 50 4PX 0.03944 0.01972 0.01972 0.00000 51 4PY 0.00635 0.00318 0.00318 0.00000 52 4PZ 0.02752 0.01376 0.01376 0.00000 53 5PX 0.00264 0.00132 0.00132 0.00000 54 5PY -0.01327 -0.00664 -0.00664 0.00000 55 5PZ 0.00371 0.00185 0.00185 0.00000 56 4 H 1S 0.71831 0.35915 0.35915 0.00000 57 2S -0.03079 -0.01540 -0.01540 0.00000 58 3S -0.00292 -0.00146 -0.00146 0.00000 59 4PX 0.03944 0.01972 0.01972 0.00000 60 4PY 0.00635 0.00318 0.00318 0.00000 61 4PZ 0.02752 0.01376 0.01376 0.00000 62 5PX 0.00264 0.00132 0.00132 0.00000 63 5PY -0.01327 -0.00664 -0.00664 0.00000 64 5PZ 0.00371 0.00185 0.00185 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.034726 -0.035667 0.329244 -0.079286 2 O -0.035667 8.034726 -0.079286 0.329244 3 H 0.329244 -0.079286 0.499845 0.001182 4 H -0.079286 0.329244 0.001182 0.499845 Atomic-Atomic Spin Densities. 1 2 3 4 1 O 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 O -0.249016 0.000000 2 O -0.249016 0.000000 3 H 0.249016 0.000000 4 H 0.249016 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.000000 0.000000 2 O 0.000000 0.000000 Electronic spatial extent (au): = 66.1718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9021 Tot= 1.9021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5872 YY= -11.3886 ZZ= -11.7198 XY= 3.0724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3114 YY= -0.4901 ZZ= -0.8213 XY= 3.0724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2084 XYY= 0.0000 XXY= 0.0000 XXZ= 1.5960 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.0462 XYZ= 1.8198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2185 YYYY= -45.1419 ZZZZ= -11.0492 XXXY= 0.4899 XXXZ= 0.0000 YYYX= 1.3652 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4311 XXZZ= -3.1783 YYZZ= -10.0034 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1672 N-N= 3.690322761405D+01 E-N=-4.318877699336D+02 KE= 1.505505075469D+02 Symmetry A KE= 7.703776292476D+01 Symmetry B KE= 7.351274462215D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.642194 29.203207 2 O -20.641905 29.207300 3 O -1.483371 2.603325 4 O -1.218840 2.923267 5 O -0.718100 1.972701 6 O -0.712895 2.057877 7 O -0.612887 2.257886 8 O -0.518903 2.481762 9 O -0.487366 2.567929 10 V 0.039105 0.126275 11 V 0.049689 0.134101 12 V 0.134608 0.497819 13 V 0.168430 0.340511 14 V 0.199700 0.759777 15 V 0.213496 0.378644 16 V 0.231759 0.452484 17 V 0.233977 0.341866 18 V 0.242489 0.401963 19 V 0.282765 0.878096 20 V 0.314113 2.186117 21 V 0.353510 0.516473 22 V 0.421220 0.664550 23 V 0.425814 0.697852 24 V 0.454511 0.560055 25 V 0.482055 0.816531 26 V 0.499845 0.714477 27 V 0.631968 1.351207 28 V 0.653126 1.415276 29 V 0.843659 1.427381 30 V 0.887267 1.501193 31 V 1.055915 1.377145 32 V 1.064152 1.440381 33 V 1.070786 1.486255 34 V 1.146295 1.746692 35 V 1.179661 1.729415 36 V 1.239609 1.923182 37 V 1.285904 2.392247 38 V 1.312987 2.355828 39 V 1.431329 3.092436 40 V 1.446072 3.108490 41 V 1.517783 2.759940 42 V 1.539192 3.157636 43 V 1.690307 3.234939 44 V 1.771615 3.507578 45 V 2.053440 2.496735 46 V 2.076209 2.440795 47 V 2.129560 3.288970 48 V 2.196450 3.075371 49 V 2.290496 3.525716 50 V 2.403747 4.354047 51 V 2.548499 4.845135 52 V 2.711548 4.159603 53 V 2.856933 3.981874 54 V 3.384714 4.583087 55 V 3.529749 4.737020 56 V 3.546332 4.903394 57 V 3.641187 4.988530 58 V 3.664134 4.912145 59 V 3.669437 4.926795 60 V 3.783703 5.096224 61 V 3.790172 5.115396 62 V 4.068854 5.465250 63 V 4.125329 5.642040 64 V 4.325457 5.864861 Total kinetic energy from orbitals= 1.505505075469D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 O(17) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 18:55:43 2019, MaxMem= 13421772800 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H2O2\LOOS\04-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\O\O,1,1.4458278 4\H,1,0.9672488,2,100.44937014\H,2,0.9672488,1,100.44937014,3,112.3367 9746,0\\Version=ES64L-G09RevD.01\State=1-A\HF=-150.8018634\MP2=-151.21 77258\MP3=-151.2230938\PUHF=-150.8018634\PMP2-0=-151.2177258\MP4SDQ=-1 51.2302207\CCSD=-151.229811\CCSD(T)=-151.242832\RMSD=4.668e-09\PG=C02 [X(H2O2)]\\@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 38 minutes 5.0 seconds. File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:55:44 2019.