Entering Gaussian System, Link 0=g09 Input=P.inp Output=P.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-34102.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34103. 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 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 14:18:04 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 4 P 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= 31 AtmWgt= 30.9737634 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 1.1316000 AtZNuc= 15.0000000 Leave Link 101 at Fri Apr 5 14:18:05 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 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry P(4) Framework group OH[O(P)] 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 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Fri Apr 5 14:18:05 2019, MaxMem= 33554432 cpu: 0.0 (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: 10 primitive shells out of 53 were deleted. AO basis set (Overlap normalization): Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.9484000000D+05 0.2552359878D-03 0.1422000000D+05 0.1979823882D-02 0.3236000000D+04 0.1026485203D-01 0.9171000000D+03 0.4143747364D-01 0.2995000000D+03 0.1318300687D+00 0.1081000000D+03 0.3082722231D+00 0.4218000000D+02 0.4198812898D+00 0.1728000000D+02 0.2224305272D+00 0.4858000000D+01 0.1841567602D-01 Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.3236000000D+04 -0.5968380732D-04 0.9171000000D+03 -0.1893137803D-03 0.2995000000D+03 -0.3531267320D-02 0.1081000000D+03 -0.1578691497D-01 0.4218000000D+02 -0.8178538072D-01 0.1728000000D+02 -0.5315517357D-01 0.4858000000D+01 0.5091508541D+00 0.1818000000D+01 0.5935962500D+00 Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.3236000000D+04 -0.4939578343D-05 0.9171000000D+03 0.1847442598D-04 0.1081000000D+03 0.1007488212D-02 0.4218000000D+02 0.3104108700D-02 0.1728000000D+02 0.7609426376D-02 0.4858000000D+01 -0.9223370252D-01 0.1818000000D+01 -0.3856048195D+00 0.3372000000D+00 0.1196823700D+01 Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1232000000D+00 0.1000000000D+01 Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.4170000000D-01 0.1000000000D+01 Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.3705000000D+03 0.3971948121D-02 0.8733000000D+02 0.3040942277D-01 0.2759000000D+02 0.1303107929D+00 0.1000000000D+02 0.3294093415D+00 0.3825000000D+01 0.4602762565D+00 0.1494000000D+01 0.2528480381D+00 Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.8733000000D+02 0.4203417805D-03 0.2759000000D+02 -0.2170318972D-02 0.1000000000D+02 0.4277732466D-04 0.3825000000D+01 -0.4223986262D-01 0.1494000000D+01 0.9232244981D-01 0.3921000000D+00 0.9549145721D+00 Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.1186000000D+00 0.1000000000D+01 Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.3430000000D-01 0.1000000000D+01 Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.3730000000D+00 0.1000000000D+01 Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.1130000000D+00 0.1000000000D+01 There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 81 primitive gaussians, 29 cartesian basis functions 9 alpha electrons 6 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 Fri Apr 5 14:18:06 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= 27 RedAO= T EigKep= 1.40D-01 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 Leave Link 302 at Fri Apr 5 14:18:07 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 14:18:07 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 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= -340.214427695930 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) The electronic state of the initial guess is 4-A1G. Leave Link 401 at Fri Apr 5 14:18:08 2019, MaxMem= 33554432 cpu: 0.1 (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=938796. IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436 LenX= 33508436 LenY= 33507154 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= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -340.697509873612 DIIS: error= 3.80D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -340.697509873612 IErMin= 1 ErrMin= 3.80D-02 ErrMax= 3.