Entering Gaussian System, Link 0=g09 Input=N.inp Output=N.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42961/Gau-10245.inp" -scrdir="/mnt/beegfs/tmpdir/42961/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10246. 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 3-Apr-2019 ****************************************** ----------------------------------------- #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 Wed Apr 3 23:40:16 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 4 N 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= 14 AtmWgt= 14.0030740 NucSpn= 2 AtZEff= 0.0000000 NQMom= 2.0440000 NMagM= 0.4037610 AtZNuc= 7.0000000 Leave Link 101 at Wed Apr 3 23:40:16 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 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry N(4) Framework group OH[O(N)] 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 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Wed Apr 3 23:40:16 2019, MaxMem= 33554432 cpu: 0.0 (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 30 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1142000000D+05 0.5345638595D-03 0.1712000000D+04 0.4134356596D-02 0.3893000000D+03 0.2123353578D-01 0.1100000000D+03 0.8250062241D-01 0.3557000000D+02 0.2381388709D+00 0.1254000000D+02 0.4425515469D+00 0.4644000000D+01 0.3537574220D+00 Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.3893000000D+03 -0.4898673501D-04 0.1100000000D+03 -0.1195273230D-02 0.3557000000D+02 -0.1034907144D-01 0.1254000000D+02 -0.6486801896D-01 0.4644000000D+01 -0.1715524774D+00 0.5118000000D+00 0.1072895678D+01 Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1293000000D+01 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1787000000D+00 0.1000000000D+01 Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.5760000000D-01 0.1000000000D+01 Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.5550000000D+00 0.1000000000D+01 Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.1725000000D+00 0.1000000000D+01 Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.4910000000D-01 0.1000000000D+01 Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.1654000000D+01 0.1000000000D+01 Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.4690000000D+00 0.1000000000D+01 Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 0.1510000000D+00 0.1000000000D+01 Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 0.1093000000D+01 0.1000000000D+01 Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 0.3640000000D+00 0.1000000000D+01 There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 46 basis functions, 72 primitive gaussians, 55 cartesian basis functions 5 alpha electrons 2 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 Apr 3 23:40:17 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= 46 RedAO= T EigKep= 9.13D-02 NBF= 11 3 3 3 2 8 8 8 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8 Leave Link 302 at Wed Apr 3 23:40:17 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 3 23:40:17 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.91D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -54.1524206760683 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) The electronic state of the initial guess is 4-A1G. Leave Link 401 at Wed Apr 3 23:40:17 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=2573764. IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414 LenX= 33365414 LenY= 33361948 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -54.3704917839008 DIIS: error= 6.89D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -54.3704917839008 IErMin= 1 ErrMin= 6.89D-02 ErrMax= 6.