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/41712/Gau-1696.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1697. 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 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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 Wed Mar 27 11:19:38 2019, MaxMem= 0 cpu: 0.1 (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 Wed Mar 27 11:19:38 2019, MaxMem= 33554432 cpu: 0.2 (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 Wed Mar 27 11:19:38 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 10 primitive shells out of 50 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 P 6 bf 5 - 7 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 6 P 6 bf 8 - 10 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 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.1186000000D+00 0.1000000000D+01 Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.3730000000D+00 0.1000000000D+01 There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 6 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 18 basis functions, 71 primitive gaussians, 19 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 Wed Mar 27 11:19:38 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= 18 RedAO= T EigKep= 3.99D-01 NBF= 6 1 1 1 0 3 3 3 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 Leave Link 302 at Wed Mar 27 11:19:39 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 11:19:39 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 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= -340.208137006352 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) (EG) (EG) (T2G) (T2G) (T2G) The electronic state of the initial guess is 4-A1G. Leave Link 401 at Wed Mar 27 11:19:39 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=876837. IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 LenX= 33527168 LenY= 33526286 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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -340.701547148691 DIIS: error= 4.77D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -340.701547148691 IErMin= 1 ErrMin= 4.77D-02 ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02 IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.606 Goal= None Shift= 0.000 GapD= 0.606 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.01D-03 MaxDP=3.17D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -340.708877670215 Delta-E= -0.007330521525 Rises=F Damp=F DIIS: error= 3.34D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -340.708877670215 IErMin= 2 ErrMin= 3.34D-03 ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 2.12D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02 Coeff-Com: 0.215D-01 0.978D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.208D-01 0.979D+00 Gap= 0.609 Goal= None Shift= 0.000 RMSDP=1.28D-03 MaxDP=1.24D-02 DE=-7.33D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -340.709007886145 Delta-E= -0.000130215929 Rises=F Damp=F DIIS: error= 5.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -340.709007886145 IErMin= 3 ErrMin= 5.27D-04 ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-06 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 Coeff-Com: -0.575D-02 0.125D+00 0.880D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.572D-02 0.125D+00 0.881D+00 Gap= 0.610 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=2.08D-03 DE=-1.30D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -340.709013836222 Delta-E= -0.000005950077 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -340.709013836222 IErMin= 4 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 5.40D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.756D-03-0.369D-01-0.154D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.755D-03-0.368D-01-0.154D+00 0.119D+01 Gap= 0.610 Goal= None Shift= 0.000 RMSDP=4.69D-05 MaxDP=5.57D-04 DE=-5.95D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -340.709013983644 Delta-E= -0.000000147422 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -340.709013983644 IErMin= 5 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 6.