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 2.49D-02 IDIUse=3 WtCom= 6.20D-01 WtEn= 3.80D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 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=7.99D-03 MaxDP=6.82D-02 OVMax= 4.99D-03 Cycle 2 Pass 1 IDiag 1: E= -340.701511258431 Delta-E= -0.004001384819 Rises=F Damp=T DIIS: error= 1.82D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -340.701511258431 IErMin= 2 ErrMin= 1.82D-02 ErrMax= 1.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-03 BMatP= 2.49D-02 IDIUse=3 WtCom= 8.18D-01 WtEn= 1.82D-01 Coeff-Com: -0.444D+00 0.144D+01 Coeff-En: 0.242D+00 0.758D+00 Coeff: -0.319D+00 0.132D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.62D-03 MaxDP=5.91D-02 DE=-4.00D-03 OVMax= 3.58D-03 Cycle 3 Pass 1 IDiag 1: E= -340.699123001773 Delta-E= 0.002388256658 Rises=F Damp=F DIIS: error= 1.49D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -340.701511258431 IErMin= 3 ErrMin= 1.49D-02 ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-03 BMatP= 5.62D-03 IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 Coeff-Com: -0.436D+00 0.877D+00 0.559D+00 Coeff-En: 0.000D+00 0.584D+00 0.416D+00 Coeff: -0.371D+00 0.833D+00 0.538D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.68D-03 MaxDP=4.27D-02 DE= 2.39D-03 OVMax= 1.03D-03 Cycle 4 Pass 1 IDiag 1: E= -340.708574555045 Delta-E= -0.009451553272 Rises=F Damp=F DIIS: error= 4.83D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -340.708574555045 IErMin= 4 ErrMin= 4.83D-03 ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-04 BMatP= 4.13D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02 Coeff-Com: -0.485D+00 0.973D+00 0.671D+00-0.159D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.461D+00 0.926D+00 0.639D+00-0.103D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.92D-04 MaxDP=3.61D-03 DE=-9.45D-03 OVMax= 4.01D-05 Cycle 5 Pass 1 IDiag 1: E= -340.708152639311 Delta-E= 0.000421915734 Rises=F Damp=F DIIS: error= 5.64D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -340.708574555045 IErMin= 4 ErrMin= 4.83D-03 ErrMax= 5.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-04 BMatP= 4.34D-04 IDIUse=3 WtCom= 1.17D-01 WtEn= 8.83D-01 Large coefficients: NSaved= 5 BigCof= 32.27 CofMax= 10.00 Det=-2.57D-09 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 16.55 CofMax= 10.00 Det=-9.44D-08 Inversion failed. Reducing to 3 matrices. Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.114D-01 0.667D+01-0.568D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.114D-01 0.667D+01-0.568D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.03D-03 MaxDP=2.76D-02 DE= 4.22D-04 OVMax= 2.06D-03 Cycle 6 Pass 1 IDiag 1: E= -340.709811955534 Delta-E= -0.001659316224 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 6 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -340.709811955534 IErMin= 4 ErrMin= 2.35D-04 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 4.34D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: -0.570D-02 0.123D+00-0.100D+00 0.983D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.568D-02 0.123D+00-0.998D-01 0.983D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=1.41D-03 DE=-1.66D-03 OVMax= 1.55D-04 Cycle 7 Pass 1 IDiag 1: E= -340.709814005362 Delta-E= -0.000002049828 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 7 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -340.709814005362 IErMin= 5 ErrMin= 5.24D-05 ErrMax= 5.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-08 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D-03-0.234D+00 0.204D+00-0.534D-01 0.108D+01 Coeff: 0.528D-03-0.234D+00 0.204D+00-0.534D-01 0.108D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=2.84D-04 DE=-2.05D-06 OVMax= 9.72D-05 Cycle 8 Pass 1 IDiag 1: E= -340.709814073896 Delta-E= -0.000000068533 Rises=F Damp=F DIIS: error= 6.20D-06 at cycle 8 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -340.709814073896 IErMin= 6 ErrMin= 6.20D-06 ErrMax= 6.