Entering Gaussian System, Link 0=g09 Input=H2O.inp Output=H2O.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-125354.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 125355. 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 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 OH H 1 OH 2 HOH Variables: OH 0.9621 HOH 103.71685 NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.962102 3 1 0 0.934663 0.000000 -0.228137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.962102 0.000000 3 H 0.962102 1.513362 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.118840 2 1 0 0.000000 0.756681 -0.475361 3 1 0 0.000000 -0.756681 -0.475361 --------------------------------------------------------------------- Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917 Leave Link 202 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 52 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.224575418368 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.224575418368 0.1752000000D+01 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.224575418368 0.2384000000D+00 0.1000000000D+01 Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.224575418368 0.7376000000D-01 0.1000000000D+01 Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.224575418368 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.224575418368 0.7156000000D+00 0.1000000000D+01 Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.224575418368 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.224575418368 0.5974000000D-01 0.1000000000D+01 Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.224575418368 0.2314000000D+01 0.1000000000D+01 Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.224575418368 0.6450000000D+00 0.1000000000D+01 Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.224575418368 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.224575418368 0.1428000000D+01 0.1000000000D+01 Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.224575418368 0.5000000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.429920183864 -0.898301673472 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 1.429920183864 -0.898301673472 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.429920183864 -0.898301673472 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.429920183864 -0.898301673472 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.429920183864 -0.898301673472 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.429920183864 -0.898301673472 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.429920183864 -0.898301673472 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.429920183864 -0.898301673472 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.429920183864 -0.898301673472 0.2470000000D+00 0.1000000000D+01 Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.429920183864 -0.898301673472 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 25 S 1 bf 71 - 71 0.000000000000 -1.429920183864 -0.898301673472 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.429920183864 -0.898301673472 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.429920183864 -0.898301673472 0.2526000000D-01 0.1000000000D+01 Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.429920183864 -0.898301673472 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.429920183864 -0.898301673472 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.429920183864 -0.898301673472 0.1020000000D+00 0.1000000000D+01 Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.429920183864 -0.898301673472 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.429920183864 -0.898301673472 0.2470000000D+00 0.1000000000D+01 There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 92 basis functions, 126 primitive gaussians, 105 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1500165173 