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01 Coeff: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01 Gap= 0.610 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.34D-05 DE=-1.47D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -340.709013983764 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -340.709013983764 IErMin= 6 ErrMin= 2.62D-08 ErrMax= 2.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-15 BMatP= 8.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01 Coeff: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01 Gap= 0.610 Goal= None Shift= 0.000 RMSDP=6.70D-09 MaxDP=7.96D-08 DE=-1.20D-10 OVMax= 0.00D+00 SCF Done: E(ROHF) = -340.709013984 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 = 0.000000000000E+00 KE= 3.407085665742D+02 PE=-8.122314714796D+02 EE= 1.308138909217D+02 Annihilation of the first spin contaminant: S**2 before annihilation 3.7500, after 3.7500 Leave Link 502 at Wed Mar 27 11:19:40 2019, MaxMem= 33554432 cpu: 0.3 (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= 1.19D-01 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 3.26D-04 Largest core mixing into a valence orbital is 1.90D-04 Largest valence mixing into a core orbital is 4.12D-04 Largest core mixing into a valence orbital is 2.76D-04 Range of M.O.s used for correlation: 6 18 NBasis= 18 NAE= 9 NBE= 6 NFC= 5 NFV= 0 NROrb= 13 NOA= 4 NOB= 1 NVA= 9 NVB= 12 Singles contribution to E2= -0.1481005852D-04 Leave Link 801 at Wed Mar 27 11:19:40 2019, MaxMem= 33554432 cpu: 0.3 (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= 33375037 LASXX= 405 LTotXX= 405 LenRXX= 405 LTotAB= 598 MaxLAS= 9880 LenRXY= 9880 NonZer= 11128 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 731181 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= 1 LenV= 33375037 LASXX= 126 LTotXX= 126 LenRXX= 2470 LTotAB= 93 MaxLAS= 2470 LenRXY= 93 NonZer= 2782 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 723459 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 1. (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 = 0.8502502051D-02 E2= -0.1728405437D-01 alpha-beta T2 = 0.2491737658D-01 E2= -0.4620229456D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1016578712D+01 E2 = -0.6350115899D-01 EUMP2 = -0.34077251514276D+03 (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 E(PUHF)= -0.34070901398D+03 E(PMP2)= -0.34077251514D+03 Leave Link 804 at Wed Mar 27 11:19:40 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 5 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=838500. 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= 171 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= 14 NAB= 4 NAA= 6 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. MP4(R+Q)= 0.17009787D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.2421974D-02 conv= 1.00D-05. RLE energy= -0.0619253848 E3= -0.15393964D-01 EROMP3= -0.34078790911D+03 E4(SDQ)= -0.26089260D-02 ROMP4(SDQ)= -0.34079051803D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.61885272E-01 E(Corr)= -340.77089926 NORM(A)= 0.10157425D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.1959556D-01 conv= 1.00D-05. RLE energy= -0.0637746215 DE(Corr)= -0.76953870E-01 E(CORR)= -340.78596785 Delta=-1.51D-02 NORM(A)= 0.10167034D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.0814737D-01 conv= 1.00D-05. RLE energy= -0.0722397834 DE(Corr)= -0.77361927E-01 E(CORR)= -340.78637591 Delta=-4.08D-04 NORM(A)= 0.10216039D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 5.6251114D-02 conv= 1.00D-05. RLE energy= -0.0788560523 DE(Corr)= -0.79307688E-01 E(CORR)= -340.78832167 Delta=-1.95D-03 NORM(A)= 0.10259600D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.5282556D-02 conv= 1.00D-05. RLE energy= -0.0836791482 DE(Corr)= -0.80769495E-01 E(CORR)= -340.78978348 Delta=-1.46D-03 NORM(A)= 0.10294159D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.4873634D-02 conv= 1.00D-05. RLE energy= -0.0812637984 DE(Corr)= -0.81808811E-01 E(CORR)= -340.79082279 Delta=-1.04D-03 NORM(A)= 0.10276516D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 2.1087677D-04 conv= 1.00D-05. RLE energy= -0.0812938894 DE(Corr)= -0.81290334E-01 E(CORR)= -340.79030432 Delta= 5.18D-04 NORM(A)= 0.10276749D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 2.7975688D-05 conv= 1.00D-05. RLE energy= -0.0812976888 