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-10 BMatP= 3.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-04 0.247D-01-0.230D-01 0.114D-01-0.158D+00 0.115D+01 Coeff: -0.946D-04 0.247D-01-0.230D-01 0.114D-01-0.158D+00 0.115D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=4.00D-05 DE=-6.85D-08 OVMax= 1.52D-05 Cycle 9 Pass 1 IDiag 1: E= -340.709814076532 Delta-E= -0.000000002636 Rises=F Damp=F DIIS: error= 9.28D-07 at cycle 9 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -340.709814076532 IErMin= 7 ErrMin= 9.28D-07 ErrMax= 9.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 9.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-04-0.402D-03 0.654D-03-0.204D-02 0.126D-01-0.706D-01 Coeff-Com: 0.106D+01 Coeff: 0.115D-04-0.402D-03 0.654D-03-0.204D-02 0.126D-01-0.706D-01 Coeff: 0.106D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=7.11D-07 MaxDP=6.60D-06 DE=-2.64D-09 OVMax= 2.68D-07 Cycle 10 Pass 1 IDiag 1: E= -340.709814076594 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 9.85D-08 at cycle 10 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -340.709814076594 IErMin= 8 ErrMin= 9.85D-08 ErrMax= 9.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-13 BMatP= 2.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-06-0.116D-03 0.820D-04 0.919D-04-0.898D-04-0.609D-02 Coeff-Com: -0.323D-01 0.104D+01 Coeff: -0.372D-06-0.116D-03 0.820D-04 0.919D-04-0.898D-04-0.609D-02 Coeff: -0.323D-01 0.104D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=6.27D-08 MaxDP=5.62D-07 DE=-6.18D-11 OVMax= 1.43D-07 Cycle 11 Pass 1 IDiag 1: E= -340.709814076594 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.42D-09 at cycle 11 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -340.709814076594 IErMin= 9 ErrMin= 2.42D-09 ErrMax= 2.42D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-16 BMatP= 2.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-08 0.168D-05-0.962D-06-0.124D-05 0.215D-05 0.100D-03 Coeff-Com: -0.227D-04-0.845D-02 0.101D+01 Coeff: 0.443D-08 0.168D-05-0.962D-06-0.124D-05 0.215D-05 0.100D-03 Coeff: -0.227D-04-0.845D-02 0.101D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.46D-09 MaxDP=1.32D-08 DE=-1.71D-13 OVMax= 1.83D-09 SCF Done: E(ROHF) = -340.709814077 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 = 0.000000000000E+00 KE= 3.406860843493D+02 PE=-8.121406872859D+02 EE= 1.307447888600D+02 Annihilation of the first spin contaminant: S**2 before annihilation 3.7500, after 3.7500 Leave Link 502 at Fri Apr 5 14:18:09 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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 = 1.5000 = 3.7500 S= 1.5000 ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 6.16D-06 Largest core mixing into a valence orbital is 4.90D-06 Largest valence mixing into a core orbital is 6.96D-06 Largest core mixing into a valence orbital is 5.56D-06 Range of M.O.s used for correlation: 2 27 NBasis= 27 NAE= 9 NBE= 6 NFC= 1 NFV= 0 NROrb= 26 NOA= 8 NOB= 5 NVA= 18 NVB= 21 Singles contribution to E2= -0.1032590294D-03 Leave Link 801 at Fri Apr 5 14:18:10 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 8 LenV= 33364619 LASXX= 6850 LTotXX= 6850 LenRXX= 6850 LTotAB= 8748 MaxLAS= 90480 LenRXY= 90480 NonZer= 99216 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 818226 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 8. (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= 5 LenV= 33364619 LASXX= 4852 LTotXX= 4852 LenRXX= 56550 LTotAB= 2865 MaxLAS= 56550 LenRXY= 2865 NonZer= 62010 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 780311 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (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 = 0.1067576724D-01 E2= -0.1970098229D-01 alpha-beta T2 = 0.2795022977D-01 E2= -0.5252720145D-01 beta-beta T2 = 0.1217323484D-03 E2= -0.1233543270D-02 ANorm= 0.1019250505D+01 E2 = -0.7356498603D-01 EUMP2 = -0.34078337906263D+03 (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 E(PUHF)= -0.34070981408D+03 E(PMP2)= -0.34078337906D+03 Leave Link 804 at Fri Apr 5 14:18:10 2019, MaxMem= 33554432 cpu: 0.3 (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=896928. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 378 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= 118 NAB= 40 NAA= 28 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 118 NAB= 40 NAA= 28 NBB= 10. MP4(R+Q)= 0.17766032D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.7142934D-02 conv= 1.00D-05. RLE energy= -0.0716175810 E3= -0.15769539D-01 EROMP3= -0.34079914860D+03 E4(SDQ)= -0.24362357D-02 ROMP4(SDQ)= -0.34080158484D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.71564601E-01 E(Corr)= -340.78137868 NORM(A)= 0.10180917D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 118 NAB= 40 NAA= 28 NBB= 10. Norm of the A-vectors is 1.3886056D-01 conv= 1.00D-05. RLE energy= -0.0737157287 DE(Corr)= -0.86959859E-01 E(CORR)= -340.79677394 Delta=-1.54D-02 NORM(A)= 0.10192833D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 118 NAB= 40 NAA= 28 NBB= 10. Norm of the A-vectors is 1.2397992D-01 conv= 1.00D-05. RLE energy= -0.0925189921 DE(Corr)= -0.87419067E-01 E(CORR)= -340.79723314 Delta=-4.59D-04 NORM(A)= 0.10321774D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 118 NAB= 40 NAA= 28 NBB= 10. Norm of the A-vectors is 9.9030568D-03 conv= 1.00D-05. RLE energy= -0.0897724563 DE(Corr)= -0.91534150E-01 E(CORR)= -340.80134823 Delta=-4.12D-03 NORM(A)= 0.10301716D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 118 NAB= 40 NAA= 28 NBB= 10. Norm of the A-vectors is 1.1141283D-02 conv= 1.00D-05. RLE energy= -0.0903467395 DE(Corr)= -0.91019555E-01 E(CORR)= -340.80083363 Delta= 5.15D-04 NORM(A)= 0.10306294D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 118 NAB= 40 NAA= 28 NBB= 10. Norm of the A-vectors is 7.2956619D-03 conv= 1.00D-05. RLE energy= -0.0913686720 DE(Corr)= -0.91144846E-01 E(CORR)= -340.80095892 Delta=-1.25D-04 NORM(A)= 0.10314293D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 118 NAB= 40 NAA= 28 NBB= 10. Norm of the A-vectors is 9.1964154D-05 conv= 1.00D-05. RLE energy= -0.0913572469 DE(Corr)= -0.91363188E-01 E(CORR)= -340.80117726 Delta=-2.18D-04 NORM(A)= 0.10314185D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 118 NAB= 40 NAA= 28 NBB= 10. Norm of the A-vectors is 4.0555118D-05 conv= 1.00D-05. RLE energy= -0.0913614558 DE(Corr)= -0.91360377E-01 E(CORR)= -340.80117445 Delta= 2.81D-06 NORM(A)= 0.10314221D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 118 NAB= 40 NAA= 28 NBB= 10. Norm of the A-vectors is 8.0478893D-06 conv= 1.00D-05. RLE energy= -0.0913614338 DE(Corr)= -0.91361399E-01 E(CORR)= -340.80117548 Delta=-1.02D-06 NORM(A)= 0.10314222D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 118 NAB= 40 NAA= 28 NBB= 10. Norm of the A-vectors is 1.4815349D-06 conv= 1.00D-05. RLE energy= -0.0913614034 DE(Corr)= -0.91361409E-01 E(CORR)= -340.80117549 Delta=-1.03D-08 NORM(A)= 0.10314221D+01 CI/CC converged in 10 iterations to DelEn=-1.03D-08 Conv= 1.00D-07 ErrA1= 1.48D-06 Conv= 1.00D-05 Largest amplitude= 4.33D-02 Time for triples= 13.97 seconds. T4(CCSD)= -0.17359085D-02 T5(CCSD)= 0.34024510D-05 CCSD(T)= -0.34080290799D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 14:22:08 2019, MaxMem= 33554432 cpu: 18.5 (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) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (EG) (T2G) (T2G) The electronic state is 4-A1G. Alpha occ. eigenvalues -- -79.98228 -7.52404 -5.42228 -5.42228 -5.42228 Alpha occ. eigenvalues -- -0.83638 -0.39207 -0.39207 -0.39207 Alpha virt. eigenvalues -- 0.08812 0.10104 0.10104 0.10104 