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 05:59:00 2019, MaxMem= 13421772800 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 92 RedAO= T EigKep= 4.78D-04 NBF= 35 12 18 27 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 18 27 Leave Link 302 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -76.1531072421015 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 4.9 (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=11550618. IVT= 55105 IEndB= 55105 NGot= 13421772800 MDV= 13417043456 LenX= 13417043456 LenY= 13417031990 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -75.9711663033192 DIIS: error= 5.57D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.9711663033192 IErMin= 1 ErrMin= 5.57D-02 ErrMax= 5.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-01 BMatP= 2.03D-01 IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.452 Goal= None Shift= 0.000 GapD= 0.452 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.15D-03 MaxDP=4.86D-02 OVMax= 1.24D-01 Cycle 2 Pass 1 IDiag 1: E= -76.0230554321362 Delta-E= -0.051889128817 Rises=F Damp=F DIIS: error= 3.81D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.0230554321362 IErMin= 2 ErrMin= 3.81D-02 ErrMax= 3.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-02 BMatP= 2.03D-01 IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01 Coeff-Com: 0.324D+00 0.676D+00 Coeff-En: 0.205D+00 0.795D+00 Coeff: 0.279D+00 0.721D+00 Gap= 0.566 Goal= None Shift= 0.000 RMSDP=1.31D-03 MaxDP=3.46D-02 DE=-5.19D-02 OVMax= 6.53D-02 Cycle 3 Pass 1 IDiag 1: E= -76.0583955474333 Delta-E= -0.035340115297 Rises=F Damp=F DIIS: error= 7.73D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0583955474333 IErMin= 3 ErrMin= 7.73D-03 ErrMax= 7.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-03 BMatP= 5.98D-02 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.73D-02 Coeff-Com: -0.308D-01 0.147D+00 0.884D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.284D-01 0.136D+00 0.893D+00 Gap= 0.537 Goal= None Shift= 0.000 RMSDP=2.17D-04 MaxDP=4.12D-03 DE=-3.53D-02 OVMax= 1.26D-02 Cycle 4 Pass 1 IDiag 1: E= -76.0601626407754 Delta-E= -0.001767093342 Rises=F Damp=F DIIS: error= 8.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0601626407754 IErMin= 4 ErrMin= 8.02D-04 ErrMax= 8.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 2.83D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03 Coeff-Com: 0.698D-02-0.546D-01-0.248D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.692D-02-0.542D-01-0.246D+00 0.129D+01 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=3.78D-05 MaxDP=7.12D-04 DE=-1.77D-03 OVMax= 2.24D-03 Cycle 5 Pass 1 IDiag 1: E= -76.0601861573542 Delta-E= -0.000023516579 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0601861573542 IErMin= 5 ErrMin= 2.22D-04 ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-07 BMatP= 1.33D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: 0.236D-03 0.227D-02 0.797D-02-0.279D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.235D-03 0.226D-02 0.796D-02-0.279D+00 0.127D+01 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=2.30D-04 DE=-2.35D-05 OVMax= 7.02D-04 Cycle 6 Pass 1 IDiag 1: E= -76.0601877910114 Delta-E= -0.000001633657 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0601877910114 IErMin= 6 ErrMin= 3.61D-05 ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 6.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-03 0.120D-02 0.504D-02 0.228D-01-0.331D+00 0.130D+01 Coeff: -0.262D-03 0.120D-02 0.504D-02 0.228D-01-0.331D+00 0.130D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=5.39D-05 DE=-1.63D-06 OVMax= 1.46D-04 Cycle 7 Pass 1 IDiag 1: E= -76.0601878489409 Delta-E= -0.000000057930 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0601878489409 IErMin= 7 ErrMin= 6.69D-06 ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-10 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-04-0.328D-03-0.146D-02 0.141D-01-0.203D-01-0.162D+00 Coeff-Com: 0.117D+01 Coeff: 0.295D-04-0.328D-03-0.146D-02 0.141D-01-0.203D-01-0.162D+00 Coeff: 0.117D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=7.05D-06 DE=-5.79D-08 OVMax= 2.51D-05 Cycle 8 Pass 1 IDiag 1: E= -76.0601878507665 Delta-E= -0.000000001826 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0601878507665 IErMin= 8 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 8.