DE(Corr)= -0.81297427E-01 E(CORR)= -340.79031141 Delta=-7.09D-06 NORM(A)= 0.10276778D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 4.8628311D-06 conv= 1.00D-05. RLE energy= -0.0812983835 DE(Corr)= -0.81298261E-01 E(CORR)= -340.79031224 Delta=-8.33D-07 NORM(A)= 0.10276783D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 4.8505221D-07 conv= 1.00D-05. RLE energy= -0.0812984490 DE(Corr)= -0.81298428E-01 E(CORR)= -340.79031241 Delta=-1.67D-07 NORM(A)= 0.10276784D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 7.6269661D-08 conv= 1.00D-05. RLE energy= -0.0812984396 DE(Corr)= -0.81298442E-01 E(CORR)= -340.79031243 Delta=-1.43D-08 NORM(A)= 0.10276784D+01 CI/CC converged in 11 iterations to DelEn=-1.43D-08 Conv= 1.00D-07 ErrA1= 7.63D-08 Conv= 1.00D-05 Largest amplitude= 6.42D-02 Time for triples= 1.36 seconds. T4(CCSD)= -0.10173483D-02 T5(CCSD)= 0.47426830D-05 CCSD(T)= -0.34079132503D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 11:19:50 2019, MaxMem= 33554432 cpu: 5.4 (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) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) The electronic state is 4-A1G. Alpha occ. eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692 Alpha occ. eigenvalues -- -0.83348 -0.38954 -0.38954 -0.38954 Alpha virt. eigenvalues -- 0.48439 0.56854 0.56854 0.56854 0.61240 Alpha virt. eigenvalues -- 0.61240 0.61240 0.61240 0.61240 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692 1 1 P 1S 1.00107 -0.27037 0.00000 0.00000 0.00000 2 2S -0.00391 1.03404 0.00000 0.00000 0.00000 3 3S 0.00063 0.03055 0.00000 0.00000 0.00000 4 4S -0.00032 -0.00997 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.99449 0.00000 6 5PY 0.00000 0.00000 0.99449 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99449 8 6PX 0.00000 0.00000 0.00000 0.01768 0.00000 9 6PY 0.00000 0.00000 0.01768 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01768 11 7PX 0.00000 0.00000 0.00000 -0.00207 0.00000 12 7PY 0.00000 0.00000 -0.00207 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-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 -- -0.83348 -0.38954 -0.38954 -0.38954 0.48439 1 1 P 1S 0.07422 0.00000 0.00000 0.00000 -0.10110 2 2S -0.28754 0.00000 0.00000 0.00000 -0.17002 3 3S 0.52160 0.00000 0.00000 0.00000 -1.85593 4 4S 0.55172 0.00000 0.00000 0.00000 1.89330 5 5PX 0.00000 0.00000 -0.24165 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.24165 0.00000 7 5PZ 0.00000 -0.24165 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.56319 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.56319 0.00000 10 6PZ 0.00000 0.56319 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.56907 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.56907 0.00000 13 7PZ 0.00000 0.56907 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (T2G)--V (T2G)--V Eigenvalues -- 0.56854 0.56854 0.56854 0.61240 0.61240 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 5PX -0.30107 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.30107 0.00000 0.00000 7 5PZ 0.00000 -0.30107 0.00000 0.00000 0.00000 8 6PX 1.26473 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 1.26473 0.00000 0.00000 10 6PZ 0.00000 1.26473 0.00000 0.00000 0.00000 11 7PX -1.19004 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -1.19004 0.00000 0.00000 13 7PZ 0.00000 -1.19004 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 1.00000 0.00000 16 17 18 (T2G)--V (EG)--V (EG)--V Eigenvalues -- 0.61240 0.61240 0.61240 1 1 P 1S 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 -0.15983 0.98715 15 8D+1 0.00000 0.00000 0.00000 16 8D-1 1.00000 0.00000 0.00000 17 8D+2 0.00000 0.98715 0.15983 18 8D-2 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 P 1S 1.08075 2 2S -0.30483 1.15194 3 3S 0.03108 -0.11839 0.27300 4 4S 0.04332 -0.16894 0.28747 0.30449 5 5PX 0.00000 0.00000 0.00000 0.00000 1.04740 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.11852 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13958 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 1.04740 7 5PZ 0.00000 1.04740 8 6PX 0.00000 0.00000 0.31750 9 6PY -0.11852 0.00000 0.00000 0.31750 10 6PZ 0.00000 -0.11852 0.00000 0.00000 0.31750 11 7PX 0.00000 0.00000 0.32046 0.00000 0.00000 12 7PY -0.13958 