Entering Gaussian System, Link 0=g09 Input=N2.inp Output=N2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192895.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192896. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 03:57:10 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 NN Variables: NN 1.09879 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 14 AtmWgt= 14.0030740 14.0030740 NucSpn= 2 2 AtZEff= 0.0000000 0.0000000 NQMom= 2.0440000 2.0440000 NMagM= 0.4037610 0.4037610 AtZNuc= 7.0000000 7.0000000 Leave Link 101 at Wed Mar 27 03:57:10 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.098792 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.549396 2 7 0 0.000000 0.000000 -0.549396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039 Leave Link 202 at Wed Mar 27 03:57:10 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 52 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.038207789530 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 1.038207789530 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 1.038207789530 0.1293000000D+01 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.038207789530 0.1787000000D+00 0.1000000000D+01 Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.038207789530 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.038207789530 0.5550000000D+00 0.1000000000D+01 Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.038207789530 0.1725000000D+00 0.1000000000D+01 Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.038207789530 0.1654000000D+01 0.1000000000D+01 Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.038207789530 0.4690000000D+00 0.1000000000D+01 Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.038207789530 0.1093000000D+01 0.1000000000D+01 Atom N2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.038207789530 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 N2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.038207789530 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 N2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.038207789530 0.1293000000D+01 0.1000000000D+01 Atom N2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.038207789530 0.1787000000D+00 0.1000000000D+01 Atom N2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.038207789530 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 Atom N2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.038207789530 0.5550000000D+00 0.1000000000D+01 Atom N2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.038207789530 0.1725000000D+00 0.1000000000D+01 Atom N2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.038207789530 0.1654000000D+01 0.1000000000D+01 Atom N2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.038207789530 0.4690000000D+00 0.1000000000D+01 Atom N2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.038207789530 0.1093000000D+01 0.1000000000D+01 There are 16 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5983588710 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= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 03:57:10 2019, MaxMem= 33554432 cpu: 0.0 (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= 60 RedAO= T EigKep= 1.67D-03 NBF= 13 3 7 7 3 13 7 7 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7 Leave Link 302 at Wed Mar 27 03:57:10 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 03:57:10 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.72D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -108.960721134762 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PHIU) (PHIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Wed Mar 27 03:57:11 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3680155. IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773 LenX= 33078773 LenY= 33073432 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -108.946881208649 DIIS: error= 4.66D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -108.946881208649 IErMin= 1 ErrMin= 4.66D-02 ErrMax= 4.