Entering Gaussian System, Link 0=g09 Input=NH2.inp Output=NH2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193029.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193030. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 04:19:21 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N H 1 RBH H 1 RBH 2 HBH Variables: RBH 1.03128 HBH 101.91771 NAtoms= 3 NQM= 3 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 IAtWgt= 14 1 1 AtmWgt= 14.0030740 1.0078250 1.0078250 NucSpn= 2 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 NMagM= 0.4037610 2.7928460 2.7928460 AtZNuc= 7.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 04:19:21 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.031285 3 1 0 1.009056 0.000000 -0.212967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 H 1.031285 0.000000 3 H 1.031285 1.601985 0.000000 Stoichiometry H2N(2) Framework group C2V[C2(N),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.144352 2 1 0 0.000000 0.800992 -0.505232 3 1 0 0.000000 -0.800992 -0.505232 --------------------------------------------------------------------- Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925 Leave Link 202 at Wed Mar 27 04:19:21 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 42 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268 0.1142000000D+05 0.5345638595D-03 0.1712000000D+04 0.4134356596D-02 0.3893000000D+03 0.2123353578D-01 0.1100000000D+03 0.8250062241D-01 0.3557000000D+02 0.2381388709D+00 0.1254000000D+02 0.4425515469D+00 0.4644000000D+01 0.3537574220D+00 Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268 0.3893000000D+03 -0.4898673501D-04 0.1100000000D+03 -0.1195273230D-02 0.3557000000D+02 -0.1034907144D-01 0.1254000000D+02 -0.6486801896D-01 0.4644000000D+01 -0.1715524774D+00 0.5118000000D+00 0.1072895678D+01 Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268 0.1293000000D+01 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.272785701268 0.1787000000D+00 0.1000000000D+01 Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.272785701268 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.272785701268 0.5550000000D+00 0.1000000000D+01 Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.272785701268 0.1725000000D+00 0.1000000000D+01 Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.272785701268 0.1654000000D+01 0.1000000000D+01 Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.272785701268 0.4690000000D+00 0.1000000000D+01 Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.272785701268 0.1093000000D+01 0.1000000000D+01 Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.513656383558 -0.954749954440 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 1.513656383558 -0.954749954440 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.513656383558 -0.954749954440 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.513656383558 -0.954749954440 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.513656383558 -0.954749954440 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.513656383558 -0.954749954440 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 17 S 3 bf 45 - 45 0.000000000000 -1.513656383558 -0.954749954440 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 18 S 1 bf 46 - 46 0.000000000000 -1.513656383558 -0.954749954440 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 1 bf 47 - 47 0.000000000000 -1.513656383558 -0.954749954440 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 20 P 1 bf 48 - 50 0.000000000000 -1.513656383558 -0.954749954440 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 21 P 1 bf 51 - 53 0.000000000000 -1.513656383558 -0.954749954440 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 22 D 1 bf 54 - 58 0.000000000000 -1.513656383558 -0.954749954440 0.1057000000D+01 0.1000000000D+01 There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 58 basis functions, 86 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 4 beta electrons nuclear repulsion energy 7.5140656681 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 04:19:21 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 58 RedAO= T EigKep= 3.96D-03 NBF= 23 7 11 17 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 Leave Link 302 at Wed Mar 27 04:19:21 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 04:19:21 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -55.5903375617146 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (A1) (A2) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 2-B1. Leave Link 401 at Wed Mar 27 04:19:21 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=3462475. IVT= 32227 IEndB= 32227 NGot= 33554432 MDV= 32763450 LenX= 32763450 LenY= 32758784 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -55.5408997765326 DIIS: error= 4.14D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -55.5408997765326 IErMin= 1 ErrMin= 4.14D-02 ErrMax= 4.