Entering Gaussian System, Link 0=g09 Input=N2H4.inp Output=N2H4.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-108920.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 108921. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=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 Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 1.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 AA H 1 AH4 2 H4AA H 1 AH5 2 H5AA 3 H4AH5 1 H 2 AH4 1 H4AA 3 H4AAH7 0 H 2 AH5 1 H5AA 5 H4AH5 1 Variables: AA 1.43688 AH4 1.01893 AH5 1.01495 H4AA 111.61362 H5AA 106.79854 H4AH5 106.6473 H4AAH7 27.66512 NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 IAtWgt= 14 14 1 1 1 1 AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 2 2 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 1.4 (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 1.436877 3 1 0 0.947289 0.000000 -0.375319 4 1 0 -0.428970 0.871819 -0.293328 5 1 0 0.838991 0.439829 1.812196 6 1 0 0.024859 -0.971321 1.730205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.436877 0.000000 3 H 1.018931 2.044849 0.000000 4 H 1.014950 1.984362 1.631220 0.000000 5 H 2.044849 1.018931 2.233920 2.495510 0.000000 6 H 1.984362 1.014950 2.495510 2.774493 1.631220 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.718439 -0.079081 2 7 0 0.000000 -0.718439 -0.079081 3 1 0 0.226483 1.093757 0.840735 4 1 0 -0.949095 1.011767 -0.287171 5 1 0 -0.226483 -1.093757 0.840735 6 1 0 0.949095 -1.011767 -0.287171 --------------------------------------------------------------------- Rotational constants (GHZ): 143.2866596 24.3216295 24.2396954 Leave Link 202 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 78 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.357652065013 -0.149440791602 0.9046000000D+04 0.7017087426D-03 0.1357000000D+04 0.5402998803D-02 0.3093000000D+03 0.2747295103D-01 0.8773000000D+02 0.1035145797D+00 0.2856000000D+02 0.2795865786D+00 0.1021000000D+02 0.4513172405D+00 0.3838000000D+01 0.2806268749D+00 Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.357652065013 -0.149440791602 0.9046000000D+04 0.7774467966D-05 0.3093000000D+03 0.3007420716D-03 0.8773000000D+02 -0.2800165487D-02 0.2856000000D+02 -0.9897085049D-02 0.1021000000D+02 -0.1143311135D+00 0.3838000000D+01 -0.1181623826D+00 0.7466000000D+00 0.1097868854D+01 Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.357652065013 -0.149440791602 0.2248000000D+00 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.357652065013 -0.149440791602 0.6124000000D-01 0.1000000000D+01 Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.357652065013 -0.149440791602 0.1355000000D+02 0.5890567677D-01 0.2917000000D+01 0.3204611067D+00 0.7973000000D+00 0.7530420618D+00 Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.357652065013 -0.149440791602 0.2185000000D+00 0.1000000000D+01 Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.357652065013 -0.149440791602 0.5611000000D-01 0.1000000000D+01 Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.357652065013 -0.149440791602 0.8170000000D+00 0.1000000000D+01 Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.357652065013 -0.149440791602 0.2300000000D+00 0.1000000000D+01 Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 -1.357652065013 -0.149440791602 0.9046000000D+04 0.7017087426D-03 0.1357000000D+04 0.5402998803D-02 0.3093000000D+03 0.2747295103D-01 0.8773000000D+02 0.1035145797D+00 0.2856000000D+02 0.2795865786D+00 0.1021000000D+02 0.4513172405D+00 0.3838000000D+01 0.2806268749D+00 Atom N2 Shell 11 S 7 bf 25 - 25 0.000000000000 -1.357652065013 -0.149440791602 0.9046000000D+04 0.7774467966D-05 0.3093000000D+03 0.3007420716D-03 0.8773000000D+02 -0.2800165487D-02 0.2856000000D+02 -0.9897085049D-02 0.1021000000D+02 -0.1143311135D+00 0.3838000000D+01 -0.1181623826D+00 0.7466000000D+00 0.1097868854D+01 Atom N2 Shell 12 S 1 bf 26 - 26 0.000000000000 -1.357652065013 -0.149440791602 0.2248000000D+00 0.1000000000D+01 Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 -1.357652065013 -0.149440791602 0.6124000000D-01 0.1000000000D+01 Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 -1.357652065013 -0.149440791602 0.1355000000D+02 0.5890567677D-01 0.2917000000D+01 0.3204611067D+00 0.7973000000D+00 0.7530420618D+00 Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 -1.357652065013 -0.149440791602 0.2185000000D+00 0.1000000000D+01 Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 -1.357652065013 -0.149440791602 0.5611000000D-01 0.1000000000D+01 Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 -1.357652065013 -0.149440791602 0.8170000000D+00 0.1000000000D+01 Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 -1.357652065013 -0.149440791602 0.2300000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 47 - 47 0.427990445146 2.066901491959 1.588759742658 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 20 S 1 bf 48 - 48 0.427990445146 2.066901491959 1.588759742658 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 49 - 49 0.427990445146 2.066901491959 1.588759742658 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 50 - 52 0.427990445146 2.066901491959 1.588759742658 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 53 - 55 0.427990445146 2.066901491959 1.588759742658 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 24 S 3 bf 56 - 56 -1.793529597451 1.911962076662 -0.542674201445 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 25 S 1 bf 57 - 57 -1.793529597451 1.911962076662 -0.542674201445 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 26 S 1 bf 58 - 58 -1.793529597451 1.911962076662 -0.542674201445 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 27 P 1 bf 59 - 61 -1.793529597451 1.911962076662 -0.542674201445 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 28 P 1 bf 62 - 64 -1.793529597451 1.911962076662 -0.542674201445 0.1410000000D+00 0.1000000000D+01 Atom H5 Shell 29 S 3 bf 65 - 65 -0.427990445146 -2.066901491959 1.588759742658 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H5 Shell 30 S 1 bf 66 - 66 -0.427990445146 -2.066901491959 1.588759742658 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 31 S 1 bf 67 - 67 -0.427990445146 -2.066901491959 1.588759742658 0.2974000000D-01 0.1000000000D+01 Atom H5 Shell 32 P 1 bf 68 - 70 -0.427990445146 -2.066901491959 1.588759742658 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 33 P 1 bf 71 - 73 -0.427990445146 -2.066901491959 1.588759742658 0.1410000000D+00 0.1000000000D+01 Atom H6 Shell 34 S 3 bf 74 - 74 1.793529597451 -1.911962076662 -0.542674201445 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H6 Shell 35 S 1 bf 75 - 75 1.793529597451 -1.911962076662 -0.542674201445 0.1220000000D+00 0.1000000000D+01 Atom H6 Shell 36 S 1 bf 76 - 76 1.793529597451 -1.911962076662 -0.542674201445 0.2974000000D-01 0.1000000000D+01 Atom H6 Shell 37 P 1 bf 77 - 79 1.793529597451 -1.911962076662 -0.542674201445 0.7270000000D+00 0.1000000000D+01 Atom H6 Shell 38 P 1 bf 80 - 82 1.793529597451 -1.911962076662 -0.542674201445 0.1410000000D+00 0.1000000000D+01 There are 43 symmetry adapted cartesian basis functions of A symmetry. There are 43 symmetry adapted cartesian basis functions of B symmetry. There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. 82 basis functions, 130 primitive gaussians, 86 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4730057452 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= 6 NActive= 6 NUniq= 3 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 Thu Apr 4 19:11:20 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. One-electron integral symmetry used in STVInt NBasis= 82 RedAO= T EigKep= 2.65D-04 NBF= 41 41 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 41 41 Leave Link 302 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 3.