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/41496/Gau-39969.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39970. 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 26-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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 Tue Mar 26 00:01:00 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 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 Tue Mar 26 00:01:00 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 1.436877 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 Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 64 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 P 3 bf 4 - 6 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 5 P 1 bf 7 - 9 0.000000000000 1.357652065013 -0.149440791602 0.2185000000D+00 0.1000000000D+01 Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 1.357652065013 -0.149440791602 0.8170000000D+00 0.1000000000D+01 Atom N2 Shell 7 S 7 bf 15 - 15 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 8 S 7 bf 16 - 16 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 9 S 1 bf 17 - 17 0.000000000000 -1.357652065013 -0.149440791602 0.2248000000D+00 0.1000000000D+01 Atom N2 Shell 10 P 3 bf 18 - 20 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 11 P 1 bf 21 - 23 0.000000000000 -1.357652065013 -0.149440791602 0.2185000000D+00 0.1000000000D+01 Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 -1.357652065013 -0.149440791602 0.8170000000D+00 0.1000000000D+01 Atom H3 Shell 13 S 3 bf 29 - 29 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 14 S 1 bf 30 - 30 0.427990445146 2.066901491959 1.588759742658 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 15 P 1 bf 31 - 33 0.427990445146 2.066901491959 1.588759742658 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 16 S 3 bf 34 - 34 -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 17 S 1 bf 35 - 35 -1.793529597451 1.911962076662 -0.542674201445 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 18 P 1 bf 36 - 38 -1.793529597451 1.911962076662 -0.542674201445 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 19 S 3 bf 39 - 39 -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 20 S 1 bf 40 - 40 -0.427990445146 -2.066901491959 1.588759742658 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 21 P 1 bf 41 - 43 -0.427990445146 -2.066901491959 1.588759742658 0.7270000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 44 - 44 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 23 S 1 bf 45 - 45 1.793529597451 -1.911962076662 -0.542674201445 0.1220000000D+00 0.1000000000D+01 Atom H6 Shell 24 P 1 bf 46 - 48 1.793529597451 -1.911962076662 -0.542674201445 0.7270000000D+00 0.1000000000D+01 There are 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted cartesian basis functions of B symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. 48 basis functions, 94 primitive gaussians, 50 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 Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 48 RedAO= T EigKep= 8.33D-03 NBF= 24 24 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 Leave Link 302 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -111.345866340878 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) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Mar 26 00:01:01 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=1573600. IVT= 26810 IEndB= 26810 NGot= 33554432 MDV= 32831983 LenX= 32831983 LenY= 32829042 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -111.091202934383 DIIS: error= 3.90D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -111.091202934383 IErMin= 1 ErrMin= 3.90D-02 ErrMax= 3.