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-02 BMatP= 7.63D-02 IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.290 Goal= None Shift= 0.000 GapD= 0.290 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.46D-03 MaxDP=7.77D-02 OVMax= 1.50D-01 Cycle 2 Pass 1 IDiag 1: E= -54.3779184084964 Delta-E= -0.007426624596 Rises=F Damp=T DIIS: error= 3.23D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -54.3779184084964 IErMin= 2 ErrMin= 3.23D-02 ErrMax= 3.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.63D-02 IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01 Coeff-Com: -0.229D+00 0.123D+01 Coeff-En: 0.353D+00 0.647D+00 Coeff: -0.410D-01 0.104D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.00D-03 MaxDP=6.78D-02 DE=-7.43D-03 OVMax= 1.78D-01 Cycle 3 Pass 1 IDiag 1: E= -54.3756805720087 Delta-E= 0.002237836488 Rises=F Damp=F DIIS: error= 3.10D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -54.3779184084964 IErMin= 3 ErrMin= 3.10D-02 ErrMax= 3.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 1.73D-02 IDIUse=3 WtCom= 6.90D-01 WtEn= 3.10D-01 Coeff-Com: -0.373D+00 0.743D+00 0.629D+00 Coeff-En: 0.000D+00 0.529D+00 0.471D+00 Coeff: -0.257D+00 0.677D+00 0.580D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.86D-03 MaxDP=4.91D-02 DE= 2.24D-03 OVMax= 8.92D-02 Cycle 4 Pass 1 IDiag 1: E= -54.3964571511773 Delta-E= -0.020776579169 Rises=F Damp=F DIIS: error= 6.59D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -54.3964571511773 IErMin= 4 ErrMin= 6.59D-03 ErrMax= 6.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-04 BMatP= 1.40D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.59D-02 Coeff-Com: -0.173D+00 0.328D+00 0.151D+00 0.694D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.162D+00 0.306D+00 0.141D+00 0.715D+00 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.70D-04 MaxDP=5.63D-03 DE=-2.08D-02 OVMax= 1.23D-02 Cycle 5 Pass 1 IDiag 1: E= -54.3973015473541 Delta-E= -0.000844396177 Rises=F Damp=F DIIS: error= 3.70D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -54.3973015473541 IErMin= 5 ErrMin= 3.70D-03 ErrMax= 3.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 7.58D-04 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.70D-02 Coeff-Com: -0.600D-01 0.119D+00 0.577D-01-0.574D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.577D-01 0.114D+00 0.555D-01-0.553D+00 0.144D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=3.35D-03 DE=-8.44D-04 OVMax= 7.11D-03 Cycle 6 Pass 1 IDiag 1: E= -54.3975480047826 Delta-E= -0.000246457429 Rises=F Damp=F DIIS: error= 1.59D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -54.3975480047826 IErMin= 6 ErrMin= 1.59D-03 ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 1.94D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: 0.217D-01-0.367D-01-0.478D-01 0.394D-01-0.721D+00 0.174D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.214D-01-0.361D-01-0.470D-01 0.388D-01-0.710D+00 0.173D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=4.43D-03 DE=-2.46D-04 OVMax= 8.69D-03 Cycle 7 Pass 1 IDiag 1: E= -54.3975984549101 Delta-E= -0.000050450127 Rises=F Damp=F DIIS: error= 6.27D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -54.3975984549101 IErMin= 7 ErrMin= 6.27D-04 ErrMax= 6.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-06 BMatP= 3.55D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03 EnCoef did 100 forward-backward iterations Coeff-Com: 0.971D-03-0.143D-02 0.139D-03 0.136D-01-0.147D+00 0.503D+00 Coeff-Com: 0.631D+00 Coeff-En: 0.000D+00 0.000D+00 0.373D-01 0.000D+00 0.000D+00 0.951D-02 Coeff-En: 0.953D+00 Coeff: 0.965D-03-0.143D-02 0.372D-03 0.135D-01-0.146D+00 0.500D+00 Coeff: 0.633D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=7.91D-05 MaxDP=1.39D-03 DE=-5.05D-05 OVMax= 2.56D-03 Cycle 8 Pass 1 IDiag 1: E= -54.3976095174067 Delta-E= -0.000011062497 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -54.3976095174067 IErMin= 8 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-09 BMatP= 5.