0.25807 Alpha virt. eigenvalues -- 0.25807 0.25807 0.25807 0.25807 0.67697 Alpha virt. eigenvalues -- 0.67697 0.67697 0.70407 0.85291 0.85291 Alpha virt. eigenvalues -- 0.85291 0.85291 0.85291 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -79.98228 -7.52404 -5.42228 -5.42228 -5.42228 1 1 P 1S 1.00108 -0.27027 0.00000 0.00000 0.00000 2 2S -0.00388 1.03469 0.00000 0.00000 0.00000 3 3S 0.00075 0.03336 0.00000 0.00000 0.00000 4 4S -0.00058 -0.01625 0.00000 0.00000 0.00000 5 5S 0.00018 0.00460 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99445 7 6PY 0.00000 0.00000 0.99445 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.99445 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.01794 10 7PY 0.00000 0.00000 0.01794 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.01794 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00276 13 8PY 0.00000 0.00000 -0.00276 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 -0.00276 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00084 16 9PY 0.00000 0.00000 0.00084 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00084 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V Eigenvalues -- -0.83638 -0.39207 -0.39207 -0.39207 0.08812 1 1 P 1S 0.07446 0.00000 0.00000 0.00000 -0.01831 2 2S -0.28583 0.00000 0.00000 0.00000 0.14372 3 3S 0.52845 0.00000 0.00000 0.00000 -0.00799 4 4S 0.53511 0.00000 0.00000 0.00000 -1.26857 5 5S 0.01291 0.00000 0.00000 0.00000 1.70883 6 6PX 0.00000 0.00000 -0.24162 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 -0.24162 0.00000 8 6PZ 0.00000 -0.24162 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.56705 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.56705 0.00000 11 7PZ 0.00000 0.56705 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.54772 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.54772 0.00000 14 8PZ 0.00000 0.54772 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.03317 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.03317 0.00000 17 9PZ 0.00000 0.03317 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V Eigenvalues -- 0.10104 0.10104 0.10104 0.25807 0.25807 1 1 P 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 0.00000 0.06303 0.00000 0.00000 0.00000 7 6PY 0.06303 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.06303 0.00000 0.00000 9 7PX 0.00000 -0.10908 0.00000 0.00000 0.00000 10 7PY -0.10908 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 -0.10908 0.00000 0.00000 12 8PX 0.00000 -0.57584 0.00000 0.00000 0.00000 13 8PY -0.57584 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 -0.57584 0.00000 0.00000 15 9PX 0.00000 1.24423 0.00000 0.00000 0.00000 16 9PY 1.24423 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 1.24423 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.08593 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 -0.00021 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.08593 23 11D 0 0.00000 0.00000 0.00000 0.94980 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 -0.00233 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.94981 16 17 18 19 20 (T2G)--V (T2G)--V (EG)--V (T1U)--V (T1U)--V Eigenvalues -- 0.25807 0.25807 0.25807 0.67697 0.67697 1 1 P 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 0.00000 0.00000 0.00000 0.30476 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.30476 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 -1.35069 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 -1.35069 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 1.58337 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 1.58337 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 -0.58675 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.58675 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00021 0.00000 0.00000 19 10D+1 0.00000 0.08593 0.00000 0.00000 0.00000 20 10D-1 0.08593 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.08593 