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 1.47D-01 IDIUse=3 WtCom= 5.34D-01 WtEn= 4.66D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.787 Goal= None Shift= 0.000 GapD= 0.787 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.15D-03 MaxDP=2.65D-02 OVMax= 4.47D-02 Cycle 2 Pass 1 IDiag 1: E= -108.982001436456 Delta-E= -0.035120227807 Rises=F Damp=F DIIS: error= 6.55D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -108.982001436456 IErMin= 2 ErrMin= 6.55D-03 ErrMax= 6.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-03 BMatP= 1.47D-01 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.55D-02 Coeff-Com: -0.426D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.398D-01 0.104D+01 Gap= 0.776 Goal= None Shift= 0.000 RMSDP=5.62D-04 MaxDP=1.22D-02 DE=-3.51D-02 OVMax= 1.24D-02 Cycle 3 Pass 1 IDiag 1: E= -108.983156735459 Delta-E= -0.001155299003 Rises=F Damp=F DIIS: error= 1.94D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -108.983156735459 IErMin= 3 ErrMin= 1.94D-03 ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.93D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 Coeff-Com: -0.155D-01 0.164D+00 0.852D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.152D-01 0.161D+00 0.855D+00 Gap= 0.773 Goal= None Shift= 0.000 RMSDP=8.10D-05 MaxDP=6.77D-04 DE=-1.16D-03 OVMax= 2.94D-03 Cycle 4 Pass 1 IDiag 1: E= -108.983247718568 Delta-E= -0.000090983109 Rises=F Damp=F DIIS: error= 4.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -108.983247718568 IErMin= 4 ErrMin= 4.54D-04 ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-06 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03 Coeff-Com: 0.453D-02-0.683D-01-0.206D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.451D-02-0.679D-01-0.205D+00 0.127D+01 Gap= 0.773 Goal= None Shift= 0.000 RMSDP=4.22D-05 MaxDP=5.27D-04 DE=-9.10D-05 OVMax= 9.96D-04 Cycle 5 Pass 1 IDiag 1: E= -108.983253653995 Delta-E= -0.000005935427 Rises=F Damp=F DIIS: error= 6.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -108.983253653995 IErMin= 5 ErrMin= 6.02D-05 ErrMax= 6.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 4.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.853D-04-0.444D-03 0.152D-02-0.656D-01 0.106D+01 Coeff: 0.853D-04-0.444D-03 0.152D-02-0.656D-01 0.106D+01 Gap= 0.773 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=6.91D-05 DE=-5.94D-06 OVMax= 9.99D-05 Cycle 6 Pass 1 IDiag 1: E= -108.983253706782 Delta-E= -0.000000052788 Rises=F Damp=F DIIS: error= 8.91D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -108.983253706782 IErMin= 6 ErrMin= 8.91D-06 ErrMax= 8.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-04 0.964D-03 0.319D-02-0.135D-01-0.151D+00 0.116D+01 Coeff: -0.572D-04 0.964D-03 0.319D-02-0.135D-01-0.151D+00 0.116D+01 Gap= 0.773 Goal= None Shift= 0.000 RMSDP=8.74D-07 MaxDP=1.61D-05 DE=-5.28D-08 OVMax= 1.83D-05 Cycle 7 Pass 1 IDiag 1: E= -108.983253708174 Delta-E= -0.000000001392 Rises=F Damp=F DIIS: error= 8.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -108.983253708174 IErMin= 7 ErrMin= 8.58D-07 ErrMax= 8.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.974D-05-0.192D-03-0.811D-03 0.447D-02 0.136D-01-0.234D+00 Coeff-Com: 0.122D+01 Coeff: 0.974D-05-0.192D-03-0.811D-03 0.447D-02 0.136D-01-0.234D+00 Coeff: 0.122D+01 Gap= 0.773 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=2.12D-06 DE=-1.39D-09 OVMax= 2.38D-06 Cycle 8 Pass 1 IDiag 1: E= -108.983253708196 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -108.983253708196 IErMin= 8 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-13 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-05 0.280D-04 0.138D-03-0.809D-03-0.947D-03 0.364D-01 Coeff-Com: -0.276D+00 0.124D+01 Coeff: -0.126D-05 0.280D-04 0.138D-03-0.809D-03-0.947D-03 0.364D-01 Coeff: -0.276D+00 0.124D+01 Gap= 0.773 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=4.31D-07 DE=-2.20D-11 OVMax= 3.09D-07 Cycle 9 Pass 1 IDiag 1: E= -108.983253708196 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.57D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -108.983253708196 IErMin= 9 ErrMin= 6.57D-09 ErrMax= 6.57D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-15 BMatP= 1.