Entering Gaussian System, Link 0=g09 Input=NH.inp Output=NH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-130686.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 130687. 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 08:27:09 2019, MaxMem= 13421772800 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 N H 1 RNH Variables: RNH 1.04473 NAtoms= 2 NQM= 2 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 IAtWgt= 14 1 AtmWgt= 14.0030740 1.0078250 NucSpn= 2 1 AtZEff= 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 NMagM= 0.4037610 2.7928460 AtZNuc= 7.0000000 1.0000000 Leave Link 101 at Fri Apr 5 08:27:09 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 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.044733 --------------------------------------------------------------------- Stoichiometry HN(3) Framework group C*V[C*(HN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.130592 2 1 0 0.000000 0.000000 -0.914141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012 Leave Link 202 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 0.2 (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 41 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255 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 0.246782359255 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 0.246782359255 0.1293000000D+01 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.246782359255 0.1787000000D+00 0.1000000000D+01 Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.246782359255 0.5760000000D-01 0.1000000000D+01 Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.246782359255 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 0.246782359255 0.5550000000D+00 0.1000000000D+01 Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.246782359255 0.1725000000D+00 0.1000000000D+01 Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.246782359255 0.4910000000D-01 0.1000000000D+01 Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.246782359255 0.1654000000D+01 0.1000000000D+01 Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.246782359255 0.4690000000D+00 0.1000000000D+01 Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.246782359255 0.1510000000D+00 0.1000000000D+01 Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.246782359255 0.1093000000D+01 0.1000000000D+01 Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.246782359255 0.3640000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -1.727476514787 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 0.000000000000 -1.727476514787 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.727476514787 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.727476514787 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -1.727476514787 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -1.727476514787 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -1.727476514787 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -1.727476514787 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -1.727476514787 0.2470000000D+00 0.1000000000D+01 There are 37 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. 69 basis functions, 99 primitive gaussians, 80 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 3.5456343097 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= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 0.9 (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= 69 RedAO= T EigKep= 9.67D-04 NBF= 30 7 16 16 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 Leave Link 302 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 08:27:10 2019, MaxMem= 13421772800 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+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= -54.8604176140433 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 3-SG. Leave Link 401 at Fri Apr 5 08:27:10 2019, MaxMem= 13421772800 cpu: 5.0 (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=4925458. IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505 LenX= 13420219505 LenY= 13420212664 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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -54.9585313387698 DIIS: error= 3.86D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -54.9585313387698 IErMin= 1 ErrMin= 3.86D-02 ErrMax= 3.