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -111.360464158553 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 4.6 (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=8742708. IVT= 43574 IEndB= 43574 NGot= 13421772800 MDV= 13415927399 LenX= 13415927399 LenY= 13415919562 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -111.109295410010 DIIS: error= 2.92D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -111.109295410010 IErMin= 1 ErrMin= 2.92D-02 ErrMax= 2.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01 IDIUse=3 WtCom= 7.08D-01 WtEn= 2.92D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.413 Goal= None Shift= 0.000 GapD= 0.413 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.58D-03 MaxDP=9.27D-02 OVMax= 9.94D-02 Cycle 2 Pass 1 IDiag 1: E= -111.177380543181 Delta-E= -0.068085133171 Rises=F Damp=F DIIS: error= 1.81D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -111.177380543181 IErMin= 2 ErrMin= 1.81D-02 ErrMax= 1.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-02 BMatP= 1.29D-01 IDIUse=3 WtCom= 8.19D-01 WtEn= 1.81D-01 Coeff-Com: 0.281D+00 0.719D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.230D+00 0.770D+00 Gap= 0.467 Goal= None Shift= 0.000 RMSDP=1.61D-03 MaxDP=3.14D-02 DE=-6.81D-02 OVMax= 4.57D-02 Cycle 3 Pass 1 IDiag 1: E= -111.199370321062 Delta-E= -0.021989777881 Rises=F Damp=F DIIS: error= 3.52D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -111.199370321062 IErMin= 3 ErrMin= 3.52D-03 ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 2.72D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 Coeff-Com: -0.275D-01 0.138D+00 0.890D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.265D-01 0.133D+00 0.893D+00 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=3.55D-04 MaxDP=6.68D-03 DE=-2.20D-02 OVMax= 9.08D-03 Cycle 4 Pass 1 IDiag 1: E= -111.200554606684 Delta-E= -0.001184285622 Rises=F Damp=F DIIS: error= 4.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -111.200554606684 IErMin= 4 ErrMin= 4.83D-04 ErrMax= 4.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.83D-03 Coeff-Com: -0.220D-02-0.258D-01-0.738D-01 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.219D-02-0.256D-01-0.735D-01 0.110D+01 Gap= 0.448 Goal= None Shift= 0.000 RMSDP=7.66D-05 MaxDP=9.98D-04 DE=-1.18D-03 OVMax= 1.74D-03 Cycle 5 Pass 1 IDiag 1: E= -111.200582469048 Delta-E= -0.000027862364 Rises=F Damp=F DIIS: error= 9.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -111.200582469048 IErMin= 5 ErrMin= 9.72D-05 ErrMax= 9.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-07 BMatP= 1.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.427D-02-0.429D-01-0.216D+00 0.126D+01 Coeff: 0.193D-02-0.427D-02-0.429D-01-0.216D+00 0.126D+01 Gap= 0.448 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=4.90D-04 DE=-2.79D-05 OVMax= 8.52D-04 Cycle 6 Pass 1 IDiag 1: E= -111.200585520819 Delta-E= -0.000003051771 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -111.200585520819 IErMin= 6 ErrMin= 1.69D-05 ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 9.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-03 0.186D-02 0.148D-01 0.346D-01-0.392D+00 0.134D+01 Coeff: -0.492D-03 0.186D-02 0.148D-01 0.346D-01-0.392D+00 0.134D+01 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=7.79D-06 MaxDP=1.05D-04 DE=-3.05D-06 OVMax= 2.01D-04 Cycle 7 Pass 1 IDiag 1: E= -111.200585618798 Delta-E= -0.000000097979 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -111.200585618798 IErMin= 7 ErrMin= 2.68D-06 ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-10 BMatP= 2.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-04 0.712D-04 0.447D-03 0.354D-02-0.735D-02-0.107D+00 Coeff-Com: 0.111D+01 Coeff: -0.369D-04 0.712D-04 0.447D-03 0.354D-02-0.735D-02-0.107D+00 Coeff: 0.111D+01 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=8.25D-07 MaxDP=8.36D-06 DE=-9.80D-08 OVMax= 2.94D-05 Cycle 8 Pass 1 IDiag 1: E= -111.200585621344 Delta-E= -0.000000002546 Rises=F Damp=F DIIS: error= 7.