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00233 0.00000 0.00000 24 11D+1 0.00000 0.94981 0.00000 0.00000 0.00000 25 11D-1 0.94981 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.94980 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V (A1G)--V (EG)--V (T2G)--V (EG)--V Eigenvalues -- 0.67697 0.70407 0.85291 0.85291 0.85291 1 1 P 1S 0.00000 -0.11194 0.00000 0.00000 0.00000 2 2S 0.00000 -0.31583 0.00000 0.00000 0.00000 3 3S 0.00000 -2.29509 0.00000 0.00000 0.00000 4 4S 0.00000 3.27538 0.00000 0.00000 0.00000 5 5S 0.00000 -1.25155 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.30476 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ -1.35069 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 1.58337 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ -0.58675 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 1.19689 0.00000 0.06017 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 1.19840 0.00000 21 10D+2 0.00000 0.00000 -0.06017 0.00000 1.19689 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 -0.73488 0.00000 -0.03695 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 -0.73581 0.00000 26 11D+2 0.00000 0.00000 0.03695 0.00000 -0.73488 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 (T2G)--V (T2G)--V Eigenvalues -- 0.85291 0.85291 1 1 P 1S 0.00000 0.00000 2 2S 0.00000 0.00000 3 3S 0.00000 0.00000 4 4S 0.00000 0.00000 5 5S 0.00000 0.00000 6 6PX 0.00000 0.00000 7 6PY 0.00000 0.00000 8 6PZ 0.00000 0.00000 9 7PX 0.00000 0.00000 10 7PY 0.00000 0.00000 11 7PZ 0.00000 0.00000 12 8PX 0.00000 0.00000 13 8PY 0.00000 0.00000 14 8PZ 0.00000 0.00000 15 9PX 0.00000 0.00000 16 9PY 0.00000 0.00000 17 9PZ 0.00000 0.00000 18 10D 0 0.00000 0.00000 19 10D+1 0.00000 1.19840 20 10D-1 0.00000 0.00000 21 10D+2 0.00000 0.00000 22 10D-2 1.19840 0.00000 23 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0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 1.04730 7 6PY 0.00000 1.04730 8 6PZ 0.00000 0.00000 1.04730 9 7PX -0.11917 0.00000 0.00000 0.32187 10 7PY 0.00000 -0.11917 0.00000 0.00000 0.32187 11 7PZ 0.00000 0.00000 -0.11917 0.00000 0.00000 12 8PX -0.13509 0.00000 0.00000 0.31054 0.00000 13 8PY 0.00000 -0.13509 0.00000 0.00000 0.31054 14 8PZ 0.00000 0.00000 -0.13509 0.00000 0.00000 15 9PX -0.00718 0.00000 0.00000 0.01883 0.00000 16 9PY 0.00000 -0.00718 0.00000 0.00000 0.01883 17 9PZ 0.00000 0.00000 -0.00718 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 0.98893 7 6PY 0.00000 0.98893 8 6PZ 0.00000 0.00000 0.98893 9 7PX 0.01784 0.00000 0.00000 0.00032 10 7PY 0.00000 0.01784 0.00000 0.00000 0.00032 11 7PZ 0.00000 0.00000 0.01784 0.00000 0.00000 12 8PX -0.00275 0.00000 0.00000 -0.00005 0.00000 13 8PY 0.00000 -0.00275 0.00000 0.00000 -0.00005 14 8PZ 0.00000 0.00000 -0.00275 0.00000 0.00000 15 9PX 0.00083 0.00000 0.00000 0.00002 0.00000 16 9PY 0.00000 0.00083 0.00000 0.00000 0.00002 17 9PZ 0.00000 0.00000 0.00083 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 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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 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 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 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 P 1S 2.16148 2 2S -0.16252 2.30457 3 3S -0.00238 -0.04131 0.56075 4 4S 0.00349 -0.09622 0.48009 0.57321 5 5S 0.00000 0.00028 0.00730 0.01107 0.00038 6 6PX 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 2.03623 7 6PY 0.00000 2.03623 8 6PZ 0.00000 0.00000 2.03623 9 7PX -0.03197 0.00000 0.00000 0.32219 10 7PY 0.00000 -0.03197 0.00000 0.00000 0.32219 11 7PZ 0.00000 0.00000 -0.03197 0.00000 0.00000 12 8PX -0.01228 0.00000 0.00000 0.19907 0.00000 13 8PY 0.00000 -0.01228 0.00000 0.00000 0.19907 14 8PZ 0.00000 0.00000 -0.01228 0.00000 0.00000 15 9PX -0.00013 0.00000 0.00000 0.00400 0.00000 16 9PY 0.00000 -0.00013 0.00000 0.00000 0.00400 17 9PZ 0.00000 0.00000 -0.00013 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.32219 12 8PX 