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-02 BMatP= 7.24D-02 IDIUse=3 WtCom= 6.14D-01 WtEn= 3.86D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.186 Goal= None Shift= 0.000 GapD= 0.186 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.90D-03 MaxDP=4.38D-02 OVMax= 6.71D-02 Cycle 2 Pass 1 IDiag 1: E= -54.9651291359160 Delta-E= -0.006597797146 Rises=F Damp=T DIIS: error= 2.07D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -54.9651291359160 IErMin= 2 ErrMin= 2.07D-02 ErrMax= 2.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 7.24D-02 IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01 Coeff-Com: -0.962D+00 0.196D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.763D+00 0.176D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.95D-03 MaxDP=5.46D-02 DE=-6.60D-03 OVMax= 1.16D-01 Cycle 3 Pass 1 IDiag 1: E= -54.9645392786189 Delta-E= 0.000589857297 Rises=F Damp=F DIIS: error= 1.37D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -54.9651291359160 IErMin= 3 ErrMin= 1.37D-02 ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-03 BMatP= 1.97D-02 IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 Coeff-Com: -0.622D+00 0.119D+01 0.431D+00 Coeff-En: 0.000D+00 0.525D+00 0.475D+00 Coeff: -0.537D+00 0.110D+01 0.437D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=4.33D-02 DE= 5.90D-04 OVMax= 7.53D-02 Cycle 4 Pass 1 IDiag 1: E= -54.9737443450190 Delta-E= -0.009205066400 Rises=F Damp=F DIIS: error= 3.11D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -54.9737443450190 IErMin= 4 ErrMin= 3.11D-03 ErrMax= 3.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-04 BMatP= 5.52D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.11D-02 Coeff-Com: -0.322D+00 0.597D+00 0.878D-01 0.637D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.312D+00 0.579D+00 0.851D-01 0.648D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=3.96D-03 DE=-9.21D-03 OVMax= 1.00D-02 Cycle 5 Pass 1 IDiag 1: E= -54.9741939952829 Delta-E= -0.000449650264 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -54.9741939952829 IErMin= 5 ErrMin= 2.05D-03 ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 3.64D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02 Coeff-Com: 0.367D-01-0.679D-01-0.125D+00-0.672D+00 0.183D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.360D-01-0.666D-01-0.122D+00-0.658D+00 0.181D+01 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=2.77D-04 MaxDP=8.26D-03 DE=-4.50D-04 OVMax= 1.81D-02 Cycle 6 Pass 1 IDiag 1: E= -54.9744435788464 Delta-E= -0.000249583564 Rises=F Damp=F DIIS: error= 2.82D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -54.9744435788464 IErMin= 6 ErrMin= 2.82D-04 ErrMax= 2.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 1.19D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: 0.460D-01-0.858D-01 0.115D-01 0.108D-01-0.114D+00 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.459D-01-0.856D-01 0.115D-01 0.108D-01-0.114D+00 0.113D+01 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=9.45D-04 DE=-2.50D-04 OVMax= 1.12D-03 Cycle 7 Pass 1 IDiag 1: E= -54.9744470480341 Delta-E= -0.000003469188 Rises=F Damp=F DIIS: error= 2.75D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -54.9744470480341 IErMin= 7 ErrMin= 2.75D-04 ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 4.74D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 Coeff-Com: 0.138D-01-0.260D-01 0.219D-02 0.272D-01 0.148D-01 0.310D-01 Coeff-Com: 0.937D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.138D-01-0.259D-01 0.218D-02 0.271D-01 0.148D-01 0.309D-01 Coeff: 0.937D+00 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=2.83D-05 MaxDP=6.09D-04 DE=-3.47D-06 OVMax= 1.45D-03 Cycle 8 Pass 1 IDiag 1: E= -54.9744508883654 Delta-E= -0.000003840331 Rises=F Damp=F DIIS: error= 7.71D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -54.9744508883654 IErMin= 8 ErrMin= 7.71D-05 ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-02-0.560D-02-0.790D-03 0.930D-02 0.274D-01-0.110D+00 Coeff-Com: 0.231D+00 0.846D+00 Coeff: 0.293D-02-0.560D-02-0.790D-03 