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01 IDIUse=3 WtCom= 6.10D-01 WtEn= 3.90D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.515 Goal= None Shift= 0.000 GapD= 0.515 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.73D-03 MaxDP=9.22D-02 OVMax= 9.64D-02 Cycle 2 Pass 1 IDiag 1: E= -111.165992969513 Delta-E= -0.074790035130 Rises=F Damp=F DIIS: error= 1.77D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -111.165992969513 IErMin= 2 ErrMin= 1.77D-02 ErrMax= 1.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-02 BMatP= 1.28D-01 IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01 Coeff-Com: 0.271D+00 0.729D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.223D+00 0.777D+00 Gap= 0.600 Goal= None Shift= 0.000 RMSDP=2.52D-03 MaxDP=2.97D-02 DE=-7.48D-02 OVMax= 3.60D-02 Cycle 3 Pass 1 IDiag 1: E= -111.185269221224 Delta-E= -0.019276251711 Rises=F Damp=F DIIS: error= 3.79D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -111.185269221224 IErMin= 3 ErrMin= 3.79D-03 ErrMax= 3.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-04 BMatP= 2.45D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 Coeff-Com: -0.234D-01 0.112D+00 0.911D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.226D-01 0.108D+00 0.915D+00 Gap= 0.587 Goal= None Shift= 0.000 RMSDP=4.14D-04 MaxDP=5.46D-03 DE=-1.93D-02 OVMax= 7.61D-03 Cycle 4 Pass 1 IDiag 1: E= -111.186033424887 Delta-E= -0.000764203663 Rises=F Damp=F DIIS: error= 4.98D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -111.186033424887 IErMin= 4 ErrMin= 4.98D-04 ErrMax= 4.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 8.17D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03 Coeff-Com: -0.161D-02-0.264D-01-0.799D-01 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.161D-02-0.263D-01-0.795D-01 0.111D+01 Gap= 0.588 Goal= None Shift= 0.000 RMSDP=8.92D-05 MaxDP=6.61D-04 DE=-7.64D-04 OVMax= 1.18D-03 Cycle 5 Pass 1 IDiag 1: E= -111.186050899717 Delta-E= -0.000017474830 Rises=F Damp=F DIIS: error= 9.75D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -111.186050899717 IErMin= 5 ErrMin= 9.75D-05 ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-07 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.282D-02-0.353D-01-0.170D+00 0.121D+01 Coeff: 0.137D-02-0.282D-02-0.353D-01-0.170D+00 0.121D+01 Gap= 0.588 Goal= None Shift= 0.000 RMSDP=3.62D-05 MaxDP=2.64D-04 DE=-1.75D-05 OVMax= 4.89D-04 Cycle 6 Pass 1 IDiag 1: E= -111.186052208516 Delta-E= -0.000001308799 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -111.186052208516 IErMin= 6 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 5.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-03 0.111D-02 0.113D-01 0.234D-01-0.336D+00 0.130D+01 Coeff: -0.315D-03 0.111D-02 0.113D-01 0.234D-01-0.336D+00 0.130D+01 Gap= 0.588 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=7.24D-05 DE=-1.31D-06 OVMax= 1.11D-04 Cycle 7 Pass 1 IDiag 1: E= -111.186052243039 Delta-E= -0.000000034523 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -111.186052243039 IErMin= 7 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-04-0.114D-03-0.111D-02-0.172D-02 0.393D-01-0.244D+00 Coeff-Com: 0.121D+01 Coeff: 0.222D-04-0.114D-03-0.111D-02-0.172D-02 0.393D-01-0.244D+00 Coeff: 0.121D+01 Gap= 0.588 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.17D-05 DE=-3.45D-08 OVMax= 2.19D-05 Cycle 8 Pass 1 IDiag 1: E= -111.186052244525 Delta-E= -0.000000001485 Rises=F Damp=F DIIS: error= 9.