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.652D-05 0.166D-04 0.131D-03-0.487D-02 0.216D-01-0.228D-01 Coeff-Com: -0.328D+00 0.133D+01 Coeff: 0.652D-05 0.166D-04 0.131D-03-0.487D-02 0.216D-01-0.228D-01 Coeff: -0.328D+00 0.133D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.12D-06 DE=-1.83D-09 OVMax= 6.56D-06 Cycle 9 Pass 1 IDiag 1: E= -76.0601878508822 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -76.0601878508822 IErMin= 9 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-13 BMatP= 4.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-05 0.129D-05-0.118D-04 0.881D-03-0.417D-02 0.641D-02 Coeff-Com: 0.649D-01-0.351D+00 0.128D+01 Coeff: -0.185D-05 0.129D-05-0.118D-04 0.881D-03-0.417D-02 0.641D-02 Coeff: 0.649D-01-0.351D+00 0.128D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=3.55D-07 DE=-1.16D-10 OVMax= 7.64D-07 Cycle 10 Pass 1 IDiag 1: E= -76.0601878508840 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.05D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -76.0601878508840 IErMin=10 ErrMin= 3.05D-08 ErrMax= 3.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 7.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-06-0.106D-05 0.837D-06-0.212D-03 0.106D-02-0.210D-02 Coeff-Com: -0.137D-01 0.918D-01-0.496D+00 0.142D+01 Coeff: 0.552D-06-0.106D-05 0.837D-06-0.212D-03 0.106D-02-0.210D-02 Coeff: -0.137D-01 0.918D-01-0.496D+00 0.142D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=9.52D-08 DE=-1.79D-12 OVMax= 2.01D-07 SCF Done: E(ROHF) = -76.0601878509 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0016 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.594092398327D+01 PE=-1.989023706142D+02 EE= 3.775124226275D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 05:59:01 2019, MaxMem= 13421772800 cpu: 20.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+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 1.11D-04 Largest core mixing into a valence orbital is 1.72D-05 Largest valence mixing into a core orbital is 1.11D-04 Largest core mixing into a valence orbital is 1.72D-05 Range of M.O.s used for correlation: 2 92 NBasis= 92 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 91 NOA= 4 NOB= 4 NVA= 87 NVB= 87 **** Warning!!: The largest alpha MO coefficient is 0.15836170D+02 **** Warning!!: The largest beta MO coefficient is 0.15836170D+02 Singles contribution to E2= -0.1063559754D-14 Leave Link 801 at Fri Apr 5 05:59:02 2019, MaxMem= 13421772800 cpu: 8.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 13421364696 LASXX= 368428 LTotXX= 368428 LenRXX= 752096 LTotAB= 383668 MaxLAS= 1379560 LenRXY= 0 NonZer= 1120524 LenScr= 2162688 LnRSAI= 1379560 LnScr1= 2621440 LExtra= 0 Total= 6915784 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 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= 4 MOrb= 4 LenV= 13421364696 LASXX= 368428 LTotXX= 368428 LenRXX= 718924 LTotAB= 350496 MaxLAS= 1379560 LenRXY= 0 NonZer= 1087352 LenScr= 2162688 LnRSAI= 1379560 LnScr1= 2621440 LExtra= 0 Total= 6882612 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8167197472D-02 E2= -0.3262111155D-01 alpha-beta T2 = 0.4743630980D-01 E2= -0.2035581150D+00 beta-beta T2 = 0.8167197472D-02 E2= -0.3262111155D-01 ANorm= 0.1031392605D+01 E2 = -0.2688003381D+00 EUMP2 = -0.76328988189029D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.76060187851D+02 E(PMP2)= -0.76328988189D+02 Leave Link 804 at Fri Apr 5 05:59:02 2019, MaxMem= 13421772800 cpu: 15.