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-06-0.372D-05-0.165D-04 0.106D-03-0.976D-05-0.400D-02 Coeff-Com: 0.361D-01-0.222D+00 0.119D+01 Coeff: 0.174D-06-0.372D-05-0.165D-04 0.106D-03-0.976D-05-0.400D-02 Coeff: 0.361D-01-0.222D+00 0.119D+01 Gap= 0.773 Goal= None Shift= 0.000 RMSDP=1.60D-09 MaxDP=2.92D-08 DE=-2.27D-13 OVMax= 1.66D-08 SCF Done: E(ROHF) = -108.983253708 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.087615885296D+02 PE=-3.029998244106D+02 EE= 6.165662330188D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 03:57:11 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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= 1.72D-01 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 2.04D-04 Largest core mixing into a valence orbital is 4.68D-05 Largest valence mixing into a core orbital is 2.04D-04 Largest core mixing into a valence orbital is 4.68D-05 Range of M.O.s used for correlation: 3 60 NBasis= 60 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53 Singles contribution to E2= -0.6257944275D-17 Leave Link 801 at Wed Mar 27 03:57:12 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 5 LenV= 33264902 LASXX= 58091 LTotXX= 58091 LenRXX= 120489 LTotAB= 62398 MaxLAS= 414120 LenRXY= 0 NonZer= 178580 LenScr= 720896 LnRSAI= 414120 LnScr1= 1179648 LExtra= 0 Total= 2435153 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 5 LenV= 33264902 LASXX= 58091 LTotXX= 58091 LenRXX= 110009 LTotAB= 51918 MaxLAS= 414120 LenRXY= 0 NonZer= 168100 LenScr= 720896 LnRSAI= 414120 LnScr1= 1179648 LExtra= 0 Total= 2424673 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1564072617D-01 E2= -0.4793714908D-01 alpha-beta T2 = 0.8702686777D-01 E2= -0.2781060562D+00 beta-beta T2 = 0.1564072617D-01 E2= -0.4793714908D-01 ANorm= 0.1057500979D+01 E2 = -0.3739803543D+00 EUMP2 = -0.10935723406254D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.10898325371D+03 E(PMP2)= -0.10935723406D+03 Leave Link 804 at Wed Mar 27 03:57:12 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 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=3623783. 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= 1830 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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.17432103D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 7.9109002D-02 conv= 1.00D-05. RLE energy= -0.3646240967 E3= 0.78531289D-02 EROMP3= -0.10934938093D+03 E4(SDQ)= -0.82770599D-02 ROMP4(SDQ)= -0.10935765799D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.36438402 E(Corr)= -109.34763772 NORM(A)= 0.10539480D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.8878002D-01 conv= 1.00D-05. RLE energy= -0.3628745071 DE(Corr)= -0.35654424 E(CORR)= -109.33979795 Delta= 7.84D-03 NORM(A)= 0.10531658D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.0472027D-01 conv= 1.00D-05. RLE energy= -0.3685431333 DE(Corr)= -0.35980765 E(CORR)= -109.34306136 Delta=-3.26D-03 NORM(A)= 0.10559779D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.4719985D-01 conv= 1.00D-05. RLE energy= -0.3718623398 DE(Corr)= -0.36596640 E(CORR)= -109.34922011 Delta=-6.16D-03 NORM(A)= 0.10599583D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.1815284D-02 conv= 1.00D-05. RLE energy= -0.3721508577 DE(Corr)= -0.37224204 E(CORR)= -109.35549575 Delta=-6.28D-03 NORM(A)= 0.10601880D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.8932666D-03 conv= 1.00D-05. RLE energy= -0.3720781067 DE(Corr)= -0.37202697 E(CORR)= -109.35528068 Delta= 2.15D-04 NORM(A)= 0.10602096D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.3268657D-04 conv= 1.00D-05. RLE energy= -0.3720938621 DE(Corr)= -0.37209693 E(CORR)= -109.35535064 Delta=-7.00D-05 NORM(A)= 0.10602165D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.4083404D-04 conv= 1.00D-05. RLE energy= -0.3720953426 DE(Corr)= -0.37209506 E(CORR)= -109.35534877 Delta= 1.87D-06 NORM(A)= 0.10602169D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.0244607D-05 conv= 1.00D-05. RLE energy= -0.3720948675 DE(Corr)= -0.37209505 E(CORR)= -109.35534875 Delta= 1.31D-08 NORM(A)= 0.10602168D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.4842958D-06 conv= 1.00D-05. RLE