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -111.200585621344 IErMin= 8 ErrMin= 7.55D-07 ErrMax= 7.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-11 BMatP= 8.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-04-0.989D-04-0.894D-03-0.321D-02 0.262D-01-0.751D-01 Coeff-Com: -0.131D+00 0.118D+01 Coeff: 0.307D-04-0.989D-04-0.894D-03-0.321D-02 0.262D-01-0.751D-01 Coeff: -0.131D+00 0.118D+01 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=2.31D-06 DE=-2.55D-09 OVMax= 1.00D-05 Cycle 9 Pass 1 IDiag 1: E= -111.200585621527 Delta-E= -0.000000000183 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -111.200585621527 IErMin= 9 ErrMin= 2.05D-07 ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 5.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-05 0.290D-04 0.271D-03 0.741D-03-0.739D-02 0.258D-01 Coeff-Com: 0.130D-01-0.380D+00 0.135D+01 Coeff: -0.829D-05 0.290D-04 0.271D-03 0.741D-03-0.739D-02 0.258D-01 Coeff: 0.130D-01-0.380D+00 0.135D+01 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=6.40D-07 DE=-1.83D-10 OVMax= 2.15D-06 Cycle 10 Pass 1 IDiag 1: E= -111.200585621532 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.10D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -111.200585621532 IErMin=10 ErrMin= 5.10D-08 ErrMax= 5.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-14 BMatP= 1.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-05-0.897D-05-0.843D-04-0.205D-03 0.225D-02-0.843D-02 Coeff-Com: 0.182D-03 0.114D+00-0.551D+00 0.144D+01 Coeff: 0.247D-05-0.897D-05-0.843D-04-0.205D-03 0.225D-02-0.843D-02 Coeff: 0.182D-03 0.114D+00-0.551D+00 0.144D+01 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.86D-07 DE=-5.20D-12 OVMax= 5.28D-07 Cycle 11 Pass 1 IDiag 1: E= -111.200585621533 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.63D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -111.200585621533 IErMin=11 ErrMin= 7.63D-09 ErrMax= 7.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-15 BMatP= 7.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-06 0.121D-05 0.126D-04 0.220D-04-0.311D-03 0.132D-02 Coeff-Com: -0.595D-03-0.171D-01 0.107D+00-0.459D+00 0.137D+01 Coeff: -0.338D-06 0.121D-05 0.126D-04 0.220D-04-0.311D-03 0.132D-02 Coeff: -0.595D-03-0.171D-01 0.107D+00-0.459D+00 0.137D+01 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=1.94D-09 MaxDP=2.53D-08 DE=-1.56D-12 OVMax= 8.63D-08 SCF Done: E(ROHF) = -111.200585622 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.109764934761D+02 PE=-3.439133173398D+02 EE= 8.026323249702D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 19:11:21 2019, MaxMem= 13421772800 cpu: 15.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 1.15D-04 Largest core mixing into a valence orbital is 3.33D-05 Largest valence mixing into a core orbital is 1.15D-04 Largest core mixing into a valence orbital is 3.33D-05 Range of M.O.s used for correlation: 3 82 NBasis= 82 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 80 NOA= 7 NOB= 7 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.19409693D+02 **** Warning!!: The largest beta MO coefficient is 0.19409693D+02 Singles contribution to E2= -0.1769385307D-15 Leave Link 801 at Thu Apr 4 19:11:21 2019, MaxMem= 13421772800 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 13421452145 LASXX= 835171 LTotXX= 835171 LenRXX= 1708411 LTotAB= 873240 MaxLAS= 1116640 LenRXY= 0 NonZer= 2543582 LenScr= 4325376 LnRSAI= 1116640 LnScr1= 2162688 LExtra= 0 Total= 9313115 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 7. (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= 7 LenV= 13421452145 LASXX= 835171 LTotXX= 835171 LenRXX= 1563146 LTotAB= 727975 MaxLAS= 1116640 LenRXY= 0 NonZer= 2398317 LenScr= 4128768 LnRSAI= 1116640 LnScr1= 2162688 LExtra= 0 Total= 8971242 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 7. (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 = 0.1452475884D-01 E2= -0.4530965224D-01 alpha-beta T2 = 0.8693937600D-01 E2= -0.2821481235D+00 beta-beta T2 = 0.1452475884D-01 E2= -0.4530965224D-01 ANorm= 0.1056403755D+01 E2 = -0.3727674280D+00 EUMP2 = -0.11157335304955D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11120058562D+03 E(PMP2)= -0.11157335305D+03 Leave Link 804 at Thu Apr 4 19:11:22 2019, MaxMem= 13421772800 cpu: 13.