Entering Gaussian System, Link 0=g09 Input=O_vqz.inp Output=O_vqz.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42439/Gau-25419.inp" -scrdir="/mnt/beegfs/tmpdir/42439/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25420. 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 1-Apr-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVQZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=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 Mon Apr 1 13:41:43 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O NAtoms= 1 NQM= 1 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 IAtWgt= 16 AtmWgt= 15.9949146 NucSpn= 0 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 0.0000000 AtZNuc= 8.0000000 Leave Link 101 at Mon Apr 1 13:41:43 2019, MaxMem= 33554432 cpu: 0.1 (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 --------------------------------------------------------------------- Stoichiometry O(3) Framework group OH[O(O)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Mon Apr 1 13:41:43 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 33 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.6142000000D+05 0.1555184099D-03 0.9199000000D+04 0.1184405834D-02 0.2091000000D+04 0.6248769097D-02 0.5909000000D+03 0.2559127665D-01 0.1923000000D+03 0.8775669353D-01 0.6932000000D+02 0.2307291002D+00 0.2697000000D+02 0.4428043050D+00 0.1110000000D+02 0.3336804620D+00 Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.9199000000D+04 -0.7858278867D-05 0.5909000000D+03 -0.4745929019D-03 0.1923000000D+03 -0.2159162994D-02 0.6932000000D+02 -0.2375420471D-01 0.2697000000D+02 -0.1019215293D+00 0.1110000000D+02 -0.4532285868D+00 0.4682000000D+01 -0.4847930118D+00 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1428000000D+01 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.5547000000D+00 0.1000000000D+01 Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.2067000000D+00 0.1000000000D+01 Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.6342000000D+02 0.3132750252D-01 0.1466000000D+02 0.2166542485D+00 0.4459000000D+01 0.8352428422D+00 Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.1531000000D+01 0.1000000000D+01 Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.5302000000D+00 0.1000000000D+01 Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.1750000000D+00 0.1000000000D+01 Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.3775000000D+01 0.1000000000D+01 Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.1300000000D+01 0.1000000000D+01 Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 0.4440000000D+00 0.1000000000D+01 Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 0.2666000000D+01 0.1000000000D+01 Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 0.8590000000D+00 0.1000000000D+01 Atom O1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 0.1846000000D+01 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 55 basis functions, 89 primitive gaussians, 70 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 on. Leave Link 301 at Mon Apr 1 13:41:44 2019, 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= 55 RedAO= T EigKep= 7.55D-02 NBF= 14 5 5 5 2 8 8 8 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 Leave Link 302 at Mon Apr 1 13:41:44 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Apr 1 13:41:44 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.75D-01 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -74.6245798433020 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) Leave Link 401 at Mon Apr 1 13:41:44 2019, MaxMem= 33554432 cpu: 0.2 (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=5758472. IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 LenX= 33204941 LenY= 33199600 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -74.7940229068338 DIIS: error= 8.37D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -74.7940229068338 IErMin= 1 ErrMin= 8.37D-02 ErrMax= 8.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01 IDIUse=3 WtCom= 1.63D-01 WtEn= 8.37D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.752 Goal= None Shift= 0.000 GapD= 0.752 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.18D-03 MaxDP=4.82D-02 OVMax= 8.02D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8090062057685 Delta-E= -0.014983298935 Rises=F Damp=F DIIS: error= 1.62D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -74.8090062057685 IErMin= 2 ErrMin= 1.62D-02 ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-03 BMatP= 1.10D-01 IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01 Coeff-Com: 0.197D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.165D-01 0.983D+00 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=8.44D-04 MaxDP=1.79D-02 DE=-1.50D-02 OVMax= 3.21D-02 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8103238053580 Delta-E= -0.001317599589 Rises=F Damp=F DIIS: error= 8.