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -111.186052244525 IErMin= 8 ErrMin= 9.64D-07 ErrMax= 9.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 3.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-04-0.825D-04-0.890D-03-0.260D-02 0.281D-01-0.872D-01 Coeff-Com: -0.223D+00 0.129D+01 Coeff: 0.263D-04-0.825D-04-0.890D-03-0.260D-02 0.281D-01-0.872D-01 Coeff: -0.223D+00 0.129D+01 Gap= 0.588 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=4.08D-06 DE=-1.49D-09 OVMax= 9.39D-06 Cycle 9 Pass 1 IDiag 1: E= -111.186052244705 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -111.186052244705 IErMin= 9 ErrMin= 1.66D-07 ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-05 0.299D-04 0.328D-03 0.880D-03-0.106D-01 0.395D-01 Coeff-Com: 0.252D-01-0.450D+00 0.139D+01 Coeff: -0.911D-05 0.299D-04 0.328D-03 0.880D-03-0.106D-01 0.395D-01 Coeff: 0.252D-01-0.450D+00 0.139D+01 Gap= 0.588 Goal= None Shift= 0.000 RMSDP=8.94D-08 MaxDP=8.02D-07 DE=-1.80D-10 OVMax= 1.75D-06 Cycle 10 Pass 1 IDiag 1: E= -111.186052244712 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.01D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -111.186052244712 IErMin=10 ErrMin= 2.01D-08 ErrMax= 2.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-14 BMatP= 1.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-05-0.484D-05-0.518D-04-0.126D-03 0.164D-02-0.675D-02 Coeff-Com: 0.923D-03 0.623D-01-0.311D+00 0.125D+01 Coeff: 0.138D-05-0.484D-05-0.518D-04-0.126D-03 0.164D-02-0.675D-02 Coeff: 0.923D-03 0.623D-01-0.311D+00 0.125D+01 Gap= 0.588 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.17D-07 DE=-6.74D-12 OVMax= 2.13D-07 Cycle 11 Pass 1 IDiag 1: E= -111.186052244711 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.32D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -111.186052244712 IErMin=11 ErrMin= 4.32D-09 ErrMax= 4.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-16 BMatP= 3.49D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-07 0.293D-06 0.337D-05 0.614D-05-0.985D-04 0.529D-03 Coeff-Com: -0.675D-03-0.268D-02 0.343D-01-0.269D+00 0.124D+01 Coeff: -0.841D-07 0.293D-06 0.337D-05 0.614D-05-0.985D-04 0.529D-03 Coeff: -0.675D-03-0.268D-02 0.343D-01-0.269D+00 0.124D+01 Gap= 0.588 Goal= None Shift= 0.000 RMSDP=1.47D-09 MaxDP=1.02D-08 DE= 5.68D-13 OVMax= 2.51D-08 SCF Done: E(ROHF) = -111.186052245 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.110180705472D+02 PE=-3.441321376856D+02 EE= 8.045500914851D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.2 (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= 1.22D-01 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 1.12D-04 Largest core mixing into a valence orbital is 4.07D-05 Largest valence mixing into a core orbital is 1.12D-04 Largest core mixing into a valence orbital is 4.07D-05 Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 Singles contribution to E2= -0.5121904544D-16 Leave Link 801 at Tue Mar 26 00:01:02 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= 7 LenV= 33335300 LASXX= 149221 LTotXX= 149221 LenRXX= 311946 LTotAB= 162725 MaxLAS= 226688 LenRXY= 0 NonZer= 461167 LenScr= 1310720 LnRSAI= 226688 LnScr1= 720896 LExtra= 0 Total= 2570250 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 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= 33335300 LASXX= 149221 LTotXX= 149221 LenRXX= 266641 LTotAB= 117420 MaxLAS= 226688 LenRXY= 0 NonZer= 415862 LenScr= 1179648 LnRSAI= 226688 LnScr1= 720896 LExtra= 0 Total= 2393873 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 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 = 0.1263109114D-01 E2= -0.4210341651D-01 alpha-beta T2 = 0.7917599048D-01 E2= -0.2663886302D+00 beta-beta T2 = 0.1263109114D-01 E2= -0.4210341651D-01 ANorm= 0.1050922534D+01 E2 = -0.3505954632D+00 EUMP2 = -0.11153664770794D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11118605224D+03 E(PMP2)= -0.11153664771D+03 Leave Link 804 at Tue Mar 26 00:01:02 2019, MaxMem= 33554432 cpu: 0.3 (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=1516962. 