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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=11497003. 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= 4278 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= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.66586157D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 3.0236462D-02 conv= 1.00D-05. RLE energy= -0.2647850077 E3= -0.25823948D-02 EROMP3= -0.76331570584D+02 E4(SDQ)= -0.25547628D-02 ROMP4(SDQ)= -0.76334125347D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.26472412 E(Corr)= -76.324911968 NORM(A)= 0.10302514D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.7766882D-01 conv= 1.00D-05. RLE energy= -0.2652395672 DE(Corr)= -0.26719136 E(CORR)= -76.327379206 Delta=-2.47D-03 NORM(A)= 0.10302436D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.4733080D-01 conv= 1.00D-05. RLE energy= -0.2695070025 DE(Corr)= -0.26820174 E(CORR)= -76.328389591 Delta=-1.01D-03 NORM(A)= 0.10316527D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.0853834D-02 conv= 1.00D-05. RLE energy= -0.2755720370 DE(Corr)= -0.27057929 E(CORR)= -76.330767137 Delta=-2.38D-03 NORM(A)= 0.10351580D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.6550079D-02 conv= 1.00D-05. RLE energy= -0.2733199574 DE(Corr)= -0.27502941 E(CORR)= -76.335217256 Delta=-4.45D-03 NORM(A)= 0.10337648D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.6059197D-03 conv= 1.00D-05. RLE energy= -0.2734553527 DE(Corr)= -0.27333577 E(CORR)= -76.333523618 Delta= 1.69D-03 NORM(A)= 0.10338717D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.1884440D-04 conv= 1.00D-05. RLE energy= -0.2734528951 DE(Corr)= -0.27345390 E(CORR)= -76.333641752 Delta=-1.18D-04 NORM(A)= 0.10338748D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.2840746D-04 conv= 1.00D-05. RLE energy= -0.2734538048 DE(Corr)= -0.27345439 E(CORR)= -76.333642238 Delta=-4.85D-07 NORM(A)= 0.10338754D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.4186610D-05 conv= 1.00D-05. RLE energy= -0.2734537032 DE(Corr)= -0.27345347 E(CORR)= -76.333641318 Delta= 9.20D-07 NORM(A)= 0.10338757D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.5640283D-05 conv= 1.00D-05. RLE energy= -0.2734535445 DE(Corr)= -0.27345367 E(CORR)= -76.333641518 Delta=-2.00D-07 NORM(A)= 0.10338757D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.2114988D-06 conv= 1.00D-05. RLE energy= -0.2734536128 DE(Corr)= -0.27345360 E(CORR)= -76.333641454 Delta= 6.42D-08 NORM(A)= 0.10338757D+01 CI/CC converged in 11 iterations to DelEn= 6.42D-08 Conv= 1.00D-07 ErrA1= 5.21D-06 Conv= 1.00D-05 Largest amplitude= 2.17D-02 Time for triples= 6428.52 seconds. T4(CCSD)= -0.90030904D-02 T5(CCSD)= 0.32412468D-03 CCSD(T)= -0.76342320420D+02 Discarding MO integrals. Leave Link 913 at Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 6816.4 (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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B1) (B2) (A2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.56840 -1.35167 -0.71364 -0.58557 -0.51020 Alpha virt. eigenvalues -- 0.02933 0.04771 0.13583 0.15889 0.17522 Alpha virt. eigenvalues -- 0.18318 0.22692 0.24494 0.26553 0.29956 Alpha virt. eigenvalues -- 0.30986 0.36582 0.43716 0.46587 0.59889 Alpha virt. eigenvalues -- 0.65880 0.70761 0.72297 0.73165 0.83065 Alpha virt. eigenvalues -- 0.84661 0.89251 0.91232 0.91780 0.92245 Alpha virt. eigenvalues -- 0.93105 0.96048 1.02045 1.04271 1.08220 Alpha virt. eigenvalues -- 1.10792 1.17633 1.18211 1.26136 1.50962 Alpha virt. eigenvalues -- 1.53234 1.58108 1.80626 1.82300 1.98164 Alpha virt. eigenvalues -- 2.11708 2.26280 2.31532 2.32735 2.41817 Alpha virt. eigenvalues -- 2.42084 2.44340 2.48035 2.67688 2.69784 Alpha virt. eigenvalues -- 2.77098 2.81152 2.88349 3.65202 