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -74.8103238053580 IErMin= 3 ErrMin= 8.15D-03 ErrMax= 8.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-04 BMatP= 3.18D-03 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.15D-02 Coeff-Com: -0.191D-01 0.345D+00 0.674D+00 Coeff-En: 0.000D+00 0.225D+00 0.775D+00 Coeff: -0.175D-01 0.335D+00 0.683D+00 Gap= 0.724 Goal= None Shift= 0.000 RMSDP=3.01D-04 MaxDP=6.39D-03 DE=-1.32D-03 OVMax= 1.21D-02 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8108411452726 Delta-E= -0.000517339915 Rises=F Damp=F DIIS: error= 5.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -74.8108411452726 IErMin= 4 ErrMin= 5.45D-04 ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 9.12D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 Coeff-Com: 0.447D-02-0.885D-01-0.165D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.444D-02-0.881D-01-0.164D+00 0.125D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=3.72D-04 DE=-5.17D-04 OVMax= 7.61D-04 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8108432286115 Delta-E= -0.000002083339 Rises=F Damp=F DIIS: error= 7.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -74.8108432286115 IErMin= 5 ErrMin= 7.05D-05 ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-08 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-03-0.646D-02-0.135D-01-0.751D-01 0.109D+01 Coeff: 0.418D-03-0.646D-02-0.135D-01-0.751D-01 0.109D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=9.66D-05 DE=-2.08D-06 OVMax= 1.57D-04 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8108432934404 Delta-E= -0.000000064829 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -74.8108432934404 IErMin= 6 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 4.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.220D-02 0.306D-02-0.136D-01-0.143D+00 0.115D+01 Coeff: -0.104D-03 0.220D-02 0.306D-02-0.136D-01-0.143D+00 0.115D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=7.14D-07 MaxDP=1.58D-05 DE=-6.48D-08 OVMax= 2.22D-05 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8108432950375 Delta-E= -0.000000001597 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -74.8108432950375 IErMin= 7 ErrMin= 3.72D-07 ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-05-0.110D-03-0.126D-03 0.141D-02-0.829D-04-0.813D-01 Coeff-Com: 0.108D+01 Coeff: 0.467D-05-0.110D-03-0.126D-03 0.141D-02-0.829D-04-0.813D-01 Coeff: 0.108D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=1.03D-06 DE=-1.60D-09 OVMax= 1.33D-06 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8108432950411 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -74.8108432950411 IErMin= 8 ErrMin= 2.29D-08 ErrMax= 2.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 2.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-06 0.105D-04 0.829D-05-0.960D-04-0.295D-03 0.108D-01 Coeff-Com: -0.148D+00 0.114D+01 Coeff: -0.348D-06 0.105D-04 0.829D-05-0.960D-04-0.295D-03 0.108D-01 Coeff: -0.148D+00 0.114D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=1.47D-09 MaxDP=4.23D-08 DE=-3.61D-12 OVMax= 3.31D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -74.8108432950 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 7.481200979530D+01 PE=-1.780736994146D+02 EE= 2.845084632426D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Mon Apr 1 13:41:46 2019, MaxMem= 33554432 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 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 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 1.75D-01 ExpMax= 6.14D+04 ExpMxC= 5.91D+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 8.77D-05 Largest core mixing into a valence orbital is 1.25D-05 Largest valence mixing into a core orbital is 1.30D-04 Largest core mixing into a valence orbital is 5.50D-05 Range of M.O.s used for correlation: 2 55 NBasis= 55 NAE= 5 NBE= 3 NFC= 1 NFV= 0 NROrb= 54 NOA= 4 NOB= 2 NVA= 50 NVB= 52 Singles contribution to E2= -0.4372848414D-02 Leave Link 801 at Mon Apr 1 13:41:47 2019, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33219893 LASXX= 37381 LTotXX= 37381 LenRXX= 37381 LTotAB= 40301 MaxLAS= 536760 LenRXY= 536760 NonZer= 591192 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2015933 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (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= 2 MOrb= 2 LenV= 33219893 LASXX= 19204 LTotXX= 19204 LenRXX= 268380 LTotAB= 17741 MaxLAS= 268380 LenRXY= 17741 NonZer= 295596 LenScr= 786432 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1072553 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. (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 = 0.6280623174D-02 E2= -0.3342730328D-01 alpha-beta T2 = 0.2281880593D-01 E2= -0.1218458701D+00 beta-beta T2 = 0.1000862800D-02 E2= -0.4700213473D-02 ANorm= 0.1015755707D+01 E2 = -0.1643462353D+00 EUMP2 = -0.74975189530318D+02 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.74810843295D+02 E(PMP2)= -0.74975189530D+02 Leave Link 804 at Mon Apr 1 13:41:50 2019, MaxMem= 33554432 cpu: 2.