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= 1176 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)= 0.26042011D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 6.0672185D-02 conv= 1.00D-05. RLE energy= -0.3452303318 E3= -0.20593502D-01 EROMP3= -0.11155724121D+03 E4(SDQ)= -0.38631981D-02 ROMP4(SDQ)= -0.11156110441D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.34514695 E(Corr)= -111.53119920 NORM(A)= 0.10492732D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.2542389D-01 conv= 1.00D-05. RLE energy= -0.3481661095 DE(Corr)= -0.36531204 E(CORR)= -111.55136429 Delta=-2.02D-02 NORM(A)= 0.10500613D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.7934756D-01 conv= 1.00D-05. RLE energy= -0.3672986109 DE(Corr)= -0.36640910 E(CORR)= -111.55246134 Delta=-1.10D-03 NORM(A)= 0.10568271D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.2671871D-01 conv= 1.00D-05. RLE energy= -0.3793683087 DE(Corr)= -0.37257368 E(CORR)= -111.55862593 Delta=-6.16D-03 NORM(A)= 0.10625897D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.2696533D-02 conv= 1.00D-05. RLE energy= -0.3749871420 DE(Corr)= -0.37690624 E(CORR)= -111.56295848 Delta=-4.33D-03 NORM(A)= 0.10605245D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 9.8745020D-03 conv= 1.00D-05. RLE energy= -0.3756490454 DE(Corr)= -0.37541347 E(CORR)= -111.56146571 Delta= 1.49D-03 NORM(A)= 0.10608524D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.1274484D-04 conv= 1.00D-05. RLE energy= -0.3756460232 DE(Corr)= -0.37564827 E(CORR)= -111.56170052 Delta=-2.35D-04 NORM(A)= 0.10608542D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.1625561D-04 conv= 1.00D-05. RLE energy= -0.3756467905 DE(Corr)= -0.37564707 E(CORR)= -111.56169931 Delta= 1.21D-06 NORM(A)= 0.10608555D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.2738280D-04 conv= 1.00D-05. RLE energy= -0.3756464989 DE(Corr)= -0.37564634 E(CORR)= -111.56169859 Delta= 7.23D-07 NORM(A)= 0.10608561D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.3432526D-05 conv= 1.00D-05. RLE energy= -0.3756466923 DE(Corr)= -0.37564649 E(CORR)= -111.56169873 Delta=-1.43D-07 NORM(A)= 0.10608564D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.2023506D-05 conv= 1.00D-05. RLE energy= -0.3756466699 DE(Corr)= -0.37564662 E(CORR)= -111.56169887 Delta=-1.37D-07 NORM(A)= 0.10608565D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.3636930D-06 conv= 1.00D-05. RLE energy= -0.3756466760 DE(Corr)= -0.37564667 E(CORR)= -111.56169891 Delta=-4.66D-08 NORM(A)= 0.10608565D+01 CI/CC converged in 12 iterations to DelEn=-4.66D-08 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05 Largest amplitude= 4.44D-02 Time for triples= 13.89 seconds. T4(CCSD)= -0.89832897D-02 T5(CCSD)= 0.17979082D-03 CCSD(T)= -0.11157050241D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:01:43 2019, MaxMem= 33554432 cpu: 19.7 (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) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.56556 -15.56512 -1.24507 -1.00140 -0.66419 Alpha occ. eigenvalues -- -0.65625 -0.59303 -0.40744 -0.40397 Alpha virt. eigenvalues -- 0.18429 0.21681 0.26139 0.27088 0.44646 Alpha virt. eigenvalues -- 0.75755 0.76840 0.84033 0.85914 0.93923 Alpha