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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=8700552. 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= 3403 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= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.25501679D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 7.5279266D-02 conv= 1.00D-05. RLE energy= -0.3662410375 E3= -0.18858989D-01 EROMP3= -0.11159221204D+03 E4(SDQ)= -0.41275440D-02 ROMP4(SDQ)= -0.11159633958D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.36612474 E(Corr)= -111.56671036 NORM(A)= 0.10542287D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.5067347D-01 conv= 1.00D-05. RLE energy= -0.3694555917 DE(Corr)= -0.38459839 E(CORR)= -111.58518402 Delta=-1.85D-02 NORM(A)= 0.10550797D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.8926605D-01 conv= 1.00D-05. RLE energy= -0.3846972202 DE(Corr)= -0.38609830 E(CORR)= -111.58668392 Delta=-1.50D-03 NORM(A)= 0.10608721D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.7996579D-01 conv= 1.00D-05. RLE energy= -0.4039724559 DE(Corr)= -0.39140315 E(CORR)= -111.59198877 Delta=-5.30D-03 NORM(A)= 0.10715481D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.2416594D-01 conv= 1.00D-05. RLE energy= -0.3958963359 DE(Corr)= -0.39904305 E(CORR)= -111.59962867 Delta=-7.64D-03 NORM(A)= 0.10668942D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.2580578D-03 conv= 1.00D-05. RLE energy= -0.3959946693 DE(Corr)= -0.39593589 E(CORR)= -111.59652151 Delta= 3.11D-03 NORM(A)= 0.10669918D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.2732356D-03 conv= 1.00D-05. RLE energy= -0.3959881751 DE(Corr)= -0.39598943 E(CORR)= -111.59657506 Delta=-5.35D-05 NORM(A)= 0.10669998D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 6.2437725D-04 conv= 1.00D-05. RLE energy= -0.3959890356 DE(Corr)= -0.39599121 E(CORR)= -111.59657683 Delta=-1.77D-06 NORM(A)= 0.10670013D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.5488534D-04 conv= 1.00D-05. RLE energy= -0.3959890287 DE(Corr)= -0.39598820 E(CORR)= -111.59657382 Delta= 3.01D-06 NORM(A)= 0.10670031D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.0450508D-04 conv= 1.00D-05. RLE energy= -0.3959882230 DE(Corr)= -0.39598903 E(CORR)= -111.59657465 Delta=-8.37D-07 NORM(A)= 0.10670026D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.9723892D-05 conv= 1.00D-05. RLE energy= -0.3959887646 DE(Corr)= -0.39598866 E(CORR)= -111.59657429 Delta= 3.70D-07 NORM(A)= 0.10670028D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.5753015D-05 conv= 1.00D-05. RLE energy= -0.3959888137 DE(Corr)= -0.39598879 E(CORR)= -111.59657442 Delta=-1.30D-07 NORM(A)= 0.10670029D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.0259432D-06 conv= 1.00D-05. RLE energy= -0.3959888845 DE(Corr)= -0.39598885 E(CORR)= -111.59657447 Delta=-5.64D-08 NORM(A)= 0.10670029D+01 CI/CC converged in 13 iterations to DelEn=-5.64D-08 Conv= 1.00D-07 ErrA1= 8.03D-06 Conv= 1.00D-05 Largest amplitude= 2.79D-02 Time for triples= 3176.15 seconds. T4(CCSD)= -0.12251814D-01 T5(CCSD)= 0.41598127D-03 CCSD(T)= -0.11160841030D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:14:12 2019, MaxMem= 13421772800 cpu: 3942.9 (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 (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.58029 -15.57985 -1.25735 -1.01203 -0.67505 Alpha occ. eigenvalues -- -0.66693 -0.60463 -0.41626 -0.41278 Alpha virt. eigenvalues -- 0.03573 0.05118 0.05916 0.06349 0.15876 Alpha virt. eigenvalues -- 0.16190 0.17156 0.18059 0.19978 0.21777 Alpha virt. eigenvalues -- 0.21936 0.27593 0.28203 0.30147 0.34846 Alpha virt. eigenvalues -- 0.38572 0.40606 0.40620 0.44209 0.47109 Alpha virt. eigenvalues -- 0.47491 0.49272 0.53599 0.54772 0.61109 Alpha virt. eigenvalues -- 0.62638 0.65731 0.66051 0.66427 0.68707 Alpha virt. eigenvalues -- 0.75578 0.81451 0.84948 0.91384 0.94394 Alpha virt. eigenvalues -- 0.96036 0.96195 1.08302 1.11727 1.20745 Alpha virt. eigenvalues -- 1.25358 1.26603 1.43456 1.46407 1.46807 Alpha virt. eigenvalues -- 1.79689 1.81551 1.83197 1.97316 2.05390 Alpha virt. eigenvalues -- 2.08077 2.14893 2.18717 2.19918 2.24357 Alpha virt. eigenvalues -- 2.31434 2.33976 2.40754 2.44088 2.45208 Alpha virt. eigenvalues -- 2.50214 2.53020 2.62156 2.68657 2.80245 Alpha virt. eigenvalues -- 2.82217 3.08582 3.09690 3.25995 3.39520 Alpha virt. eigenvalues -- 3.42992 3.64087 3.74064 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.58029 -15.57985 -1.25735 -1.01203 -0.67505 1 1 N 1S 0.70522 0.70539 -0.14419 -0.13160 0.01214 2 2S 0.01256 0.01325 0.29691 0.27932 -0.02914 3 3S -0.00693 -0.01695 0.20580 0.28727 -0.06416 4 4S -0.00301 -0.00722 0.01530 0.03472 0.00185 5 5PX -0.00082 -0.00074 -0.02258 -0.05919 0.07925 6 5PY -0.00072 -0.00048 -0.07850 0.10675 0.15664 7 5PZ 0.00091 0.00084 0.02902 0.04461 0.29304 8 6PX 0.00115 0.00047 0.00970 -0.00159 0.01810 9 6PY 0.00038 0.00988 -0.05769 -0.04873 0.06807 10 6PZ -0.00074 -0.00113 -0.00532 -0.01256 0.13275 11 7PX 0.00011 0.00003 0.00021 -0.00133 -0.00856 12 7PY 0.00015 0.00205 -0.01042 -0.00968 -0.00017 13 7PZ -0.00029 0.00023 0.00267 0.00408 0.00985 14 8D 0 0.00013 0.00006 -0.00756 0.00580 0.02177 15 8D+1 0.00008 0.00001 0.00043 0.00218 -0.00092 16 8D-1 0.00006 0.00003 -0.00156 0.00437 -0.00298 17 8D+2 0.00024 0.00012 -0.01279 0.01148 0.00461 18 8D-2 -0.00003 -0.00002 -0.00016 -0.00089 0.00314 19 9D 0 0.00022 0.00132 -0.00831 -0.01666 -0.00072 20 9D+1 -0.00020 -0.00015 -0.00975 -0.01063 -0.00770 21 9D-1 -0.00002 0.00059 -0.01047 -0.00183 -0.00893 22 9D+2 0.00016 0.00242 -0.01592 -0.02698 0.00642 23 9D-2 -0.00026 -0.00007 0.00412 0.00480 -0.00637 24 2 N 1S 0.70522 -0.70539 -0.14419 0.13160 0.01214 25 2S 0.01256 -0.01325 0.29691 -0.27932 -0.02914 26 3S -0.00693 0.01695 0.20580 -0.28727 -0.06416 27 4S -0.00301 0.00722 0.01530 -0.03472 0.00185 28 5PX 0.00082 -0.00074 0.02258 -0.05919 -0.07925 29 5PY 0.00072 -0.00048 0.07850 0.10675 -0.15664 30 5PZ 0.00091 -0.00084 0.02902 -0.04461 0.29304 31 6PX -0.00115 0.00047 -0.00970 -0.00159 -0.01810 32 6PY -0.00038 0.00988 0.05769 -0.04873 -0.06807 33 6PZ -0.00074 0.00113 -0.00532 0.01256 0.13275 34 7PX -0.00011 0.00003 -0.00021 -0.00133 0.00856 35 7PY -0.00015 0.00205 0.01042 -0.00968 0.00017 36 7PZ -0.00029 -0.00023 0.00267 -0.00408 0.00985 37 8D 0 0.00013 -0.00006 -0.00756 -0.00580 0.02177 38 8D+1 -0.00008 0.00001 -0.00043 0.00218 0.00092 39 8D-1 -0.00006 0.00003 0.00156 0.00437 0.00298 40 8D+2 0.00024 -0.00012 -0.01279 -0.01148 0.00461 41 8D-2 -0.00003 0.00002 -0.00016 0.00089 0.00314 42 9D 0 0.00022 -0.00132 -0.00831 0.01666 -0.00072 43 9D+1 0.00020 -0.00015 0.00975 -0.01063 0.00770 44 9D-1 0.00002 0.00059 0.01047 -0.00183 0.00893 45 9D+2 0.00016 -0.00242 -0.01592 0.02698 0.00642 46 9D-2 -0.00026 0.00007 0.00412 -0.00480 -0.00637 47 3 H 1S -0.00014 0.00015 0.12440 0.18137 0.27308 48 2S 0.00311 0.00062 0.00423 0.05784 0.08627 49 3S 0.00040 -0.00012 -0.00267 0.00404 0.00061 50 4PX 0.00011 0.00012 -0.00677 -0.00909 -0.00459 51 4PY 0.00014 -0.00012 -0.00794 -0.00746 -0.00827 52 4PZ 0.00034 0.00027 -0.01940 -0.02395 -0.02262 53 5PX -0.00015 -0.00008 -0.00245 -0.00568 -0.00367 54 5PY -0.00064 -0.00052 0.00655 -0.01518 -0.00152 55 5PZ -0.00108 -0.00018 -0.00146 -0.01293 -0.00890 56 4 H 1S 0.00002 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5PZ 