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 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=5706150. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1540 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= 24 NAB= 8 NAA= 6 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. MP4(R+Q)= 0.16220290D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.3611157D-02 conv= 1.00D-05. RLE energy= -0.1619014021 E3= -0.13766684D-01 EROMP3= -0.74988956214D+02 E4(SDQ)= -0.57882491D-03 ROMP4(SDQ)= -0.74989535039D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.16186262 E(Corr)= -74.972705917 NORM(A)= 0.10151248D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 8.1967381D-02 conv= 1.00D-05. RLE energy= -0.1640363236 DE(Corr)= -0.17538637 E(CORR)= -74.986229669 Delta=-1.35D-02 NORM(A)= 0.10156466D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 7.2624428D-02 conv= 1.00D-05. RLE energy= -0.1708667681 DE(Corr)= -0.17578141 E(CORR)= -74.986624702 Delta=-3.95D-04 NORM(A)= 0.10176091D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 4.0396537D-02 conv= 1.00D-05. RLE energy= -0.1796357557 DE(Corr)= -0.17715448 E(CORR)= -74.987997778 Delta=-1.37D-03 NORM(A)= 0.10206937D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 4.7147459D-03 conv= 1.00D-05. RLE energy= -0.1805933551 DE(Corr)= -0.17899456 E(CORR)= -74.989837851 Delta=-1.84D-03 NORM(A)= 0.10210918D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 8.4012407D-03 conv= 1.00D-05. RLE energy= -0.1788443184 DE(Corr)= -0.17919955 E(CORR)= -74.990042846 Delta=-2.05D-04 NORM(A)= 0.10204373D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.5234929D-04 conv= 1.00D-05. RLE energy= -0.1788520447 DE(Corr)= -0.17884826 E(CORR)= -74.989691554 Delta= 3.51D-04 NORM(A)= 0.10204399D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 3.8268513D-05 conv= 1.00D-05. RLE energy= -0.1788496517 DE(Corr)= -0.17884999 E(CORR)= -74.989693285 Delta=-1.73D-06 NORM(A)= 0.10204388D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 8.6558715D-06 conv= 1.00D-05. RLE energy= -0.1788495238 DE(Corr)= -0.17884955 E(CORR)= -74.989692845 Delta= 4.40D-07 NORM(A)= 0.10204387D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.8019118D-06 conv= 1.00D-05. RLE energy= -0.1788495014 DE(Corr)= -0.17884950 E(CORR)= -74.989692797 Delta= 4.72D-08 NORM(A)= 0.10204387D+01 CI/CC converged in 10 iterations to DelEn= 4.72D-08 Conv= 1.00D-07 ErrA1= 2.80D-06 Conv= 1.00D-05 Largest amplitude= 4.08D-02 Time for triples= 146.65 seconds. T4(CCSD)= -0.37843208D-02 T5(CCSD)= 0.20377392D-04 CCSD(T)= -0.74993456741D+02 Discarding MO integrals. Leave Link 913 at Mon Apr 1 13:58:13 2019, MaxMem= 33554432 cpu: 150.4 (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 (A1G) (A1G) (?A) (?A) (?A) Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (A1G) (EG) (?B) (?B) (?B) (EG) (T2G) (?B) (?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?C) (?C) (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (EG) (T2G) (T2G) (T2G) (EG) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -20.70493 -1.40351 -0.70144 -0.70144 -0.60582 Alpha virt. eigenvalues -- 0.52043 0.52043 0.55483 0.57321 1.15306 Alpha virt. eigenvalues -- 1.15306 1.18626 1.18626 1.19589 2.53946 Alpha virt. eigenvalues -- 2.53946 2.60928 3.31809 3.31809 3.35287 Alpha virt. eigenvalues -- 3.35287 3.37382 3.37382 3.38075 3.59058 Alpha virt. eigenvalues -- 3.95819 3.95819 4.01947 4.01947 4.03866 Alpha virt. eigenvalues -- 9.19192 9.19192 9.23035 9.23035 9.25771 Alpha virt. eigenvalues -- 9.25771 9.27409 9.27409 9.27955 10.17689 Alpha virt. eigenvalues -- 10.17689 10.24924 11.30727 11.30727 11.36001 Alpha virt. eigenvalues -- 11.36001 11.39174 11.39174 11.40231 12.33618 Alpha virt. eigenvalues -- 12.33618 12.40065 12.40065 12.42196 39.94211 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O O O O Eigenvalues -- -20.70493 -1.40351 -0.70144 -0.70144 -0.60582 1 1 O 1S 0.58644 -0.13229 0.00000 0.00000 0.00000 2 2S -0.44773 0.23763 0.00000 0.00000 0.00000 3 3S 0.01741 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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V (A2U)--V Eigenvalues -- 2.53946 2.60928 3.31809 3.31809 3.35287 1 1 O 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX -0.20242 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 -0.20617 0.00000 0.00000 0.00000 9 7PX -1.20725 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 -1.20817 0.00000 0.00000 0.00000 12 8PX 1.80969 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 1.80422 0.00000 0.00000 0.00000 15 9PX -0.74173 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 -0.74479 0.00000 0.00000 0.00000 18 10D 0 0.00000 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8PY 0.42120 0.42120 0.00000 0.42120 14 8PZ 0.81134 0.40567 0.40567 0.00000 15 9PX 0.14191 0.14191 0.00000 0.14191 16 9PY 0.14191 0.14191 0.00000 0.14191 17 9PZ 0.37890 0.18945 0.18945 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00003 0.00002 0.00002 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00001 0.00001 0.00001 0.00000 34 13F+1 0.00002 0.00002 0.00000 0.00002 35 13F-1 0.00002 0.00002 0.00000 0.00002 36 13F+2 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00004 0.00002 0.00002 0.00000 41 14F+1 0.00006 0.00006 0.00000 0.00006 42 14F-1 0.00006 0.00006 0.00000 0.00006 43 14F+2 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 47 15G 0 0.00000 0.00000 0.00000 0.00000 48 15G+1 0.00000 0.00000 0.00000 0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 50 15G+2 0.00000 0.00000 0.00000 0.00000 51 15G-2 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 O 8.000000 Atomic-Atomic Spin Densities. 1 1 O 2.000000 Mulliken charges and spin densities: 1 2 1 O 0.000000 2.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.000000 2.000000 Electronic spatial extent (au): = 11.1487 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= -4.5915 YY= -4.5915 ZZ= -5.8123 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4069 YY= 0.4069 ZZ= -0.8139 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.0147 YYYY= -3.0147 ZZZZ= -4.6631 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.0049 XXZZ= -1.2797 YYZZ= -1.2797 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.780736995252D+02 KE= 7.481200979530D+01 Symmetry AG KE= 6.464316508397D+01 Symmetry B1G KE=-8.257272668379D-55 Symmetry B2G KE= 3.562423982027D-37 Symmetry B3G KE= 3.562423982026D-37 Symmetry AU KE= 3.613358055263D-36 Symmetry B1U KE= 4.913605638381D+00 Symmetry B2U KE= 2.627619536474D+00 Symmetry B3U KE= 2.627619536474D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -20.704927 29.223460 2 (A1G)--O -1.403511 3.098122 3 O -0.701439 2.456803 4 O -0.701439 2.627620 5 O -0.605821 2.627620 6 V 0.520433 1.185055 7 V 0.520433 1.185055 8 V 0.554828 1.325828 9 (T2G)--V 0.573214 1.617554 10 (T2G)--V 1.153056 1.497354 11 (T2G)--V 1.153056 1.497354 12 (T2G)--V 1.186255 1.497364 13 (T2G)--V 1.186255 1.497364 14 (T2G)--V 1.195891 1.497581 15 V 2.539464 5.184927 16 V 2.539464 5.184927 17 V 2.609282 5.235719 18 V 3.318090 3.740556 19 V 3.318090 3.740556 20 (A2U)--V 3.352868 3.740288 21 V 3.352868 3.740288 22 V 3.373816 3.739881 23 V 3.373816 3.739881 24 V 3.380751 3.740368 25 (A1G)--V 3.590578 9.023023 26 (EG)--V 3.958195 5.386438 27 V 3.958195 5.386438 28 V 4.019473 5.387391 29 V 4.019473 5.387391 30 (EG)--V 4.038663 5.387478 31 (T2G)--V 9.191925 10.153000 32 V 9.191925 10.153000 33 V 9.230349 10.153000 34 V 9.230349 10.153000 35 (T2G)--V 9.257711 10.152902 36 V 9.257711 10.152902 37 V 9.274095 10.152804 38 V 9.274095 10.152804 39 (T2G)--V 9.279550 10.152766 40 V 10.176886 19.886393 41 V 10.176886 19.886393 42 V 10.249236 19.864370 43 V 11.307273 13.538343 44 V 11.307273 13.538343 45 V 11.360011 13.538611 46 (A2U)--V 11.360011 13.538611 47 V 11.391742 13.539440 48 V 11.391742 13.539440 49 V 11.402315 13.540227 50 (EG)--V 12.336183 16.743366 51 (T2G)--V 12.336183 16.743366 52 (T2G)--V 12.400649 16.742500 53 (T2G)--V 12.400649 16.742500 54 (EG)--V 12.421957 16.741998 55 (A1G)--V 39.942113 98.960394 Total kinetic energy from orbitals= 8.006724886825D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 2.053354 2.053354 -4.106708 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 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 -4.1067 297.159 106.034 99.121 0.0000 0.0000 1.0000 1 O(17) Bbb 2.0534 -148.579 -53.017 -49.561 0.0000 1.0000 0.0000 Bcc 2.0534 -148.579 -53.017 -49.561 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Apr 1 13:58:13 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\O1(3)\LOOS\01-Apr-2019\0 \\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R evD.01\HF=-74.8108433\MP2=-74.9751895\MP3=-74.9889562\PUHF=-74.8108433 \PMP2-0=-74.9751895\MP4SDQ=-74.989535\CCSD=-74.9896928\CCSD(T)=-74.993 4567\RMSD=1.468e-09\PG=OH [O(O1)]\\@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 2 minutes 36.2 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 1 13:58:13 2019.