0.930D-02 0.274D-01-0.110D+00 Coeff: 0.231D+00 0.846D+00 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=3.30D-04 DE=-3.84D-06 OVMax= 5.36D-04 Cycle 9 Pass 1 IDiag 1: E= -54.9744513002659 Delta-E= -0.000000411900 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -54.9744513002659 IErMin= 9 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-09 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-04 0.150D-03-0.250D-03-0.223D-02 0.274D-02 0.329D-02 Coeff-Com: -0.785D-01-0.619D-01 0.114D+01 Coeff: -0.786D-04 0.150D-03-0.250D-03-0.223D-02 0.274D-02 0.329D-02 Coeff: -0.785D-01-0.619D-01 0.114D+01 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=5.46D-05 DE=-4.12D-07 OVMax= 1.36D-04 Cycle 10 Pass 1 IDiag 1: E= -54.9744513181691 Delta-E= -0.000000017903 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -54.9744513181691 IErMin=10 ErrMin= 4.43D-07 ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 9.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-04 0.348D-04 0.516D-04-0.901D-04-0.160D-02 0.571D-02 Coeff-Com: -0.340D-02-0.381D-01-0.187D-01 0.106D+01 Coeff: -0.173D-04 0.348D-04 0.516D-04-0.901D-04-0.160D-02 0.571D-02 Coeff: -0.340D-02-0.381D-01-0.187D-01 0.106D+01 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=5.98D-08 MaxDP=1.17D-06 DE=-1.79D-08 OVMax= 2.42D-06 Cycle 11 Pass 1 IDiag 1: E= -54.9744513181863 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -54.9744513181863 IErMin=11 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-13 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-05-0.225D-05-0.112D-04-0.299D-04 0.186D-03-0.601D-03 Coeff-Com: 0.130D-02 0.526D-02-0.199D-01-0.116D+00 0.113D+01 Coeff: 0.118D-05-0.225D-05-0.112D-04-0.299D-04 0.186D-03-0.601D-03 Coeff: 0.130D-02 0.526D-02-0.199D-01-0.116D+00 0.113D+01 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=6.69D-07 DE=-1.72D-11 OVMax= 1.22D-06 Cycle 12 Pass 1 IDiag 1: E= -54.9744513181878 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -54.9744513181878 IErMin=12 ErrMin= 1.93D-08 ErrMax= 1.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-14 BMatP= 7.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-06-0.604D-06 0.160D-05 0.113D-04 0.899D-05-0.528D-04 Coeff-Com: -0.107D-04 0.134D-03 0.260D-02-0.112D-01-0.137D+00 0.115D+01 Coeff: 0.254D-06-0.604D-06 0.160D-05 0.113D-04 0.899D-05-0.528D-04 Coeff: -0.107D-04 0.134D-03 0.260D-02-0.112D-01-0.137D+00 0.115D+01 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=9.25D-08 DE=-1.49D-12 OVMax= 1.55D-07 SCF Done: E(ROHF) = -54.9744513182 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0012 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 5.490758277112D+01 PE=-1.364644233232D+02 EE= 2.303675492425D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Fri Apr 5 08:27:10 2019, MaxMem= 13421772800 cpu: 15.0 (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 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 2.53D-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 1.71D-04 Largest core mixing into a valence orbital is 2.23D-05 Largest valence mixing into a core orbital is 2.28D-04 Largest core mixing into a valence orbital is 6.20D-05 Range of M.O.s used for correlation: 2 69 NBasis= 69 NAE= 5 NBE= 3 NFC= 1 NFV= 0 NROrb= 68 NOA= 4 NOB= 2 NVA= 64 NVB= 66 **** Warning!!: The largest alpha MO coefficient is 0.12585015D+02 **** Warning!!: The largest beta MO coefficient is 0.12677443D+02 Singles contribution to E2= -0.4702182364D-02 Leave Link 801 at Fri Apr 5 08:27:11 2019, MaxMem= 13421772800 cpu: 6.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 13421461772 LASXX= 152996 LTotXX= 152996 LenRXX= 152996 LTotAB= 162102 MaxLAS= 881280 LenRXY= 881280 NonZer= 931872 LenScr= 1966080 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 3000356 MaxDsk= -1 SrtSym= F 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= 2 MOrb= 2 LenV= 13421461772 LASXX= 79921 LTotXX= 79921 LenRXX= 440640 LTotAB= 75258 MaxLAS= 440640 LenRXY= 75258 NonZer= 465936 LenScr= 1310720 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1826618 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 2. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8119474090D-02 E2= -0.2970326317D-01 alpha-beta T2 = 0.2978087703D-01 E2= -0.1099159138D+00 beta-beta T2 = 0.1046683165D-02 E2= -0.3612756484D-02 ANorm= 0.1020557759D+01 E2 = -0.1479341158D+00 EUMP2 = -0.55122385434004D+02 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.54974451318D+02 E(PMP2)= -0.55122385434D+02 Leave Link 804 at Fri Apr 5 08:27:12 2019, MaxMem= 13421772800 cpu: 16.5 (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=4865973. 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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. MP4(R+Q)= 0.19497453D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.9245739D-02 conv= 1.00D-05. RLE energy= -0.1450481787 E3= -0.16594344D-01 EROMP3= -0.55138979778D+02 E4(SDQ)= -0.13970349D-02 ROMP4(SDQ)= -0.55140376813D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.14498723 E(Corr)= -55.119438553 NORM(A)= 0.10195258D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.1311344D-01 conv= 1.00D-05. RLE energy= -0.1479334799 DE(Corr)= -0.16123685 E(CORR)= -55.135688163 Delta=-1.62D-02 NORM(A)= 0.10204760D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 9.8816887D-02 conv= 1.00D-05. RLE energy= -0.1550603872 DE(Corr)= -0.16185430 E(CORR)= -55.136305614 Delta=-6.17D-04 NORM(A)= 0.10232581D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 6.1451456D-02 conv= 1.00D-05. RLE energy= -0.1714442432 DE(Corr)= -0.16350771 E(CORR)= -55.137959026 Delta=-1.65D-03 NORM(A)= 0.10314377D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.8390886D-02 conv= 1.00D-05. RLE energy= -0.1664789089 DE(Corr)= -0.16739662 E(CORR)= -55.141847943 Delta=-3.89D-03 NORM(A)= 0.10288172D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.2470832D-03 conv= 1.00D-05. RLE energy= -0.1662155910 DE(Corr)= -0.16626667 E(CORR)= -55.140717989 Delta= 1.13D-03 NORM(A)= 0.10287007D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 6.4101960D-04 conv= 1.00D-05. RLE energy= -0.1662224585 DE(Corr)= -0.16621395 E(CORR)= -55.140665271 Delta= 5.27D-05 NORM(A)= 0.10287072D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.2274466D-04 conv= 1.00D-05. RLE energy= -0.1662136083 DE(Corr)= -0.16621725 E(CORR)= -55.140668567 Delta=-3.30D-06 NORM(A)= 0.10286987D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 9.1311396D-05 conv= 1.00D-05. RLE energy= -0.1662141273 DE(Corr)= -0.16621390 E(CORR)= -55.140665220 Delta= 3.35D-06 NORM(A)= 0.10286988D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 4.4437804D-05 conv= 1.00D-05. RLE energy= -0.1662140343 DE(Corr)= -0.16621412 E(CORR)= -55.140665436 Delta=-2.16D-07 NORM(A)= 0.10286990D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.7055161D-05 conv= 1.00D-05. RLE energy= -0.1662144632 DE(Corr)= -0.16621421 E(CORR)= -55.140665532 Delta=-9.54D-08 NORM(A)= 0.10286996D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 5.9692569D-06 conv= 1.00D-05. RLE energy= -0.1662144565 DE(Corr)= -0.16621444 E(CORR)= -55.140665760 Delta=-2.28D-07 NORM(A)= 0.10286996D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.7228010D-06 conv= 1.00D-05. RLE energy= -0.1662144419 DE(Corr)= -0.16621444 E(CORR)= -55.140665761 Delta=-1.32D-09 NORM(A)= 0.10286996D+01 CI/CC converged in 13 iterations to DelEn=-1.32D-09 Conv= 1.00D-07 ErrA1= 2.72D-06 Conv= 1.00D-05 Largest amplitude= 2.82D-02 Time for triples= 1985.88 seconds. T4(CCSD)= -0.43882041D-02 T5(CCSD)= 0.30775357D-04 CCSD(T)= -0.55145023190D+02 Discarding MO integrals. Leave Link 913 at Fri Apr 5 08:28:46 2019, MaxMem= 13421772800 cpu: 2179.4 (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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) The electronic state is 3-SG. Alpha occ. eigenvalues -- -15.64116 -1.15734 -0.58769 -0.53786 -0.53786 Alpha virt. eigenvalues -- 0.02942 0.12650 0.12650 0.12670 0.16045 Alpha virt. eigenvalues -- 0.23630 0.26242 0.26242 0.41355 0.44935 Alpha virt. eigenvalues -- 0.44935 0.49972 0.55413 0.55413 0.74804 Alpha virt. eigenvalues -- 0.74804 0.75955 0.79827 0.91034 0.91034 Alpha virt. eigenvalues -- 0.94492 0.94492 0.99066 1.31559 1.31853 Alpha virt. eigenvalues -- 1.31853 1.48342 1.48342 1.50766 1.50766 Alpha virt. eigenvalues -- 1.67639 1.70381 1.70381 1.75342 1.75342 