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-03-0.386D-03 0.159D-03 0.361D-03 0.643D-02-0.157D-01 Coeff-Com: -0.117D-01 0.102D+01 Coeff: 0.178D-03-0.386D-03 0.159D-03 0.361D-03 0.643D-02-0.157D-01 Coeff: -0.117D-01 0.102D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=3.01D-05 DE=-1.11D-05 OVMax= 6.29D-05 Cycle 9 Pass 1 IDiag 1: E= -54.3976095280010 Delta-E= -0.000000010594 Rises=F Damp=F DIIS: error= 4.96D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -54.3976095280010 IErMin= 9 ErrMin= 4.96D-06 ErrMax= 4.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-10 BMatP= 6.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-05-0.998D-05 0.176D-04 0.599D-03-0.252D-02 0.768D-02 Coeff-Com: 0.104D-01-0.201D+00 0.119D+01 Coeff: 0.626D-05-0.998D-05 0.176D-04 0.599D-03-0.252D-02 0.768D-02 Coeff: 0.104D-01-0.201D+00 0.119D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=8.65D-06 DE=-1.06D-08 OVMax= 1.80D-05 Cycle 10 Pass 1 IDiag 1: E= -54.3976095285542 Delta-E= -0.000000000553 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -54.3976095285542 IErMin=10 ErrMin= 6.64D-08 ErrMax= 6.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 3.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-05 0.643D-05 0.531D-06-0.708D-04 0.241D-03-0.779D-03 Coeff-Com: -0.387D-03 0.132D-01-0.227D+00 0.121D+01 Coeff: -0.339D-05 0.643D-05 0.531D-06-0.708D-04 0.241D-03-0.779D-03 Coeff: -0.387D-03 0.132D-01-0.227D+00 0.121D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=2.76D-07 DE=-5.53D-10 OVMax= 4.35D-07 Cycle 11 Pass 1 IDiag 1: E= -54.3976095285542 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.65D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -54.3976095285542 IErMin=10 ErrMin= 6.64D-08 ErrMax= 8.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 1.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-07 0.571D-07-0.333D-07-0.558D-06 0.436D-05-0.116D-04 Coeff-Com: -0.181D-04 0.302D-03 0.178D-01-0.493D-01 0.103D+01 Coeff: -0.349D-07 0.571D-07-0.333D-07-0.558D-06 0.436D-05-0.116D-04 Coeff: -0.181D-04 0.302D-03 0.178D-01-0.493D-01 0.103D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=1.56D-07 DE= 7.11D-15 OVMax= 3.19D-07 SCF Done: E(ROHF) = -54.3976095286 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 = 0.000000000000E+00 KE= 5.438314086756D+01 PE=-1.283211233264D+02 EE= 1.954037293026D+01 Annihilation of the first spin contaminant: S**2 before annihilation 3.7500, after 3.7500 Leave Link 502 at Wed Apr 3 23:40:18 2019, MaxMem= 33554432 cpu: 0.8 (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= 4.91D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+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 1.57D-04 Largest core mixing into a valence orbital is 2.02D-05 Largest valence mixing into a core orbital is 2.54D-04 Largest core mixing into a valence orbital is 1.17D-04 Range of M.O.s used for correlation: 2 46 NBasis= 46 NAE= 5 NBE= 2 NFC= 1 NFV= 0 NROrb= 45 NOA= 4 NOB= 1 NVA= 41 NVB= 44 Singles contribution to E2= -0.2111628797D-02 Leave Link 801 at Wed Apr 3 23:40:19 2019, MaxMem= 33554432 cpu: 0.5 (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= 33295181 LASXX= 21445 LTotXX= 21445 LenRXX= 21445 LTotAB= 23654 MaxLAS= 277200 LenRXY= 277200 NonZer= 303660 LenScr= 786432 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1085077 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= 33295181 LASXX= 5722 LTotXX= 5722 LenRXX= 69300 LTotAB= 5217 MaxLAS= 69300 LenRXY= 5217 NonZer= 75915 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 795413 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 = 0.7311572116D-02 E2= -0.2987327262D-01 alpha-beta T2 = 0.1834928451D-01 E2= -0.6852281530D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1013476816D+01 E2 = -0.1005077167D+00 EUMP2 = -0.54498117245267D+02 (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 E(PUHF)= -0.54397609529D+02 E(PMP2)= -0.54498117245D+02 Leave Link 804 at Wed Apr 3 23:40:20 2019, MaxMem= 33554432 cpu: 1.0 (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=2533663. 