3.73675 Alpha virt. eigenvalues -- 4.01858 4.08128 4.15795 4.24772 4.28169 Alpha virt. eigenvalues -- 4.37133 4.37650 4.40434 4.51868 4.72509 Alpha virt. eigenvalues -- 4.84237 5.14413 5.15091 5.24340 5.31867 Alpha virt. eigenvalues -- 5.51964 5.65546 6.17917 6.51142 6.70857 Alpha virt. eigenvalues -- 6.90019 7.12966 7.25051 7.28966 7.31058 Alpha virt. eigenvalues -- 7.33154 7.35304 7.52668 7.88919 7.92187 Alpha virt. eigenvalues -- 8.79771 15.67935 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -20.56840 -1.35167 -0.71364 -0.58557 -0.51020 1 1 O 1S 0.97671 -0.20137 0.00000 -0.06502 0.00000 2 2S -0.00900 0.48756 0.00000 0.17634 0.00000 3 3S 0.04360 0.13277 0.00000 0.05257 0.00000 4 4S 0.00084 0.29437 0.00000 0.32856 0.00000 5 5S 0.00027 0.03473 0.00000 0.08304 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.35417 7 6PY 0.00000 0.00000 0.28418 0.00000 0.00000 8 6PZ -0.00187 -0.04442 0.00000 0.31158 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.45026 10 7PY 0.00000 0.00000 0.33971 0.00000 0.00000 11 7PZ 0.00160 -0.06329 0.00000 0.38220 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.32598 13 8PY 0.00000 0.00000 0.15892 0.00000 0.00000 14 8PZ -0.00027 -0.01749 0.00000 0.21327 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.03334 16 9PY 0.00000 0.00000 0.00843 0.00000 0.00000 17 9PZ -0.00017 -0.00283 0.00000 0.01335 0.00000 18 10D 0 0.00001 0.00098 0.00000 -0.00591 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00578 20 10D-1 0.00000 0.00000 -0.01273 0.00000 0.00000 21 10D+2 -0.00006 -0.00358 0.00000 0.00361 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00009 0.00366 0.00000 -0.01611 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01430 25 11D-1 0.00000 0.00000 -0.02335 0.00000 0.00000 26 11D+2 0.00053 -0.00833 0.00000 0.00120 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00009 0.00078 0.00000 -0.00414 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00544 30 12D-1 0.00000 0.00000 -0.00067 0.00000 0.00000 31 12D+2 -0.00012 0.00308 0.00000 -0.00915 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00002 0.00090 0.00000 0.00065 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00138 35 13F-1 0.00000 0.00000 -0.00010 0.00000 0.00000 36 13F+2 0.00000 0.00265 0.00000 -0.00276 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00352 39 13F-3 0.00000 0.00000 -0.00274 0.00000 0.00000 40 14F 0 -0.00008 -0.00054 0.00000 0.00164 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00086 42 14F-1 0.00000 0.00000 0.00239 0.00000 0.00000 43 14F+2 -0.00016 0.00048 0.00000 0.00043 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.00131 46 14F-3 0.00000 0.00000 -0.00179 0.00000 0.00000 47 2 H 1S 0.00050 0.08802 0.13959 -0.08570 0.00000 48 2S 0.00097 0.07423 0.22184 -0.17834 0.00000 49 3S -0.00022 -0.01471 0.03641 -0.06465 0.00000 50 4S 0.00003 -0.00137 -0.00476 -0.00185 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.01059 52 5PY -0.00016 -0.01056 -0.00925 0.00960 0.00000 53 5PZ 0.00010 0.00749 0.01267 0.00134 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00000 0.02986 55 6PY -0.00066 -0.00787 -0.01919 0.03252 0.00000 56 6PZ 0.00061 0.00556 0.02818 -0.00166 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.01839 58 7PY -0.00011 0.00506 0.00827 0.00471 0.00000 59 7PZ 0.00008 -0.00429 0.00021 0.00827 0.00000 60 8D 0 -0.00004 0.00010 0.00217 0.00197 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00291 62 8D-1 0.00012 -0.00210 -0.00620 0.00196 0.00000 63 8D+2 0.00004 -0.00129 -0.00309 0.00321 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00377 65 9D 0 0.00005 -0.00002 0.00230 0.00176 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00428 67 9D-1 -0.00040 0.00084 -0.00269 -0.00193 0.00000 68 9D+2 -0.00023 0.00046 0.00095 0.00227 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00604 70 3 H 1S 0.00050 