0.00000 0.00000 0.32046 0.00000 13 7PZ 0.00000 -0.13958 0.00000 0.00000 0.32046 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.32384 12 7PY 0.00000 0.32384 13 7PZ 0.00000 0.00000 0.32384 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 P 1S 1.08075 2 2S -0.30483 1.15194 3 3S 0.03108 -0.11839 0.27300 4 4S 0.04332 -0.16894 0.28747 0.30449 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98900 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01758 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00206 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.98900 7 5PZ 0.00000 0.98900 8 6PX 0.00000 0.00000 0.00031 9 6PY 0.01758 0.00000 0.00000 0.00031 10 6PZ 0.00000 0.01758 0.00000 0.00000 0.00031 11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000 12 7PY -0.00206 0.00000 0.00000 -0.00004 0.00000 13 7PZ 0.00000 -0.00206 0.00000 0.00000 -0.00004 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 P 1S 2.16151 2 2S -0.16253 2.30387 3 3S -0.00238 -0.04197 0.54600 4 4S 0.00346 -0.09576 0.48899 0.60898 5 5PX 0.00000 0.00000 0.00000 0.00000 2.03640 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03185 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01262 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 2.03640 7 5PZ 0.00000 2.03640 8 6PX 0.00000 0.00000 0.31781 9 6PY -0.03185 0.00000 0.00000 0.31781 10 6PZ 0.00000 -0.03185 0.00000 0.00000 0.31781 11 7PX 0.00000 0.00000 0.20544 0.00000 0.00000 12 7PY -0.01262 0.00000 0.00000 0.20544 0.00000 13 7PZ 0.00000 -0.01262 0.00000 0.00000 0.20544 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.32384 12 7PY 0.00000 0.32384 13 7PZ 0.00000 0.00000 0.32384 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 P 1S 2.00006 1.00003 1.00003 0.00000 2 2S 2.00362 1.00181 1.00181 0.00000 3 3S 0.99065 0.49532 0.49532 0.00000 4 4S 1.00567 0.50284 0.50284 0.00000 5 5PX 1.99194 0.99757 0.99437 0.00320 6 5PY 1.99194 0.99757 0.99437 0.00320 7 5PZ 1.99194 0.99757 0.99437 0.00320 8 6PX 0.49140 0.48557 0.00584 0.47973 9 6PY 0.49140 0.48557 0.00584 0.47973 10 6PZ 0.49140 0.48557 0.00584 0.47973 11 7PX 0.51666 0.51686 -0.00020 0.51707 12 7PY 0.51666 0.51686 -0.00020 0.51707 13 7PZ 0.51666 0.51686 -0.00020 0.51707 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-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): = 29.8862 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= -13.3993 YY= -13.3993 ZZ= -13.3993 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= -20.2492 YYYY= -20.2492 ZZZZ= -20.2492 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.7497 XXZZ= -6.7497 YYZZ= -6.7497 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-8.122314721916D+02 KE= 3.407085665742D+02 Symmetry AG KE= 2.479541272420D+02 Symmetry B1G KE= 4.584374935763D-61 Symmetry B2G KE= 3.746237604844D-61 Symmetry B3G KE= 5.809773492168D-61 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.091814644406D+01 Symmetry B2U KE= 3.091814644406D+01 Symmetry B3U KE= 3.091814644406D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -79.976378 106.215874 2 (A1G)--O -7.518720 15.876918 3 (T1U)--O -5.416915 14.775476 4 (T1U)--O -5.416915 14.775476 5 (T1U)--O -5.416915 14.775476 6 (A1G)--O -0.833481 1.884271 7 (T1U)--O -0.389536 1.367194 8 (T1U)--O -0.389536 1.367194 9 (T1U)--O -0.389536 1.367194 10 (A1G)--V 0.484390 2.144541 11 (T1U)--V 0.568545 2.294804 12 (T1U)--V 0.568545 2.294804 13 (T1U)--V 0.568545 2.294804 14 (T2G)--V 0.612397 1.305500 15 (T2G)--V 0.612397 1.305500 16 (T2G)--V 0.612397 1.305500 17 (EG)--V 0.612397 1.305500 18 (EG)--V 0.612397 1.305500 Total kinetic energy from orbitals= 3.448101473174D+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 1.0000 0.0000 0.0000 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 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 Wed Mar 27 11:19:50 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\P1(4)\LOOS\27-Mar-2019\0 \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,4\P\\Version=ES64L-G09R evD.01\State=4-A1G\HF=-340.709014\MP2=-340.7725151\MP3=-340.7879091\PU HF=-340.709014\PMP2-0=-340.7725151\MP4SDQ=-340.790518\CCSD=-340.790312 4\CCSD(T)=-340.791325\RMSD=6.704e-09\PG=OH [O(P1)]\\@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 11:19:50 2019.