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= 1081 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)= 0.16615416D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1319153D-02 conv= 1.00D-05. RLE energy= -0.0986040761 E3= -0.14701816D-01 EROMP3= -0.54512819061D+02 E4(SDQ)= -0.14019130D-02 ROMP4(SDQ)= -0.54514220975D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.98565465E-01 E(Corr)= -54.496174994 NORM(A)= 0.10128248D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 8.6269861D-02 conv= 1.00D-05. RLE energy= -0.1007669891 DE(Corr)= -0.11297702 E(CORR)= -54.510586549 Delta=-1.44D-02 NORM(A)= 0.10135202D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 7.6553433D-02 conv= 1.00D-05. RLE energy= -0.1112018013 DE(Corr)= -0.11337375 E(CORR)= -54.510983277 Delta=-3.97D-04 NORM(A)= 0.10175120D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 2.6843238D-02 conv= 1.00D-05. RLE energy= -0.1178714503 DE(Corr)= -0.11547558 E(CORR)= -54.513085108 Delta=-2.10D-03 NORM(A)= 0.10205407D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 6.2627075D-03 conv= 1.00D-05. RLE energy= -0.1185080069 DE(Corr)= -0.11682332 E(CORR)= -54.514432845 Delta=-1.35D-03 NORM(A)= 0.10208481D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 9.3547307D-03 conv= 1.00D-05. RLE energy= -0.1165630434 DE(Corr)= -0.11695105 E(CORR)= -54.514560580 Delta=-1.28D-04 NORM(A)= 0.10199383D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.1602949D-04 conv= 1.00D-05. RLE energy= -0.1165807683 DE(Corr)= -0.11657173 E(CORR)= -54.514181260 Delta= 3.79D-04 NORM(A)= 0.10199487D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 4.3094366D-05 conv= 1.00D-05. RLE energy= -0.1165741663 DE(Corr)= -0.11657571 E(CORR)= -54.514185235 Delta=-3.98D-06 NORM(A)= 0.10199453D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 4.9508869D-06 conv= 1.00D-05. RLE energy= -0.1165742682 DE(Corr)= -0.11657427 E(CORR)= -54.514183794 Delta= 1.44D-06 NORM(A)= 0.10199453D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.4327264D-06 conv= 1.00D-05. RLE energy= -0.1165742656 DE(Corr)= -0.11657427 E(CORR)= -54.514183794 Delta= 1.53D-10 NORM(A)= 0.10199453D+01 CI/CC converged in 10 iterations to DelEn= 1.53D-10 Conv= 1.00D-07 ErrA1= 1.43D-06 Conv= 1.00D-05 Largest amplitude= 3.05D-02 Time for triples= 5.62 seconds. T4(CCSD)= -0.25993527D-02 T5(CCSD)= 0.45209054D-05 CCSD(T)= -0.54516778625D+02 Discarding MO integrals. Leave Link 913 at Wed Apr 3 23:40:38 2019, MaxMem= 33554432 cpu: 8.3 (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) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (EG) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) The electronic state is 4-A1G. Alpha occ. eigenvalues -- -15.67431 -1.15187 -0.56755 -0.56755 -0.56755 Alpha virt. eigenvalues -- 0.12058 0.12987 0.12987 0.12987 0.44868 Alpha virt. eigenvalues -- 0.44868 0.44868 0.44868 0.44868 0.72775 Alpha virt. eigenvalues -- 0.72775 0.72775 0.96324 1.47810 1.47810 Alpha virt. eigenvalues -- 1.47810 1.47810 1.47810 1.47810 1.47810 Alpha virt. eigenvalues -- 1.49104 1.49104 1.49104 1.49104 1.49104 Alpha virt. eigenvalues -- 3.27577 3.27577 3.27577 4.82858 4.82858 Alpha