energy= -0.3720952801 DE(Corr)= -0.37209518 E(CORR)= -109.35534889 Delta=-1.38D-07 NORM(A)= 0.10602171D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.8025495D-06 conv= 1.00D-05. RLE energy= -0.3720951777 DE(Corr)= -0.37209518 E(CORR)= -109.35534889 Delta= 3.71D-09 NORM(A)= 0.10602171D+01 CI/CC converged in 11 iterations to DelEn= 3.71D-09 Conv= 1.00D-07 ErrA1= 1.80D-06 Conv= 1.00D-05 Largest amplitude= 9.46D-02 Time for triples= 102.28 seconds. T4(CCSD)= -0.19370062D-01 T5(CCSD)= 0.84730977D-03 CCSD(T)= -0.10937387164D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 04:06:52 2019, MaxMem= 33554432 cpu: 108.6 (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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PHIU) (PHIU) (PIU) (PIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -15.68203 -15.67852 -1.46882 -0.77779 -0.63224 Alpha occ. eigenvalues -- -0.61155 -0.61155 Alpha virt. eigenvalues -- 0.16139 0.16139 0.42537 0.56199 0.56268 Alpha virt. eigenvalues -- 0.56268 0.67239 0.73178 0.73178 0.92481 Alpha virt. eigenvalues -- 1.04836 1.04836 1.08883 1.34225 1.34225 Alpha virt. eigenvalues -- 1.51249 1.51249 1.93241 1.94112 1.94112 Alpha virt. eigenvalues -- 2.24693 3.16589 3.16589 3.30301 3.50851 Alpha virt. eigenvalues -- 3.50851 3.75734 3.82836 3.82836 3.95874 Alpha virt. eigenvalues -- 3.95874 3.98666 3.98666 4.39126 4.44672 Alpha virt. eigenvalues -- 4.44672 4.77199 4.77199 4.88488 4.88488 Alpha virt. eigenvalues -- 4.90738 4.90738 5.02328 5.30732 5.30732 Alpha virt. eigenvalues -- 5.41875 5.41875 5.56140 6.17912 6.85576 Alpha virt. eigenvalues -- 6.85576 7.01132 16.68180 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -15.68203 -15.67852 -1.46882 -0.77779 -0.63224 1 1 N 1S 0.69144 0.69168 -0.15584 -0.13802 -0.04861 2 2S -0.00486 -0.00618 0.34238 0.36768 0.13124 3 3S 0.02993 0.02950 0.08931 0.10060 0.03741 4 4S 0.00125 0.00521 0.09797 0.30706 0.26917 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00184 -0.00127 -0.12592 0.11802 0.25755 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00029 0.00055 -0.12917 0.14894 0.30065 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.00005 -0.00158 -0.01672 0.07577 0.14970 14 8D 0 0.00048 0.00061 0.01999 -0.00342 -0.01814 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00041 0.00018 0.01882 -0.00793 -0.01608 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00023 -0.00038 -0.00751 -0.00023 0.00512 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 N 1S 0.69144 -0.69168 -0.15584 0.13802 -0.04861 32 2S -0.00486 0.00618 0.34238 -0.36768 0.13124 33 3S 0.02993 -0.02950 0.08931 -0.10060 0.03741 34 4S 0.00125 -0.00521 0.09797 -0.30706 0.26917 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PZ 0.00184 -0.00127 0.12592 0.11802 -0.25755 38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 6PZ -0.00029 0.00055 0.12917 0.14894 -0.30065 41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 7PZ 0.00005 -0.00158 0.01672 0.07577 -0.14970 44 8D 0 0.00048 -0.00061 0.01999 0.00342 -0.01814 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 -0.00041 -0.00018 0.01882 0.00793 -0.01608 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 -0.00023 -0.00038 0.00751 -0.00023 -0.00512 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.61155 -0.61155 0.16139 0.16139 0.42537 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.05349 2 2S 0.00000 0.00000 0.00000 0.00000 0.28430 3 3S 0.00000 0.00000 0.00000 0.00000 0.05068 4 4S 0.00000 0.00000 0.00000 0.00000 6.62647 5 5PX 0.00000 0.23121 0.23191 0.00000 0.00000 6 5PY 0.23121 0.00000 0.00000 0.23191 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.01765 8 6PX 0.00000 0.30523 0.29983 0.00000 0.00000 9 6PY 0.30523 0.00000 0.00000 0.29983 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.29987 11 7PX 0.00000 0.17870 0.71445 0.00000 0.00000 12 7PY 0.17870 0.00000 0.00000 0.71445 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -3.63834 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.01871 15 8D+1 0.00000 -0.01971 0.01346 0.00000 0.00000 16 8D-1 -0.01971 0.00000 0.00000 0.01346 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.30478 