virt. eigenvalues -- 1.01390 1.03728 1.06631 1.10073 1.12224 Alpha virt. eigenvalues -- 1.33027 1.33119 1.37529 1.47534 1.72825 Alpha virt. eigenvalues -- 1.74065 1.87330 1.93855 2.01189 2.15574 Alpha virt. eigenvalues -- 2.20678 2.26231 2.30366 2.35517 2.42565 Alpha virt. eigenvalues -- 2.57017 2.69157 2.79297 2.97782 3.04667 Alpha virt. eigenvalues -- 3.09726 3.27896 3.29739 3.44988 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.56556 -15.56512 -1.24507 -1.00140 -0.66419 1 1 N 1S 0.70513 0.70517 -0.14390 -0.13041 0.01242 2 2S 0.01162 0.01162 0.29808 0.28324 -0.03344 3 3S -0.00258 -0.00448 0.22323 0.22124 -0.05794 4 4PX -0.00087 -0.00084 -0.02264 -0.05820 0.07820 5 4PY -0.00051 -0.00034 -0.08363 0.10415 0.15286 6 4PZ 0.00095 0.00094 0.02930 0.04428 0.29154 7 5PX 0.00048 0.00027 0.00942 -0.00797 0.01823 8 5PY 0.00038 0.00137 -0.03718 0.04511 0.06519 9 5PZ -0.00028 -0.00061 0.00469 -0.00391 0.14311 10 6D 0 0.00022 0.00001 -0.00839 0.00627 0.02225 11 6D+1 0.00008 0.00005 -0.00051 -0.00007 -0.00202 12 6D-1 0.00009 0.00009 -0.00384 0.00423 -0.00461 13 6D+2 0.00037 0.00007 -0.01518 0.01229 0.00518 14 6D-2 -0.00007 -0.00004 0.00047 0.00007 0.00295 15 2 N 1S 0.70513 -0.70517 -0.14390 0.13041 0.01242 16 2S 0.01162 -0.01162 0.29808 -0.28324 -0.03344 17 3S -0.00258 0.00448 0.22323 -0.22124 -0.05794 18 4PX 0.00087 -0.00084 0.02264 -0.05820 -0.07820 19 4PY 0.00051 -0.00034 0.08363 0.10415 -0.15286 20 4PZ 0.00095 -0.00094 0.02930 -0.04428 0.29154 21 5PX -0.00048 0.00027 -0.00942 -0.00797 -0.01823 22 5PY -0.00038 0.00137 0.03718 0.04511 -0.06519 23 5PZ -0.00028 0.00061 0.00469 0.00391 0.14311 24 6D 0 0.00022 -0.00001 -0.00839 -0.00627 0.02225 25 6D+1 -0.00008 0.00005 0.00051 -0.00007 0.00202 26 6D-1 -0.00009 0.00009 0.00384 0.00423 0.00461 27 6D+2 0.00037 -0.00007 -0.01518 -0.01229 0.00518 28 6D-2 -0.00007 0.00004 0.00047 -0.00007 0.00295 29 3 H 1S -0.00027 0.00007 0.11369 0.17665 0.26746 30 2S 0.00044 0.00031 0.00436 0.02155 0.08312 31 3PX 0.00009 0.00009 -0.00829 -0.01077 -0.00597 32 3PY 0.00009 0.00015 -0.00903 -0.00840 -0.01026 33 3PZ 0.00050 0.00048 -0.01889 -0.02378 -0.02185 34 4 H 1S -0.00018 -0.00002 0.11622 0.18008 -0.09529 35 2S 0.00055 0.00023 0.00354 0.01895 -0.03011 36 3PX -0.00048 -0.00050 0.02001 0.02569 -0.00714 37 3PY 0.00005 0.00011 -0.00588 -0.00616 0.00835 38 3PZ -0.00010 -0.00006 0.00739 0.01106 0.00791 39 5 H 1S -0.00027 -0.00007 0.11369 -0.17665 0.26746 40 2S 0.00044 -0.00031 0.00436 -0.02155 0.08312 41 3PX -0.00009 0.00009 0.00829 -0.01077 0.00597 42 3PY -0.00009 0.00015 0.00903 -0.00840 0.01026 43 3PZ 0.00050 -0.00048 -0.01889 0.02378 -0.02185 44 6 H 1S -0.00018 0.00002 0.11622 -0.18008 -0.09529 45 2S 0.00055 -0.00023 0.00354 -0.01895 -0.03011 46 3PX 0.00048 -0.00050 -0.02001 0.02569 0.00714 47 3PY -0.00005 0.00011 0.00588 -0.00616 -0.00835 48 3PZ -0.00010 0.00006 0.00739 -0.01106 0.00791 6 7 8 9 10 O O O O V Eigenvalues -- -0.65625 -0.59303 -0.40744 -0.40397 0.18429 1 1 N 1S -0.01823 0.00001 0.04654 -0.03365 -0.06411 2 2S 0.04343 -0.00019 -0.11141 0.07552 0.04772 3 3S 0.05775 -0.02524 -0.18799 0.17424 0.91733 4 4PX 0.30319 -0.16287 -0.17163 0.31645 -0.03864 5 4PY 0.02638 0.33827 -0.05049 0.17312 0.09750 6 4PZ 0.12246 -0.07495 0.34466 -0.18954 0.09964 7 5PX 0.15671 -0.07247 -0.16214 0.25216 -0.09033 8 5PY 0.01791 0.18483 -0.08653 0.13470 0.21152 9 5PZ 0.03688 -0.04743 0.26733 -0.18068 0.23724 10 6D 0 0.01369 0.00400 0.01107 0.00735 0.00527 11 6D+1 0.00453 0.00081 -0.00830 0.00966 0.00466 12 6D-1 0.00824 0.00959 0.01108 0.01609 0.00607 13 6D+2 -0.01037 0.02930 -0.00126 -0.00417 0.00311 14 6D-2 -0.00966 -0.01330 0.01242 