virt. eigenvalues -- 4.82858 4.82858 4.82858 4.82858 4.82858 Alpha virt. eigenvalues -- 4.97739 4.97739 4.97739 4.97739 4.97739 Alpha virt. eigenvalues -- 6.28674 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -15.67431 -1.15187 -0.56755 -0.56755 -0.56755 1 1 N 1S 0.97847 -0.21512 0.00000 0.00000 0.00000 2 2S -0.00923 0.56164 0.00000 0.00000 0.00000 3 3S 0.04129 0.15190 0.00000 0.00000 0.00000 4 4S 0.00319 0.38065 0.00000 0.00000 0.00000 5 5S -0.00089 0.00616 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0.00000 6 7 8 9 10 (A1G)--V (T1U)--V (T1U)--V (T1U)--V (T2G)--V Eigenvalues -- 0.12058 0.12987 0.12987 0.12987 0.44868 1 1 N 1S 0.07502 0.00000 0.00000 0.00000 0.00000 2 2S -0.04276 0.00000 0.00000 0.00000 0.00000 3 3S -0.04592 0.00000 0.00000 0.00000 0.00000 4 4S -0.97203 0.00000 0.00000 0.00000 0.00000 5 5S 1.57149 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 -0.08760 0.00000 7 6PY 0.00000 0.00000 -0.08760 0.00000 0.00000 8 6PZ 0.00000 -0.08760 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 -0.04250 0.00000 10 7PY 0.00000 0.00000 -0.04250 0.00000 0.00000 11 7PZ 0.00000 -0.04250 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 -0.42012 0.00000 13 8PY 0.00000 0.00000 -0.42012 0.00000 0.00000 14 8PZ 0.00000 -0.42012 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 1.19853 0.00000 16 9PY 0.00000 0.00000 1.19853 0.00000 0.00000 17 9PZ 0.00000 1.19853 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 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0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 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 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T2G)--V (EG)--V (T2G)--V (EG)--V (T1U)--V Eigenvalues -- 0.44868 0.44868 0.44868 0.44868 0.72775 1 1 N 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 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.23181 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 0.00000 0.00000 0.00000 0.00000 -0.86279 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 0.00000 0.00000 0.00000 0.00000 1.61840 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 0.00000 0.00000 0.00000 0.00000 -0.64329 18 10D 0 0.00000 0.03631 0.00000 -0.01512 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.03934 0.00000 0.00000 21 10D+2 0.00000 0.01512 0.00000 0.03631 0.00000 22 10D-2 0.03934 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.10617 0.00000 0.04420 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 -0.11500 0.00000 0.00000 26 11D+2 0.00000 -0.04420 0.00000 -0.10617 0.00000 27 11D-2 -0.11500 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.97799 0.00000 -0.40713 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 1.05935 0.00000 0.00000 31 12D+2 0.00000 0.40713 0.00000 0.97799 0.00000 32 12D-2 1.05935 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 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 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 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 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T1U)--V (T1U)--V (A1G)--V V V Eigenvalues -- 0.72775 0.72775 0.96324 1.47810 1.47810 1 1 N 1S 0.00000 0.00000 0.02913 0.00000 0.00000 2 2S 0.00000 0.00000 -1.57432 0.00000 0.00000 3 3S 0.00000 0.00000 -0.34434 0.00000 0.00000 4 4S 0.00000 0.00000 2.71198 0.00000 0.00000 5 5S 0.00000 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0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 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 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 13F+2 0.00000 37 13F-2 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 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 