Alpha virt. eigenvalues -- 2.09717 2.17279 2.18746 2.18746 3.20003 Alpha virt. eigenvalues -- 3.42509 3.42509 3.89192 3.89192 3.97964 Alpha virt. eigenvalues -- 4.06018 4.06018 4.53315 4.69197 4.69197 Alpha virt. eigenvalues -- 4.84069 4.84069 4.91723 5.00621 5.00621 Alpha virt. eigenvalues -- 5.09148 5.09148 5.27299 5.27299 5.90460 Alpha virt. eigenvalues -- 5.90460 6.01284 6.27458 11.60726 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.64116 -1.15734 -0.58769 -0.53786 -0.53786 1 1 N 1S 0.97802 -0.19419 -0.08189 0.00000 0.00000 2 2S -0.01025 0.48764 0.22966 0.00000 0.00000 3 3S 0.04177 0.12873 0.06461 0.00000 0.00000 4 4S 0.00250 0.32299 0.28209 0.00000 0.00000 5 5S 0.00008 0.02420 0.04365 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.35725 7 6PY 0.00000 0.00000 0.00000 0.35725 0.00000 8 6PZ -0.00206 -0.06365 0.26846 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.48345 10 7PY 0.00000 0.00000 0.00000 0.48345 0.00000 11 7PZ 0.00211 -0.09117 0.33946 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.32845 13 8PY 0.00000 0.00000 0.00000 0.32845 0.00000 14 8PZ -0.00041 -0.04390 0.20849 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.02222 16 9PY 0.00000 0.00000 0.00000 0.02222 0.00000 17 9PZ -0.00022 -0.00374 0.01181 0.00000 0.00000 18 10D 0 0.00024 0.00790 -0.01302 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00687 20 10D-1 0.00000 0.00000 0.00000 -0.00687 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00061 0.01893 -0.02217 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01443 25 11D-1 0.00000 0.00000 0.00000 -0.01443 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00017 0.00379 -0.00510 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00863 30 12D-1 0.00000 0.00000 0.00000 -0.00863 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 -0.00001 -0.00236 0.00115 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00252 35 13F-1 0.00000 0.00000 0.00000 -0.00252 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 0.00016 -0.00336 0.00038 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00357 42 14F-1 0.00000 0.00000 0.00000 -0.00357 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 47 2 H 1S 0.00046 0.12131 -0.14489 0.00000 0.00000 48 2S 0.00196 0.12124 -0.25353 0.00000 0.00000 49 3S -0.00114 -0.02535 -0.10042 0.00000 0.00000 50 4S 0.00006 -0.00358 -0.00204 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00854 52 5PY 0.00000 0.00000 0.00000 0.00854 0.00000 53 5PZ 0.00011 0.01464 -0.01187 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00000 0.02550 55 6PY 0.00000 0.00000 0.00000 0.02550 0.00000 56 6PZ 0.00143 0.00754 -0.01933 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00710 58 7PY 0.00000 0.00000 0.00000 0.00710 0.00000 59 7PZ -0.00013 -0.01635 0.00640 0.00000 0.00000 60 8D 0 -0.00017 0.00344 -0.00503 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00413 62 8D-1 0.00000 0.00000 0.00000 0.00413 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00059 -0.00324 0.00423 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00696 67 9D-1 0.00000 0.00000 0.00000 0.00696 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.02942 0.12650 0.12650 0.12670 0.16045 1 1 N 1S -0.02097 0.00763 0.00000 0.00000 0.05905 2 2S 0.06054 0.02790 0.00000 0.00000 -0.14022 3 3S 0.01138 0.00762 0.00000 0.00000 -0.06506 4 4S 0.80156 -1.47159 0.00000 0.00000 1.78290 5 5S 2.14199 -3.19140 0.00000 0.00000 5.24917 6 6PX 0.00000 0.00000 0.00000 -0.08067 0.00000 7 6PY 0.00000 0.00000 -0.08067 0.00000 0.00000 8 6PZ -0.02429 -0.08496 0.00000 0.00000 0.04225 9 7PX 0.00000 0.00000 0.00000 -0.05672 0.00000 10 7PY 0.00000 0.00000 -0.05672 0.00000 0.00000 11 7PZ -0.08408 0.01680 0.00000 0.00000 -0.07397 12 8PX 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0.01171 0.01171 0.00000 0.01171 55 6PY 0.01171 0.01171 0.00000 0.01171 56 6PZ 0.00364 0.00182 0.00182 0.00000 57 7PX 0.00331 0.00331 0.00000 0.00331 58 7PY 0.00331 0.00331 0.00000 0.00331 59 7PZ -0.00827 -0.00413 -0.00413 0.00000 60 8D 0 0.00161 0.00081 0.00081 0.00000 61 8D+1 0.00106 0.00106 0.00000 0.00106 62 8D-1 0.00106 0.00106 0.00000 0.00106 63 8D+2 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00134 0.00067 0.00067 0.00000 66 9D+1 0.00378 0.00378 0.00000 0.00378 67 9D-1 0.00378 0.00378 0.00000 0.00378 68 9D+2 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 N 7.042831 0.233641 2 H 0.233641 0.489887 Atomic-Atomic Spin Densities. 