0.08802 -0.13959 -0.08570 0.00000 71 2S 0.00097 0.07423 -0.22184 -0.17834 0.00000 72 3S -0.00022 -0.01471 -0.03641 -0.06465 0.00000 73 4S 0.00003 -0.00137 0.00476 -0.00185 0.00000 74 5PX 0.00000 0.00000 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0.00000 92 9D-2 0.00000 0.00008 0.00000 0.00000 0.00000 61 62 63 64 65 61 8D+1 0.00002 62 8D-1 0.00000 0.00009 63 8D+2 0.00000 0.00000 0.00004 64 8D-2 0.00000 0.00000 0.00000 0.00003 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00002 66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00002 0.00000 70 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00018 71 2S 0.00000 0.00000 0.00000 0.00000 0.00039 72 3S 0.00000 0.00000 0.00000 0.00000 0.00004 73 4S 0.00000 0.00000 0.00000 0.00000 0.00000 74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 6PX 0.00000 0.00000 0.00000 0.00003 0.00000 78 6PY 0.00000 0.00000 0.00002 0.00000 0.00001 79 6PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 80 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000 66 67 68 69 70 66 9D+1 0.00004 67 9D-1 0.00000 0.00002 68 9D+2 0.00000 0.00000 0.00001 69 9D-2 0.00000 0.00000 0.00000 0.00007 70 3 H 1S 0.00000 0.00000 0.00018 0.00000 0.06916 71 2S 0.00000 0.00000 0.00047 0.00000 0.07456 72 3S 0.00000 0.00000 0.00006 0.00000 0.00697 73 4S 0.00000 0.00000 0.00000 0.00000 -0.00018 74 5PX 0.00000 0.00000 0.00000 0.00002 0.00000 75 5PY 0.00000 0.00000 0.00001 0.00000 0.00000 76 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 77 6PX 0.00000 0.00000 0.00000 0.00017 0.00000 78 6PY 0.00000 0.00000 0.00002 0.00000 0.00000 79 6PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 80 7PX 0.00000 0.00000 0.00000 0.00008 0.00000 81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000 88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000 90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00003 0.00000 71 72 73 74 75 71 2S 0.17306 72 3S 0.02921 0.01144 73 4S -0.00062 -0.00005 0.00006 74 5PX 0.00000 0.00000 0.00000 0.00022 75 5PY 0.00000 0.00000 0.00000 0.00000 0.00058 76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 6PX 0.00000 0.00000 0.00000 0.00039 0.00000 78 6PY 0.00000 0.00000 0.00000 0.00000 0.00070 79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 7PX 0.00000 0.00000 0.00000 0.00007 0.00000 81 7PY 0.00000 0.00000 0.00000 0.00000 -0.00003 82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5PZ 0.00044 77 6PX 0.00000 0.00178 78 6PY 0.00000 0.00000 0.00298 79 6PZ 0.00049 0.00000 0.00000 0.00166 80 7PX 0.00000 0.00065 0.00000 0.00000 0.00068 81 7PY 0.00000 0.00000 -0.00005 0.00000 0.00000 82 7PZ -0.00001 0.00000 0.00000 -0.00004 0.00000 83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 7PY 0.00023 82 7PZ 0.00000 0.00017 83 8D 0 0.00000 0.00000 0.00002 84 8D+1 0.00000 0.00000 0.00000 0.00002 85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00009 86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000 89 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000 90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8D+2 0.00004 87 8D-2 0.00000 0.00003 88 9D 0 0.00000 0.00000 0.00002 89 9D+1 0.00000 0.00000 0.00000 0.00004 90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00002 0.00000 0.00000 0.00000 91 92 91 9D+2 0.00001 92 9D-2 0.00000 0.00007 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.96226 0.98113 0.98113 0.00000 2 2S 0.98983 0.49491 0.49491 0.00000 3 3S 0.23047 0.11523 0.11523 0.00000 4 4S 0.63621 0.31811 0.31811 0.00000 5 5S 0.05387 0.02694 0.02694 0.00000 6 6PX 0.50116 0.25058 0.25058 0.00000 7 6PY 0.34548 0.17274 0.17274 0.00000 8 6PZ 0.40952 0.20476 0.20476 0.00000 9 7PX 0.83709 0.41854 0.41854 0.00000 10 7PY 0.60388 0.30194 0.30194 0.00000 11 7PZ 0.70397 0.35198 0.35198 0.00000 12 8PX 0.51171 0.25586 0.25586 0.00000 13 8PY 0.25525 0.12763 0.12763 0.00000 14 8PZ 0.34140 0.17070 