0.00727 -0.00617 15 2 N 1S 0.01823 0.00001 -0.04654 -0.03365 -0.06411 16 2S -0.04343 -0.00019 0.11141 0.07552 0.04772 17 3S -0.05775 -0.02524 0.18799 0.17424 0.91733 18 4PX 0.30319 0.16287 -0.17163 -0.31645 0.03864 19 4PY 0.02638 -0.33827 -0.05049 -0.17312 -0.09750 20 4PZ -0.12246 -0.07495 -0.34466 -0.18954 0.09964 21 5PX 0.15671 0.07247 -0.16214 -0.25216 0.09033 22 5PY 0.01791 -0.18483 -0.08653 -0.13470 -0.21152 23 5PZ -0.03688 -0.04743 -0.26733 -0.18068 0.23724 24 6D 0 -0.01369 0.00400 -0.01107 0.00735 0.00527 25 6D+1 0.00453 -0.00081 -0.00830 -0.00966 -0.00466 26 6D-1 0.00824 -0.00959 0.01108 -0.01609 -0.00607 27 6D+2 0.01037 0.02930 0.00126 -0.00417 0.00311 28 6D-2 0.00966 -0.01330 -0.01242 0.00727 -0.00617 29 3 H 1S 0.19180 0.02308 0.19892 0.05001 -0.03547 30 2S 0.06327 0.00503 0.09141 0.03480 -0.82337 31 3PX 0.00516 -0.00830 -0.01331 0.01383 0.00611 32 3PY -0.00791 0.00899 -0.00633 0.00602 0.00976 33 3PZ -0.01617 -0.00568 -0.00440 -0.00800 0.01607 34 4 H 1S -0.22175 0.24903 -0.02588 -0.15976 -0.02533 35 2S -0.06379 0.08757 -0.00961 -0.05220 -0.44544 36 3PX -0.01755 0.02154 -0.00494 -0.00295 -0.01047 37 3PY 0.00942 0.00102 -0.00289 0.00773 0.00462 38 3PZ -0.00247 0.00613 0.01550 -0.01277 -0.00446 39 5 H 1S -0.19180 0.02308 -0.19892 0.05001 -0.03547 40 2S -0.06327 0.00503 -0.09141 0.03480 -0.82337 41 3PX 0.00516 0.00830 -0.01331 -0.01383 -0.00611 42 3PY -0.00791 -0.00899 -0.00633 -0.00602 -0.00976 43 3PZ 0.01617 -0.00568 0.00440 -0.00800 0.01607 44 6 H 1S 0.22175 0.24903 0.02588 -0.15976 -0.02533 45 2S 0.06379 0.08757 0.00961 -0.05220 -0.44544 46 3PX -0.01755 -0.02154 -0.00494 0.00295 0.01047 47 3PY 0.00942 -0.00102 -0.00289 -0.00773 -0.00462 48 3PZ 0.00247 0.00613 -0.01550 -0.01277 -0.00446 11 12 13 14 15 V V V V V Eigenvalues -- 0.21681 0.26139 0.27088 0.44646 0.75755 1 1 N 1S -0.07630 0.01543 0.01739 0.06466 0.02343 2 2S 0.08218 -0.01525 -0.01596 -0.10373 -0.09456 3 3S 0.99199 -0.22447 -0.23822 -0.84891 -0.04501 4 4PX -0.09278 0.15891 -0.14400 -0.04300 -0.09132 5 4PY -0.02973 -0.01001 0.01894 0.38300 -0.04307 6 4PZ 0.06534 0.12976 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0.00001 0.00059 0.00001 0.00001 0.00000 38 3PZ -0.00001 -0.00003 -0.00010 0.00000 0.00000 39 5 H 1S 0.00359 0.00825 0.09699 0.00518 -0.00020 40 2S 0.00099 0.00169 0.02624 0.00026 -0.00001 41 3PX 0.00457 -0.00007 0.00111 0.00004 0.00017 42 3PY -0.00003 0.00126 0.00144 0.00015 -0.00002 43 3PZ 0.00067 0.00111 0.00003 0.00002 0.00001 44 6 H 1S 0.10363 0.00717 0.00296 0.00151 -0.00042 45 2S 0.02421 0.00199 0.00074 0.00006 -0.00002 46 3PX 0.00025 0.00086 0.00058 0.00004 -0.00001 47 3PY 0.00093 0.00135 -0.00003 0.00001 -0.00002 48 3PZ 0.00107 -0.00006 0.00480 -0.00008 0.00018 26 27 28 29 30 26 6D-1 0.00119 27 6D+2 0.00000 0.00279 28 6D-2 0.00000 0.00000 0.00097 29 3 H 1S 0.00026 -0.00001 0.00000 0.39012 30 2S 0.00011 -0.00006 0.00000 0.08042 0.04198 31 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 32 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 33 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000 34 4 H 1S 0.00002 -0.00005 0.00042 -0.00539 -0.01311 35 2S 0.00001 -0.00009 0.00017 -0.01030 -0.00938 36 3PX 0.00000 0.00001 0.00002 0.00015 -0.00036 37 3PY 0.00000 0.00001 0.00002 0.00003 0.00002 38 3PZ 0.00001 0.00000 0.00000 0.00114 0.00040 39 5 H 1S 0.00141 0.00000 0.00014 -0.00052 -0.00229 40 2S 0.00009 0.00000 0.00001 -0.00229 -0.00314 41 3PX -0.00001 -0.00007 -0.00001 -0.00001 -0.00004 42 3PY 0.00004 -0.00008 -0.00001 -0.00003 -0.00012 43 3PZ 0.00011 -0.00001 -0.00001 0.00000 0.00000 44 6 H 1S 0.00010 0.00443 0.00085 0.00001 0.00012 45 