0.00000 0.00000 0.00000 0.00020 0.00000 81 82 81 5PY 0.00117 82 5PZ 0.00000 0.00057 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99902 0.99951 0.99951 0.00000 2 2S 0.75394 0.37697 0.37697 0.00000 3 3S 0.70230 0.35115 0.35115 0.00000 4 4S 0.05438 0.02719 0.02719 0.00000 5 5PX 0.83378 0.41689 0.41689 0.00000 6 5PY 0.64369 0.32185 0.32185 0.00000 7 5PZ 0.84348 0.42174 0.42174 0.00000 8 6PX 0.46633 0.23316 0.23316 0.00000 9 6PY 0.26943 0.13472 0.13472 0.00000 10 6PZ 0.48329 0.24165 0.24165 0.00000 11 7PX 0.03674 0.01837 0.01837 0.00000 12 7PY -0.00071 -0.00035 -0.00035 0.00000 13 7PZ 0.03235 0.01617 0.01617 0.00000 14 8D 0 0.01213 0.00606 0.00606 0.00000 15 8D+1 0.00039 0.00020 0.00020 0.00000 16 8D-1 0.00804 0.00402 0.00402 0.00000 17 8D+2 0.01584 0.00792 0.00792 0.00000 18 8D-2 0.00687 0.00344 0.00344 0.00000 19 9D 0 -0.01018 -0.00509 -0.00509 0.00000 20 9D+1 -0.00185 -0.00092 -0.00092 0.00000 21 9D-1 0.00130 0.00065 0.00065 0.00000 22 9D+2 -0.01375 -0.00687 -0.00687 0.00000 23 9D-2 0.00758 0.00379 0.00379 0.00000 24 2 N 1S 1.99902 0.99951 0.99951 0.00000 25 2S 0.75394 0.37697 0.37697 0.00000 26 3S 0.70230 0.35115 0.35115 0.00000 27 4S 0.05438 0.02719 0.02719 0.00000 28 5PX 0.83378 0.41689 0.41689 0.00000 29 5PY 0.64369 0.32185 0.32185 0.00000 30 5PZ 0.84348 0.42174 0.42174 0.00000 31 6PX 0.46633 0.23316 0.23316 0.00000 32 6PY 0.26943 0.13472 0.13472 0.00000 33 6PZ 0.48329 0.24165 0.24165 0.00000 34 7PX 0.03674 0.01837 0.01837 0.00000 35 7PY -0.00071 -0.00035 -0.00035 0.00000 36 7PZ 0.03235 0.01617 0.01617 0.00000 37 8D 0 0.01213 0.00606 0.00606 0.00000 38 8D+1 0.00039 0.00020 0.00020 0.00000 39 8D-1 0.00804 0.00402 0.00402 0.00000 40 8D+2 0.01584 0.00792 0.00792 0.00000 41 8D-2 0.00687 0.00344 0.00344 0.00000 42 9D 0 -0.01018 -0.00509 -0.00509 0.00000 43 9D+1 -0.00185 -0.00092 -0.00092 0.00000 44 9D-1 0.00130 0.00065 0.00065 0.00000 45 9D+2 -0.01375 -0.00687 -0.00687 0.00000 46 9D-2 0.00758 0.00379 0.00379 0.00000 47 3 H 1S 0.76032 0.38016 0.38016 0.00000 48 2S 0.14588 0.07294 0.07294 0.00000 49 3S -0.00023 -0.00012 -0.00012 0.00000 50 4PX 0.01307 0.00654 0.00654 0.00000 51 4PY 0.00933 0.00467 0.00467 0.00000 52 4PZ 0.02926 0.01463 0.01463 0.00000 53 5PX 0.00535 0.00268 0.00268 0.00000 54 5PY -0.01210 -0.00605 -0.00605 0.00000 55 5PZ 0.01035 0.00518 0.00518 0.00000 56 4 H 1S 0.75723 0.37862 0.37862 0.00000 57 2S 0.10038 0.05019 0.05019 0.00000 58 3S -0.00336 -0.00168 -0.00168 0.00000 59 4PX 0.03100 0.01550 0.01550 0.00000 60 4PY 0.00720 0.00360 0.00360 0.00000 61 4PZ 0.01350 0.00675 0.00675 0.00000 62 5PX 0.00412 0.00206 0.00206 0.00000 63 5PY -0.01924 -0.00962 -0.00962 0.00000 64 5PZ 0.00354 0.00177 0.00177 0.00000 65 5 H 1S 0.76032 0.38016 0.38016 0.00000 66 2S 0.14588 0.07294 0.07294 0.00000 67 3S -0.00023 -0.00012 -0.00012 0.00000 68 4PX 0.01307 0.00654 0.00654 0.00000 69 4PY 0.00933 0.00467 0.00467 0.00000 70 4PZ 0.02926 0.01463 0.01463 0.00000 71 5PX 0.00535 0.00268 0.00268 0.00000 72 5PY -0.01210 -0.00605 -0.00605 0.00000 73 5PZ 0.01035 0.00518 0.00518 0.00000 74 6 H 1S 0.75723 0.37862 0.37862 0.00000 75 2S 0.10038 0.05019 0.05019 0.00000 76 3S -0.00336 -0.00168 -0.00168 0.00000 77 4PX 0.03100 0.01550 0.01550 0.00000 78 4PY 0.00720 0.00360 0.00360 0.00000 79 4PZ 0.01350 0.00675 0.00675 0.00000 80 5PX 0.00412 0.00206 0.00206 0.00000 81 5PY -0.01924 -0.00962 -0.00962 0.00000 82 5PZ 0.00354 0.00177 0.00177 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.515238 0.008507 0.374731 0.405536 -0.020132 -0.139475 2 N 0.008507 6.515238 -0.020132 -0.139475 0.374731 0.405536 3 H 0.374731 -0.020132 0.711380 -0.057285 -0.032774 -0.014692 4 H 0.405536 -0.139475 -0.057285 0.673452 -0.014692 0.026829 5 H -0.020132 0.374731 -0.032774 -0.014692 0.711380 -0.057285 6 H -0.139475 0.405536 -0.014692 0.026829 -0.057285 0.673452 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 N -0.144405 0.000000 2 N -0.144405 0.000000 3 H 0.038771 0.000000 4 H 0.105634 0.000000 5 H 0.038771 0.000000 6 H 0.105634 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): = 83.2962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.1140 Tot= 2.1140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3985 YY= -13.2507 ZZ= -13.2034 XY= -2.6846 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5523 YY= -0.2998 ZZ= -0.2525 XY= -2.6846 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.3103 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2285 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.6573 XYZ= 2.3553 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9155 YYYY= -64.5129 ZZZZ= -19.2382 XXXY= -1.2302 XXXZ= 0.0000 YYYX= -1.6875 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.0538 XXZZ= -6.4887 YYZZ= -13.5985 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7108 N-N= 4.147300574520D+01 E-N=-3.439133174334D+02 KE= 1.109764934761D+02 Symmetry A KE= 5.701792021515D+01 Symmetry B KE= 5.395857326095D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.580292 22.124212 2 O -15.579847 22.129903 3 O -1.257354 1.856213 4 O -1.012026 1.865272 5 O -0.675051 1.323405 6 O -0.666935 1.302532 7 O -0.604626 1.545663 8 O -0.416265 1.681579 9 O -0.412784 1.659468 10 V 0.035734 0.105399 11 V 0.051180 0.097908 12 V 0.059157 0.082912 13 V 0.063492 0.090596 14 V 0.158756 0.235615 15 V 0.161899 0.297928 16 V 0.171565 0.215008 17 V 0.180592 0.408063 18 V 0.199783 0.347752 19 V 0.217768 0.353570 20 V 0.219356 0.338103 21 V 0.275933 0.628001 22 V 0.282034 0.526064 23 V 0.301465 0.334452 24 V 0.348459 0.643561 25 V 0.385720 0.582576 26 V 0.406061 1.423715 27 V 0.406198 0.522764 28 V 0.442087 0.770046 29 V 0.471087 0.835590 30 V 0.474906 0.811784 31 V 0.492718 0.678398 32 V 0.535987 0.675490 33 V 0.547717 0.731281 34 V 0.611087 1.249754 35 V 0.626383 1.114030 36 V 0.657305 1.047063 37 V 0.660511 1.146474 38 V 0.664268 0.925947 39 V 0.687072 1.151771 40 V 0.755776 1.393425 41 V 0.814513 1.129183 42 V 0.849475 1.153684 43 V 0.913845 1.702508 44 V 0.943943 1.234332 45 V 0.960363 1.326893 46 V 0.961954 1.215605 47 V 1.083019 1.550116 48 V 1.117272 1.577737 49 V 1.207446 2.303837 50 V 1.253578 2.252164 51 V 1.266035 2.421322 52 V 1.434562 2.736012 53 V 1.464068 3.017851 54 V 1.468068 2.957476 55 V 1.796892 2.773672 56 V 1.815508 2.972571 57 V 1.831967 2.596356 58 V 1.973157 2.415549 59 V 2.053895 2.505227 60 V 2.080772 2.650124 61 V 2.148928 2.561601 62 V 2.187172 2.971959 63 V 2.199180 3.009941 64 V 2.243573 2.977270 65 V 2.314344 3.261151 66 V 2.339759 3.067909 67 V 2.407545 3.779382 68 V 2.440878 3.641538 69 V 2.452079 3.221202 70 V 2.502141 3.554105 71 V 2.530204 3.829431 72 V 2.621556 3.467792 73 V 2.686570 3.512939 74 V 2.802450 3.629371 75 V 2.822174 3.938936 76 V 3.085825 4.000030 77 V 3.096896 3.990411 78 V 3.259950 4.656557 79 V 3.395195 4.736577 80 V 3.429918 4.862419 81 V 3.640865 4.602065 82 V 3.740640 5.157167 Total kinetic energy from orbitals= 1.109764934761D+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 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 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 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 5.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H4N2\LOOS\04-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.4368770 6\H,1,1.01893091,2,111.61361711\H,1,1.01495037,2,106.79854321,3,106.64 730213,1\H,2,1.01893091,1,111.61361711,3,27.6651151,0\H,2,1.01495037,1 ,106.79854321,5,106.64730213,1\\Version=ES64L-G09RevD.01\State=1-A\HF= -111.2005856\MP2=-111.573353\MP3=-111.592212\PUHF=-111.2005856\PMP2-0= -111.573353\MP4SDQ=-111.5963396\CCSD=-111.5965745\CCSD(T)=-111.6084103 \RMSD=1.941e-09\PG=C02 [X(H4N2)]\\@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 1 hours 6 minutes 38.7 seconds. File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:14:13 2019.