0.17070 0.00000 15 9PX 0.02663 0.01332 0.01332 0.00000 16 9PY 0.00670 0.00335 0.00335 0.00000 17 9PZ 0.01114 0.00557 0.00557 0.00000 18 10D 0 0.00030 0.00015 0.00015 0.00000 19 10D+1 0.00025 0.00012 0.00012 0.00000 20 10D-1 0.00212 0.00106 0.00106 0.00000 21 10D+2 0.00038 0.00019 0.00019 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00196 0.00098 0.00098 0.00000 24 11D+1 0.00138 0.00069 0.00069 0.00000 25 11D-1 0.01086 0.00543 0.00543 0.00000 26 11D+2 0.00141 0.00071 0.00071 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00050 0.00025 0.00025 0.00000 29 12D+1 0.00053 0.00027 0.00027 0.00000 30 12D-1 0.00030 0.00015 0.00015 0.00000 31 12D+2 -0.00185 -0.00093 -0.00093 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00002 0.00001 0.00001 0.00000 34 13F+1 0.00002 0.00001 0.00001 0.00000 35 13F-1 -0.00001 0.00000 0.00000 0.00000 36 13F+2 0.00044 0.00022 0.00022 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00010 0.00005 0.00005 0.00000 39 13F-3 0.00021 0.00011 0.00011 0.00000 40 14F 0 -0.00011 -0.00005 -0.00005 0.00000 41 14F+1 0.00002 0.00001 0.00001 0.00000 42 14F-1 0.00030 0.00015 0.00015 0.00000 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 0.00006 0.00003 0.00003 0.00000 46 14F-3 0.00025 0.00012 0.00012 0.00000 47 2 H 1S 0.24920 0.12460 0.12460 0.00000 48 2S 0.39955 0.19978 0.19978 0.00000 49 3S 0.01258 0.00629 0.00629 0.00000 50 4S -0.00121 -0.00061 -0.00061 0.00000 51 5PX 0.00443 0.00221 0.00221 0.00000 52 5PY 0.00885 0.00442 0.00442 0.00000 53 5PZ 0.00695 0.00347 0.00347 0.00000 54 6PX 0.02888 0.01444 0.01444 0.00000 55 6PY 0.01182 0.00591 0.00591 0.00000 56 6PZ 0.01384 0.00692 0.00692 0.00000 57 7PX 0.01667 0.00834 0.00834 0.00000 58 7PY 0.00197 0.00099 0.00099 0.00000 59 7PZ 0.00515 0.00257 0.00257 0.00000 60 8D 0 0.00123 0.00061 0.00061 0.00000 61 8D+1 0.00102 0.00051 0.00051 0.00000 62 8D-1 0.00191 0.00095 0.00095 0.00000 63 8D+2 0.00089 0.00044 0.00044 0.00000 64 8D-2 0.00177 0.00089 0.00089 0.00000 65 9D 0 0.00233 0.00116 0.00116 0.00000 66 9D+1 0.00262 0.00131 0.00131 0.00000 67 9D-1 0.00060 0.00030 0.00030 0.00000 68 9D+2 0.00082 0.00041 0.00041 0.00000 69 9D-2 0.00514 0.00257 0.00257 0.00000 70 3 H 1S 0.24920 0.12460 0.12460 0.00000 71 2S 0.39955 0.19978 0.19978 0.00000 72 3S 0.01258 0.00629 0.00629 0.00000 73 4S -0.00121 -0.00061 -0.00061 0.00000 74 5PX 0.00443 0.00221 0.00221 0.00000 75 5PY 0.00885 0.00442 0.00442 0.00000 76 5PZ 0.00695 0.00347 0.00347 0.00000 77 6PX 0.02888 0.01444 0.01444 0.00000 78 6PY 0.01182 0.00591 0.00591 0.00000 79 6PZ 0.01384 0.00692 0.00692 0.00000 80 7PX 0.01667 0.00834 0.00834 0.00000 81 7PY 0.00197 0.00099 0.00099 0.00000 82 7PZ 0.00515 0.00257 0.00257 0.00000 83 8D 0 0.00123 0.00061 0.00061 0.00000 84 8D+1 0.00102 0.00051 0.00051 0.00000 85 8D-1 0.00191 0.00095 0.00095 0.00000 86 8D+2 0.00089 0.00044 0.00044 0.00000 87 8D-2 0.00177 0.00089 0.00089 0.00000 88 9D 0 0.00233 0.00116 0.00116 0.00000 89 9D+1 0.00262 0.00131 0.00131 0.00000 90 9D-1 0.00060 0.00030 0.00030 0.00000 91 9D+2 0.00082 0.00041 0.00041 0.00000 92 9D-2 0.00514 0.00257 0.00257 0.00000 Condensed to atoms (all electrons): 1 2 3 1 O 7.906346 0.269828 0.269828 2 H 0.269828 0.487068 0.020102 3 H 0.269828 0.020102 0.487068 Atomic-Atomic Spin Densities. 1 2 3 1 O 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 O -0.446003 0.000000 2 H 0.223001 0.000000 3 H 0.223001 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.000000 0.000000 Electronic spatial extent (au): = 19.5340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9997 Tot= 1.9997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5679 YY= -4.2694 ZZ= -6.2228 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5479 YY= 1.7506 ZZ= -0.2028 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1548 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2529 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4164 