20 9D+1 0.00000 -0.03838 -0.00874 0.00000 0.00000 21 9D-1 -0.03838 0.00000 0.00000 -0.00874 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.02245 25 10F+1 0.00000 0.00815 0.00049 0.00000 0.00000 26 10F-1 0.00815 0.00000 0.00000 0.00049 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.05349 32 2S 0.00000 0.00000 0.00000 0.00000 -0.28430 33 3S 0.00000 0.00000 0.00000 0.00000 -0.05068 34 4S 0.00000 0.00000 0.00000 0.00000 -6.62647 35 5PX 0.00000 0.23121 -0.23191 0.00000 0.00000 36 5PY 0.23121 0.00000 0.00000 -0.23191 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.01765 38 6PX 0.00000 0.30523 -0.29983 0.00000 0.00000 39 6PY 0.30523 0.00000 0.00000 -0.29983 0.00000 40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.29987 41 7PX 0.00000 0.17870 -0.71445 0.00000 0.00000 42 7PY 0.17870 0.00000 0.00000 -0.71445 0.00000 43 7PZ 0.00000 0.00000 0.00000 0.00000 -3.63834 44 8D 0 0.00000 0.00000 0.00000 0.00000 0.01871 45 8D+1 0.00000 0.01971 0.01346 0.00000 0.00000 46 8D-1 0.01971 0.00000 0.00000 0.01346 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.00000 0.00000 0.00000 -0.30478 50 9D+1 0.00000 0.03838 -0.00874 0.00000 0.00000 51 9D-1 0.03838 0.00000 0.00000 -0.00874 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.02245 55 10F+1 0.00000 0.00815 -0.00049 0.00000 0.00000 56 10F-1 0.00815 0.00000 0.00000 -0.00049 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.56199 0.56268 0.56268 0.67239 0.73178 1 1 N 1S 0.02638 0.00000 0.00000 0.02199 0.00000 2 2S 0.08736 0.00000 0.00000 -0.87044 0.00000 3 3S 0.05551 0.00000 0.00000 -0.15392 0.00000 4 4S 0.25948 0.00000 0.00000 0.91697 0.00000 5 5PX 0.00000 -0.13859 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.13859 0.00000 -0.21367 7 5PZ -0.11891 0.00000 0.00000 -0.05153 0.00000 8 6PX 0.00000 -0.52041 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.52041 0.00000 -0.54104 10 6PZ -0.42583 0.00000 0.00000 -0.14321 0.00000 11 7PX 0.00000 0.70336 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.70336 0.00000 1.52237 13 7PZ 1.23568 0.00000 0.00000 -0.03707 0.00000 14 8D 0 0.04453 0.00000 0.00000 -0.00733 0.00000 15 8D+1 0.00000 0.01430 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.01430 0.00000 0.01422 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.11703 0.00000 0.00000 -0.13784 0.00000 20 9D+1 0.00000 0.07228 0.00000 0.00000 0.00000 21 9D-1 0.00000 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0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 10F-1 0.00013 57 10F+2 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.96485 0.98242 0.98242 0.00000 2 2S 0.98139 0.49069 0.49069 0.00000 3 3S 0.22774 0.11387 0.11387 0.00000 4 4S 0.58699 0.29349 0.29349 0.00000 5 5PX 0.24093 0.12047 0.12047 0.00000 6 5PY 0.24093 0.12047 0.12047 0.00000 7 5PZ 0.42635 0.21317 0.21317 0.00000 8 6PX 0.47138 0.23569 0.23569 0.00000 9 6PY 0.47138 0.23569 0.23569 0.00000 10 6PZ 0.63638 0.31819 0.31819 0.00000 11 7PX 0.25413 0.12706 0.12706 0.00000 12 7PY 0.25413 0.12706 0.12706 0.00000 13 7PZ 0.15526 0.07763 0.07763 0.00000 14 8D 0 0.00892 0.00446 0.00446 0.00000 15 8D+1 0.00506 0.00253 0.00253 0.00000 16 8D-1 0.00506 0.00253 0.00253 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.01037 0.00518 0.00518 0.00000 20 9D+1 0.02605 0.01302 0.01302 0.00000 21 9D-1 0.02605 0.01302 0.01302 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00176 0.00088 0.00088 0.00000 25 10F+1 0.00245 0.00123 0.00123 0.00000 26 10F-1 0.00245 0.00123 0.00123 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 31 2 N 1S 1.96485 0.98242 0.98242 0.00000 32 2S 0.98139 0.49069 0.49069 0.00000 33 3S 0.22774 0.11387 0.11387 0.00000 34 4S 0.58699 0.29349 0.29349 0.00000 35 5PX 0.24093 0.12047 0.12047 0.00000 36 5PY 0.24093 0.12047 0.12047 0.00000 37 5PZ 0.42635 0.21317 0.21317 0.00000 38 6PX 0.47138 0.23569 0.23569 0.00000 39 6PY 0.47138 0.23569 0.23569 0.00000 40 6PZ 0.63638 0.31819 0.31819 0.00000 41 7PX 0.25413 0.12706 0.12706 0.00000 42 7PY 0.25413 0.12706 0.12706 0.00000 43 7PZ 0.15526 0.07763 0.07763 0.00000 44 8D 0 0.00892 0.00446 0.00446 0.00000 45 8D+1 0.00506 0.00253 0.00253 0.00000 46 8D-1 0.00506 0.00253 0.00253 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.01037 0.00518 0.00518 0.00000 50 9D+1 0.02605 0.01302 0.01302 0.00000 51 9D-1 0.02605 0.01302 0.01302 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00176 0.00088 0.00088 0.00000 55 10F+1 0.00245 0.00123 0.00123 0.00000 56 10F-1 0.00245 0.00123 0.00123 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.219137 0.780863 2 N 0.780863 6.219137 Atomic-Atomic Spin Densities. 