2S 0.00000 0.00021 0.00005 0.00040 0.00033 46 3PX 0.00000 0.00007 0.00007 0.00000 0.00002 47 3PY -0.00002 0.00002 0.00004 -0.00002 -0.00008 48 3PZ 0.00000 0.00006 -0.00001 -0.00001 -0.00007 31 32 33 34 35 31 3PX 0.00137 32 3PY 0.00000 0.00095 33 3PZ 0.00000 0.00000 0.00355 34 4 H 1S 0.00126 -0.00002 0.00014 0.38481 35 2S 0.00040 -0.00002 -0.00026 0.07018 0.03167 36 3PX 0.00011 0.00000 0.00014 0.00000 0.00000 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PZ 0.00015 0.00001 0.00008 0.00000 0.00000 39 5 H 1S -0.00001 -0.00003 0.00000 0.00001 0.00040 40 2S -0.00004 -0.00012 0.00000 0.00012 0.00033 41 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00003 42 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00004 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 44 6 H 1S -0.00001 -0.00001 0.00000 0.00008 0.00147 45 2S -0.00003 -0.00004 0.00001 0.00147 0.00254 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 47 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PX 0.00383 37 3PY 0.00000 0.00060 38 3PZ 0.00000 0.00000 0.00137 39 5 H 1S 0.00000 -0.00002 -0.00001 0.39012 40 2S 0.00002 -0.00008 -0.00007 0.08042 0.04198 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 6 H 1S 0.00000 0.00000 0.00000 -0.00539 -0.01311 45 2S 0.00004 -0.00001 0.00000 -0.01030 -0.00938 46 3PX 0.00000 0.00000 0.00000 0.00015 -0.00036 47 3PY 0.00000 0.00000 0.00000 0.00003 0.00002 48 3PZ 0.00000 0.00000 0.00000 0.00114 0.00040 41 42 43 44 45 41 3PX 0.00137 42 3PY 0.00000 0.00095 43 3PZ 0.00000 0.00000 0.00355 44 6 H 1S 0.00126 -0.00002 0.00014 0.38481 45 2S 0.00040 -0.00002 -0.00026 0.07018 0.03167 46 3PX 0.00011 0.00000 0.00014 0.00000 0.00000 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PZ 0.00015 0.00001 0.00008 0.00000 0.00000 46 47 48 46 3PX 0.00383 47 3PY 0.00000 0.00060 48 3PZ 0.00000 0.00000 0.00137 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99856 0.99928 0.99928 0.00000 2 2S 0.76236 0.38118 0.38118 0.00000 3 3S 0.65991 0.32996 0.32996 0.00000 4 4PX 0.83199 0.41599 0.41599 0.00000 5 4PY 0.64548 0.32274 0.32274 0.00000 6 4PZ 0.84209 0.42104 0.42104 0.00000 7 5PX 0.52430 0.26215 0.26215 0.00000 8 5PY 0.35455 0.17727 0.17727 0.00000 9 5PZ 0.54262 0.27131 0.27131 0.00000 10 6D 0 0.01206 0.00603 0.00603 0.00000 11 6D+1 0.00005 0.00002 0.00002 0.00000 12 6D-1 0.00805 0.00403 0.00403 0.00000 13 6D+2 0.01669 0.00835 0.00835 0.00000 14 6D-2 0.00692 0.00346 0.00346 0.00000 15 2 N 1S 1.99856 0.99928 0.99928 0.00000 16 2S 0.76236 0.38118 0.38118 0.00000 17 3S 0.65991 0.32996 0.32996 0.00000 18 4PX 0.83199 0.41599 0.41599 0.00000 19 4PY 0.64548 0.32274 0.32274 0.00000 20 4PZ 0.84209 0.42104 0.42104 0.00000 21 5PX 0.52430 0.26215 0.26215 0.00000 22 5PY 0.35455 0.17727 0.17727 0.00000 23 5PZ 0.54262 0.27131 0.27131 0.00000 24 6D 0 0.01206 0.00603 0.00603 0.00000 25 6D+1 0.00005 0.00002 0.00002 0.00000 26 6D-1 0.00805 0.00403 0.00403 0.00000 27 6D+2 0.01669 0.00835 0.00835 0.00000 28 6D-2 0.00692 0.00346 0.00346 0.00000 29 3 H 1S 0.73826 0.36913 0.36913 0.00000 30 2S 0.11466 0.05733 0.05733 0.00000 31 3PX 0.01463 0.00731 0.00731 0.00000 32 3PY 0.01030 0.00515 0.00515 0.00000 33 3PZ 0.02924 0.01462 0.01462 0.00000 34 4 H 1S 0.73193 0.36596 0.36596 0.00000 35 2S 0.10173 0.05087 0.05087 0.00000 36 3PX 0.03118 0.01559 0.01559 0.00000 37 3PY 0.00771 0.00385 0.00385 0.00000 38 3PZ 0.01472 0.00736 0.00736 0.00000 39 5 H 1S 0.73826 0.36913 0.36913 0.00000 40 2S 0.11466 0.05733 0.05733 0.00000 41 3PX 0.01463 0.00731 0.00731 0.00000 42 3PY 0.01030 0.00515 0.00515 0.00000 43 3PZ 0.02924 0.01462 0.01462 0.00000 44 6 H 1S 0.73193 0.36596 0.36596 