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14F+1 0.00000 42 14F-1 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 46 14F-3 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.96530 0.98265 0.98265 0.00000 2 2S 1.09214 0.54607 0.54607 0.00000 3 3S 0.24813 0.12407 0.12407 0.00000 4 4S 0.68710 0.34355 0.34355 0.00000 5 5S 0.00732 0.00366 0.00366 0.00000 6 6PX 0.27417 0.27417 0.00000 0.27417 7 6PY 0.27417 0.27417 0.00000 0.27417 8 6PZ 0.27417 0.27417 0.00000 0.27417 9 7PX 0.47447 0.47447 0.00000 0.47447 10 7PY 0.47447 0.47447 0.00000 0.47447 11 7PZ 0.47447 0.47447 0.00000 0.47447 12 8PX 0.24590 0.24590 0.00000 0.24590 13 8PY 0.24590 0.24590 0.00000 0.24590 14 8PZ 0.24590 0.24590 0.00000 0.24590 15 9PX 0.00545 0.00545 0.00000 0.00545 16 9PY 0.00545 0.00545 0.00000 0.00545 17 9PZ 0.00545 0.00545 0.00000 0.00545 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 N 7.000000 Atomic-Atomic Spin Densities. 1 1 N 3.000000 Mulliken charges and spin densities: 1 2 1 N 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 N 0.000000 3.000000 Electronic spatial extent (au): = 12.1157 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= -5.4320 YY= -5.4320 ZZ= -5.4320 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= -4.8163 YYYY= -4.8163 ZZZZ= -4.8163 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6054 XXZZ= -1.6054 YYZZ= -1.6054 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.283211244727D+02 KE= 5.438314086756D+01 Symmetry AG KE= 4.876584820102D+01 Symmetry B1G KE= 4.245672367111D-61 Symmetry B2G KE= 3.969174040717D-61 Symmetry B3G KE= 3.641994750267D-61 Symmetry AU KE= 1.146873185737D-61 Symmetry B1U KE= 1.872430888848D+00 Symmetry B2U KE= 1.872430888848D+00 Symmetry B3U KE= 1.872430888848D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -15.674305 22.152437 2 (A1G)--O -1.151870 2.230487 3 (T1U)--O -0.567555 1.872431 4 (T1U)--O -0.567555 1.872431 5 (T1U)--O -0.567555 1.872431 6 (A1G)--V 0.120580 0.314654 7 (T1U)--V 0.129871 0.210050 8 (T1U)--V 0.129871 0.210050 9 (T1U)--V 0.129871 0.210050 10 (T2G)--V 0.448682 0.507728 11 (T2G)--V 0.448682 0.507728 12 (EG)--V 0.448682 0.507728 13 (T2G)--V 0.448682 0.507728 14 (EG)--V 0.448682 0.507728 15 (T1U)--V 0.727749 1.511531 16 (T1U)--V 0.727749 1.511531 17 (T1U)--V 0.727749 1.511531 18 (A1G)--V 0.963240 2.318360 19 V 1.478099 1.577357 20 V 1.478099 1.577357 21 V 1.478099 1.577357 22 (A2U)--V 1.478099 1.577357 23 V 1.478099 1.577357 24 V 1.478099 1.577357 25 V 1.478099 1.577357 26 (EG)--V 1.491040 1.955371 27 (EG)--V 1.491040 1.955371 28 (T2G)--V 1.491040 1.955371 29 (T2G)--V 1.491040 1.955371 30 (T2G)--V 1.491040 1.955371 31 (T1U)--V 3.275768 7.351513 32 (T1U)--V 3.275768 7.351513 33 (T1U)--V 3.275768 7.351513 34 V 4.828583 5.596910 35 V 4.828583 5.596910 36 V 4.828583 5.596910 37 V 4.828583 5.596910 38 V 4.828583 5.596910 39 V 4.828583 5.596910 40 (A2U)--V 4.828583 5.596910 41 (EG)--V 4.977392 6.867375 42 (EG)--V 4.977392 6.867375 43 (T2G)--V 4.977392 6.867375 44 (T2G)--V 4.977392 6.867375 45 (T2G)--V 4.977392 6.867375 46 (A1G)--V 6.286737 19.782785 Total kinetic energy from orbitals= 6.000043353411D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 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 N(14) 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 Wed Apr 3 23:40:38 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\Aug-CC-pVTZ\N1(4)\LOOS\03-Apr-20 19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,4\N\\Version=ES 64L-G09RevD.01\State=4-A1G\HF=-54.3976095\MP2=-54.4981172\MP3=-54.5128 191\PUHF=-54.3976095\PMP2-0=-54.4981172\MP4SDQ=-54.514221\CCSD=-54.514 1838\CCSD(T)=-54.5167786\RMSD=9.157e-09\PG=OH [O(N1)]\\@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 3 23:40:38 2019.