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.7394 YYYY= -6.0136 ZZZZ= -7.2747 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4520 XXZZ= -2.3882 YYZZ= -1.8502 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.150016517281D+00 E-N=-1.989023706329D+02 KE= 7.594092398327D+01 Symmetry A1 KE= 6.790100919017D+01 Symmetry A2 KE= 1.733620651460D-20 Symmetry B1 KE= 4.467740283312D+00 Symmetry B2 KE= 3.572174509788D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.568402 29.190861 2 (A1)--O -1.351671 2.615307 3 (B2)--O -0.713638 1.786087 4 (A1)--O -0.585575 2.144336 5 (B1)--O -0.510196 2.233870 6 (A1)--V 0.029332 0.093807 7 (B2)--V 0.047715 0.071609 8 (A1)--V 0.135827 0.289785 9 (B1)--V 0.158885 0.259576 10 (A1)--V 0.175223 0.367272 11 (B2)--V 0.183181 0.321332 12 (B2)--V 0.226923 0.342610 13 (A1)--V 0.244941 0.279310 14 (A2)--V 0.265535 0.286815 15 (B1)--V 0.299563 0.415813 16 (A1)--V 0.309856 0.456878 17 (B2)--V 0.365822 0.386683 18 (A1)--V 0.437163 1.021734 19 (B2)--V 0.465868 1.023969 20 (B2)--V 0.598888 0.912040 21 (A1)--V 0.658796 0.873841 22 (A1)--V 0.707614 0.838073 23 (A2)--V 0.722971 0.829861 24 (B1)--V 0.731652 0.814497 25 (A1)--V 0.830654 1.025471 26 (B1)--V 0.846613 1.076443 27 (A1)--V 0.892510 1.576225 28 (B2)--V 0.912318 1.005812 29 (B1)--V 0.917803 1.303487 30 (A2)--V 0.922452 0.976551 31 (B2)--V 0.931050 1.136443 32 (A1)--V 0.960482 1.151071 33 (A1)--V 1.020449 1.735357 34 (B2)--V 1.042714 1.806102 35 (B1)--V 1.082204 1.589049 36 (B2)--V 1.107917 1.161210 37 (A2)--V 1.176334 1.217896 38 (A1)--V 1.182114 1.364198 39 (B2)--V 1.261360 1.540836 40 (A2)--V 1.509620 1.744076 41 (A1)--V 1.532338 1.817715 42 (B1)--V 1.581081 1.929263 43 (A1)--V 1.806262 2.609093 44 (B2)--V 1.823002 2.118523 45 (B2)--V 1.981637 2.859568 46 (A1)--V 2.117077 3.053879 47 (B1)--V 2.262800 2.636001 48 (A2)--V 2.315323 2.634869 49 (A1)--V 2.327352 2.875453 50 (A1)--V 2.418171 3.361703 51 (B1)--V 2.420838 2.545571 52 (B2)--V 2.443398 2.981998 53 (A1)--V 2.480351 3.221093 54 (B2)--V 2.676880 3.202187 55 (B1)--V 2.697838 3.100609 56 (A1)--V 2.770982 3.493951 57 (B2)--V 2.811524 3.045929 58 (A2)--V 2.883491 3.259978 59 (B2)--V 3.652019 4.544225 60 (A1)--V 3.736746 4.767835 61 (A2)--V 4.018579 4.358599 62 (B1)--V 4.081282 7.493529 63 (A1)--V 4.157953 4.508328 64 (B2)--V 4.247721 4.637049 65 (B1)--V 4.281690 4.666127 66 (A1)--V 4.371327 4.957359 67 (A2)--V 4.376497 4.872467 68 (B1)--V 4.404340 5.188490 69 (B2)--V 4.518676 5.630755 70 (A1)--V 4.725087 7.530983 71 (B2)--V 4.842371 7.052201 72 (A2)--V 5.144125 5.627205 73 (B2)--V 5.150913 5.870321 74 (B2)--V 5.243398 6.456219 75 (A1)--V 5.318673 7.731724 76 (B1)--V 5.519639 7.506770 77 (A1)--V 5.655464 6.850950 78 (A1)--V 6.179167 9.012689 79 (B2)--V 6.511421 8.515822 80 (B1)--V 6.708566 7.674965 81 (A1)--V 6.900189 8.059399 82 (B1)--V 7.129658 8.326337 83 (B1)--V 7.250507 9.579902 84 (B2)--V 7.289659 8.778025 85 (A2)--V 7.310580 8.263353 86 (A1)--V 7.331544 9.909614 87 (A2)--V 7.353042 9.876177 88 (A1)--V 7.526676 10.197987 89 (A1)--V 7.889186 10.130936 90 (B2)--V 7.921868 10.068461 91 (B2)--V 8.797711 11.249769 92 (A1)--V 15.679345 39.585737 Total kinetic energy from orbitals= 7.594092398327D+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 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 6.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2O1\LOOS\05-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\O\H,1,0.9621024 8\H,1,0.96210248,2,103.71685008\\Version=ES64L-G09RevD.01\State=1-A1\H F=-76.0601879\MP2=-76.3289882\MP3=-76.3315706\PUHF=-76.0601879\PMP2-0= -76.3289882\MP4SDQ=-76.3341253\CCSD=-76.3336415\CCSD(T)=-76.3423204\RM SD=3.974e-09\PG=C02V [C2(O1),SGV(H2)]\\@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 1 hours 54 minutes 46.8 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 06:03:58 2019.