0.00000 45 2S 0.10173 0.05087 0.05087 0.00000 46 3PX 0.03118 0.01559 0.01559 0.00000 47 3PY 0.00771 0.00385 0.00385 0.00000 48 3PZ 0.01472 0.00736 0.00736 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.213771 0.287548 0.388645 0.393216 -0.037527 -0.040019 2 N 0.287548 6.213771 -0.037527 -0.040019 0.388645 0.393216 3 H 0.388645 -0.037527 0.598804 -0.034815 -0.008636 0.000626 4 H 0.393216 -0.040019 -0.034815 0.562642 0.000626 0.005620 5 H -0.037527 0.388645 -0.008636 0.000626 0.598804 -0.034815 6 H -0.040019 0.393216 0.000626 0.005620 -0.034815 0.562642 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 -0.205634 0.000000 2 N -0.205634 0.000000 3 H 0.092903 0.000000 4 H 0.112730 0.000000 5 H 0.092903 0.000000 6 H 0.112730 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): = 82.1460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.1320 Tot= 2.1320 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8902 YY= -12.7301 ZZ= -12.6853 XY= -2.6151 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5450 YY= -0.2949 ZZ= -0.2501 XY= -2.6151 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.9124 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1737 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.3818 XYZ= 1.9660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3269 YYYY= -59.8046 ZZZZ= -16.4361 XXXY= -0.9111 XXXZ= 0.0000 YYYX= -1.1122 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6686 XXZZ= -5.7211 YYZZ= -12.1951 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7402 N-N= 4.147300574520D+01 E-N=-3.441321377049D+02 KE= 1.110180705472D+02 Symmetry A KE= 5.705632286251D+01 Symmetry B KE= 5.396174768467D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.565560 22.124939 2 O -15.565117 22.128130 3 O -1.245073 1.852298 4 O -1.001398 1.851344 5 O -0.664187 1.311426 6 O -0.656251 1.288992 7 O -0.593025 1.541015 8 O -0.407438 1.712408 9 O -0.403975 1.698484 10 V 0.184295 0.694456 11 V 0.216814 0.812358 12 V 0.261394 0.687386 13 V 0.270878 0.692166 14 V 0.446463 2.070049 15 V 0.757547 1.671889 16 V 0.768401 1.836978 17 V 0.840326 1.907750 18 V 0.859136 2.402826 19 V 0.939230 2.352200 20 V 1.013899 2.588718 21 V 1.037284 2.483909 22 V 1.066307 2.646072 23 V 1.100733 2.822311 24 V 1.122240 2.516133 25 V 1.330273 2.027609 26 V 1.331194 1.911079 27 V 1.375286 2.330676 28 V 1.475340 2.308175 29 V 1.728249 2.279012 30 V 1.740654 2.258116 31 V 1.873300 2.468222 32 V 1.938551 2.376855 33 V 2.011887 2.697057 34 V 2.155741 2.738388 35 V 2.206781 3.115221 36 V 2.262308 3.276985 37 V 2.303661 3.477868 38 V 2.355173 3.606613 39 V 2.425655 3.506399 40 V 2.570169 3.517681 41 V 2.691567 3.728628 42 V 2.792965 3.896032 43 V 2.977818 3.940340 44 V 3.046674 4.061748 45 V 3.097261 4.613229 46 V 3.278956 4.762355 47 V 3.297387 4.771813 48 V 3.449875 4.986585 Total kinetic energy from orbitals= 1.110180705472D+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 Tue Mar 26 00:01:43 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H4N2\LOOS\26-Mar-2019\0\ \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.43687706\H,1,1 .01893091,2,111.61361711\H,1,1.01495037,2,106.79854321,3,106.64730213, 1\H,2,1.01893091,1,111.61361711,3,27.6651151,0\H,2,1.01495037,1,106.79 854321,5,106.64730213,1\\Version=ES64L-G09RevD.01\State=1-A\HF=-111.18 60522\MP2=-111.5366477\MP3=-111.5572412\PUHF=-111.1860522\PMP2-0=-111. 5366477\MP4SDQ=-111.5611044\CCSD=-111.5616989\CCSD(T)=-111.5705024\RMS D=1.465e-09\PG=C02 [X(H4N2)]\\@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 21.5 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:01:44 2019.