1 2 1 N 1.917106 0.040079 2 H 0.040079 0.002735 Mulliken charges and spin densities: 1 2 1 N -0.276472 1.957185 2 H 0.276472 0.042815 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 2.000000 Electronic spatial extent (au): = 17.1444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6094 Tot= 1.6094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3216 YY= -6.3216 ZZ= -5.8293 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1641 YY= -0.1641 ZZ= 0.3282 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2816 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3336 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3336 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.7520 YYYY= -5.7520 ZZZZ= -8.9861 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.9173 XXZZ= -2.7050 YYZZ= -2.7050 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.545634309682D+00 E-N=-1.364644232346D+02 KE= 5.490758277112D+01 Symmetry A1 KE= 5.131380580862D+01 Symmetry A2 KE= 7.752800279585D-53 Symmetry B1 KE= 1.796888481254D+00 Symmetry B2 KE= 1.796888481254D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.641158 22.139259 2 O -1.157340 1.940354 3 O -0.587689 1.577290 4 O -0.537858 1.796888 5 O -0.537858 1.796888 6 V 0.029421 0.073624 7 V 0.126495 0.208215 8 V 0.126495 0.196766 9 V 0.126698 0.196766 10 V 0.160447 0.365559 11 V 0.236296 0.404765 12 V 0.262420 0.332955 13 V 0.262420 0.332955 14 V 0.413547 0.898805 15 V 0.449349 0.505228 16 V 0.449349 0.505228 17 V 0.499715 0.662767 18 V 0.554132 0.632191 19 V 0.554132 0.632191 20 V 0.748035 1.193977 21 V 0.748035 1.424152 22 V 0.759545 1.424152 23 V 0.798272 1.575153 24 V 0.910336 0.971709 25 V 0.910336 0.971709 26 V 0.944922 1.110217 27 V 0.944922 1.110217 28 V 0.990661 1.561183 29 V 1.315594 1.941952 30 V 1.318532 1.671760 31 V 1.318532 1.671760 32 V 1.483424 1.577288 33 V 1.483424 1.577288 34 V 1.507657 1.944182 35 V 1.507657 1.944182 36 V 1.676386 1.881183 37 V 1.703809 1.849096 38 V 1.703809 1.849096 39 V 1.753425 1.860149 40 V 1.753425 1.860149 41 V 2.097167 2.773628 42 V 2.172795 3.784538 43 V 2.187462 2.702366 44 V 2.187462 2.702366 45 V 3.200030 4.441664 46 V 3.425091 7.071164 47 V 3.425091 7.071164 48 V 3.891916 4.234512 49 V 3.891916 4.234512 50 V 3.979638 7.137087 51 V 4.060176 4.740393 52 V 4.060176 4.740393 53 V 4.533150 5.700769 54 V 4.691972 5.362404 55 V 4.691972 5.362404 56 V 4.840694 5.596979 57 V 4.840694 5.596979 58 V 4.917229 6.742911 59 V 5.006207 6.874492 60 V 5.006207 6.874492 61 V 5.091482 5.820053 62 V 5.091482 5.820053 63 V 5.272988 6.931789 64 V 5.272988 6.931789 65 V 5.904602 6.820292 66 V 5.904602 6.820292 67 V 6.012838 7.914047 68 V 6.274581 9.451878 69 V 11.607261 27.943547 Total kinetic energy from orbitals= 5.850135973363D+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 2 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.153599 1.153599 -2.307199 2 Atom -0.104434 -0.104434 0.208868 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 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 -2.3072 -88.984 -31.752 -29.682 0.0000 0.0000 1.0000 1 N(14) Bbb 1.1536 44.492 15.876 14.841 1.0000 0.0000 0.0000 Bcc 1.1536 44.492 15.876 14.841 0.0000 1.0000 0.0000 Baa -0.1044 -55.721 -19.883 -18.587 1.0000 0.0000 0.0000 2 H(1) Bbb -0.1044 -55.721 -19.883 -18.587 0.0000 1.0000 0.0000 Bcc 0.2089 111.442 39.765 37.173 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 08:28:46 2019, MaxMem= 13421772800 cpu: 8.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H1N1(3)\LOOS\05-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447 328\\Version=ES64L-G09RevD.01\State=3-SG\HF=-54.9744513\MP2=-55.122385 4\MP3=-55.1389798\PUHF=-54.9744513\PMP2-0=-55.1223854\MP4SDQ=-55.14037 68\CCSD=-55.1406658\CCSD(T)=-55.1450232\RMSD=3.436e-09\PG=C*V [C*(H1N1 )]\\@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 37 minutes 22.9 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 08:28:46 2019.