0.00000 0.30002 13 8PY 0.00000 0.00000 0.30002 14 8PZ 0.19907 0.00000 0.00000 0.30002 15 9PX 0.00000 0.01155 0.00000 0.00000 0.00110 16 9PY 0.00000 0.00000 0.01155 0.00000 0.00000 17 9PZ 0.00400 0.00000 0.00000 0.01155 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00110 17 9PZ 0.00000 0.00110 18 10D 0 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 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 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 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 P 1S 2.00007 1.00003 1.00003 0.00000 2 2S 2.00481 1.00240 1.00240 0.00000 3 3S 1.00445 0.50223 0.50223 0.00000 4 4S 0.97164 0.48582 0.48582 0.00000 5 5S 0.01903 0.00952 0.00952 0.00000 6 6PX 1.99185 0.99752 0.99433 0.00319 7 6PY 1.99185 0.99752 0.99433 0.00319 8 6PZ 1.99185 0.99752 0.99433 0.00319 9 7PX 0.49329 0.48736 0.00592 0.48144 10 7PY 0.49329 0.48736 0.00592 0.48144 11 7PZ 0.49329 0.48736 0.00592 0.48144 12 8PX 0.49835 0.49862 -0.00027 0.49889 13 8PY 0.49835 0.49862 -0.00027 0.49889 14 8PZ 0.49835 0.49862 -0.00027 0.49889 15 9PX 0.01651 0.01649 0.00002 0.01648 16 9PY 0.01651 0.01649 0.00002 0.01648 17 9PZ 0.01651 0.01649 0.00002 0.01648 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 Condensed to atoms (all electrons): 1 1 P 15.000000 Atomic-Atomic Spin Densities. 1 1 P 3.000000 Mulliken charges and spin densities: 1 2 1 P 0.000000 3.000000 Sum of Mulliken charges = 0.00000 3.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 P 0.000000 3.000000 Electronic spatial extent (au): = 30.4135 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= -13.6357 YY= -13.6357 ZZ= -13.6357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -21.9289 YYYY= -21.9289 ZZZZ= -21.9289 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.3096 XXZZ= -7.3096 YYZZ= -7.3096 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-8.121406872081D+02 KE= 3.406860843493D+02 Symmetry AG KE= 2.479510859914D+02 Symmetry B1G KE= 1.831867864115D-61 Symmetry B2G KE= 1.385447798732D-61 Symmetry B3G KE= 2.223664941262D-61 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.091166611931D+01 Symmetry B2U KE= 3.091166611931D+01 Symmetry B3U KE= 3.091166611931D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -79.982284 106.216470 2 (A1G)--O -7.524038 15.871177 3 (T1U)--O -5.422282 14.774447 4 (T1U)--O -5.422282 14.774447 5 (T1U)--O -5.422282 14.774447 6 (A1G)--O -0.836376 1.887896 7 (T1U)--O -0.392070 1.362772 8 (T1U)--O -0.392070 1.362772 9 (T1U)--O -0.392070 1.362772 10 (A1G)--V 0.088124 0.291295 11 (T1U)--V 0.101043 0.200958 12 (T1U)--V 0.101043 0.200958 13 (T1U)--V 0.101043 0.200958 14 (EG)--V 0.258071 0.421364 15 (T2G)--V 0.258071 0.421364 16 (T2G)--V 0.258071 0.421364 17 (T2G)--V 0.258071 0.421364 18 (EG)--V 0.258071 0.421364 19 (T1U)--V 0.676972 2.426264 20 (T1U)--V 0.676972 2.426264 21 (T1U)--V 0.676972 2.426264 22 (A1G)--V 0.704072 2.354133 23 (EG)--V 0.852914 1.495570 24 (T2G)--V 0.852914 1.495570 25 (EG)--V 0.852914 1.495570 26 (T2G)--V 0.852914 1.495570 27 (T2G)--V 0.852914 1.495570 Total kinetic energy from orbitals= 3.447743998976D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 P(31) 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 -------------------------------------------------------- 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 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 1 P(31) Bbb 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 14:22:09 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\P1(4)\LOOS\05-Apr-2 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri nt\\G2\\0,4\P\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-340.7098141\MP 2=-340.7833791\MP3=-340.7991486\PUHF=-340.7098141\PMP2-0=-340.7833791\ MP4SDQ=-340.8015848\CCSD=-340.8011755\CCSD(T)=-340.802908\RMSD=1.465e- 09\PG=OH [O(P1)]\\@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 20.2 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 14:22:09 2019.