1 2 1 N 0.000000 0.000000 2 N 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 N 0.000000 0.000000 2 N 0.000000 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 0.000000 2 N 0.000000 0.000000 Electronic spatial extent (au): = 39.0353 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= -10.2801 YY= -10.2801 ZZ= -11.6467 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4555 YY= 0.4555 ZZ= -0.9111 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= -8.6293 YYYY= -8.6293 ZZZZ= -31.1664 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8764 XXZZ= -6.1610 YYZZ= -6.1610 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.359835887100D+01 E-N=-3.029998244524D+02 KE= 1.087615885296D+02 Symmetry AG KE= 5.340445425916D+01 Symmetry B1G KE= 4.639001668861D-34 Symmetry B2G KE=-3.009245287275D-20 Symmetry B3G KE=-1.938604251401D-20 Symmetry AU KE= 3.392685243425D-33 Symmetry B1U KE= 4.887504547808D+01 Symmetry B2U KE= 3.241044396158D+00 Symmetry B3U KE= 3.241044396158D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -15.682031 22.112688 2 (SGU)--O -15.678515 22.141920 3 (SGG)--O -1.468816 2.554145 4 (SGU)--O -0.777795 2.295603 5 (SGG)--O -0.632242 2.035394 6 (PIU)--O -0.611548 1.620522 7 (PIU)--O -0.611548 1.620522 8 (PIG)--V 0.161390 1.661864 9 (PIG)--V 0.161390 1.661864 10 (SGU)--V 0.425368 0.886038 11 (SGG)--V 0.561991 0.998836 12 (PIU)--V 0.562682 1.246771 13 (PIU)--V 0.562682 1.246771 14 (SGG)--V 0.672395 1.800706 15 (PIG)--V 0.731779 1.866969 16 (PIG)--V 0.731779 1.866969 17 (SGU)--V 0.924805 2.069646 18 (DLTG)--V 1.048359 1.507595 19 (DLTG)--V 1.048359 1.507595 20 (SGU)--V 1.088825 3.269980 21 (PIU)--V 1.342245 1.955485 22 (PIU)--V 1.342245 1.955485 23 (DLTU)--V 1.512495 1.886570 24 (DLTU)--V 1.512495 1.886570 25 (SGG)--V 1.932413 2.678831 26 (PIG)--V 1.941121 2.560352 27 (PIG)--V 1.941121 2.560352 28 (SGU)--V 2.246929 4.839440 29 (PIU)--V 3.165894 7.206601 30 (PIU)--V 3.165894 7.206601 31 (SGG)--V 3.303014 5.681838 32 (PIG)--V 3.508509 7.232716 33 (PIG)--V 3.508509 7.232716 34 (SGU)--V 3.757336 8.207071 35 (DLTG)--V 3.828358 4.686322 36 (DLTG)--V 3.828358 4.686322 37 (PHIU)--V 3.958738 4.695547 38 (PHIU)--V 3.958738 4.695547 39 (PIU)--V 3.986661 5.624660 40 (PIU)--V 3.986661 5.624660 41 (SGG)--V 4.391263 7.504382 42 (PHIG)--V 4.446717 5.188139 43 (PHIG)--V 4.446717 5.188139 44 (DLTG)--V 4.771992 6.581371 45 (DLTG)--V 4.771992 6.581371 46 (PIG)--V 4.884882 6.401402 47 (PIG)--V 4.884882 6.401402 48 (DLTU)--V 4.907377 6.760897 49 (DLTU)--V 4.907377 6.760897 50 (SGU)--V 5.023275 6.192324 51 (DLTU)--V 5.307322 6.128299 52 (DLTU)--V 5.307322 6.128299 53 (PIU)--V 5.418753 6.751898 54 (PIU)--V 5.418753 6.751898 55 (SGG)--V 5.561396 13.001353 56 (SGU)--V 6.179120 10.428350 57 (PIG)--V 6.855758 8.431610 58 (PIG)--V 6.855758 8.431610 59 (SGG)--V 7.011319 15.076792 60 (SGU)--V 16.681798 38.586384 Total kinetic energy from orbitals= 1.087615885296D+02 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 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 2 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 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 Mar 27 04:06:52 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\N2\LOOS\27-Mar-2019\0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\N\N,1,1.0987918\\Version= ES64L-G09RevD.01\State=1-SGG\HF=-108.9832537\MP2=-109.3572341\MP3=-109 .3493809\PUHF=-108.9832537\PMP2-0=-109.3572341\MP4SDQ=-109.357658\CCSD =-109.3553489\CCSD(T)=-109.3738716\RMSD=1.603e-09\PG=D*H [C*(N1.N1)]\\ @ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 1 minutes 50.9 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 04:06:52 2019.