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-01 BMatP= 1.05D-01 IDIUse=3 WtCom= 5.86D-01 WtEn= 4.14D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.228 Goal= None Shift= 0.000 GapD= 0.228 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.34D-03 MaxDP=3.98D-02 OVMax= 8.26D-02 Cycle 2 Pass 1 IDiag 1: E= -55.5611920548991 Delta-E= -0.020292278366 Rises=F Damp=T DIIS: error= 2.20D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -55.5611920548991 IErMin= 2 ErrMin= 2.20D-02 ErrMax= 2.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-02 BMatP= 1.05D-01 IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-01 Coeff-Com: -0.594D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.464D+00 0.146D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=4.00D-02 DE=-2.03D-02 OVMax= 6.88D-02 Cycle 3 Pass 1 IDiag 1: E= -55.5800414536593 Delta-E= -0.018849398760 Rises=F Damp=F DIIS: error= 6.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -55.5800414536593 IErMin= 3 ErrMin= 6.18D-03 ErrMax= 6.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-04 BMatP= 2.24D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.18D-02 Coeff-Com: -0.163D+00 0.269D+00 0.894D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.153D+00 0.252D+00 0.900D+00 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=1.09D-02 DE=-1.88D-02 OVMax= 1.20D-02 Cycle 4 Pass 1 IDiag 1: E= -55.5806269580978 Delta-E= -0.000585504439 Rises=F Damp=F DIIS: error= 5.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -55.5806269580978 IErMin= 4 ErrMin= 5.26D-04 ErrMax= 5.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 6.80D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.26D-03 Coeff-Com: 0.265D-01-0.479D-01-0.882D-01 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.263D-01-0.477D-01-0.878D-01 0.111D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.76D-05 MaxDP=1.32D-03 DE=-5.86D-04 OVMax= 2.07D-03 Cycle 5 Pass 1 IDiag 1: E= -55.5806422701874 Delta-E= -0.000015312090 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -55.5806422701874 IErMin= 5 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-07 BMatP= 1.01D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: -0.372D-02 0.622D-02 0.136D-01-0.209D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.372D-02 0.621D-02 0.136D-01-0.209D+00 0.119D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=3.22D-04 DE=-1.53D-05 OVMax= 7.36D-04 Cycle 6 Pass 1 IDiag 1: E= -55.5806434414414 Delta-E= -0.000001171254 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -55.5806434414414 IErMin= 6 ErrMin= 3.04D-05 ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 5.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.181D-02-0.755D-02-0.778D-02-0.138D+00 0.115D+01 Coeff: 0.107D-02-0.181D-02-0.755D-02-0.778D-02-0.138D+00 0.115D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.85D-06 MaxDP=8.61D-05 DE=-1.17D-06 OVMax= 2.49D-04 Cycle 7 Pass 1 IDiag 1: E= -55.5806435278294 Delta-E= -0.000000086388 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -55.5806435278294 IErMin= 7 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-03-0.954D-03-0.746D-03 0.153D-01-0.894D-02-0.231D+00 Coeff-Com: 0.123D+01 Coeff: 0.532D-03-0.954D-03-0.746D-03 0.153D-01-0.894D-02-0.231D+00 Coeff: 0.123D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=3.45D-05 DE=-8.64D-08 OVMax= 4.46D-05 Cycle 8 Pass 1 IDiag 1: E= -55.5806435310814 Delta-E= -0.000000003252 Rises=F Damp=F DIIS: error= 3.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -55.5806435310814 IErMin= 8 ErrMin= 3.48D-06 ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-04 0.231D-04 0.190D-03 0.565D-03 0.208D-02-0.667D-02 Coeff-Com: -0.303D+00 0.131D+01 Coeff: -0.188D-04 0.231D-04 0.190D-03 0.565D-03 0.208D-02-0.667D-02 Coeff: -0.303D+00 0.131D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.23D-07 MaxDP=9.92D-06 DE=-3.25D-09 OVMax= 1.18D-05 Cycle 9 Pass 1 IDiag 1: E= -55.5806435313337 Delta-E= -0.000000000252 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -55.5806435313337 IErMin= 9 ErrMin= 3.04D-07 ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-04 0.403D-04-0.564D-04-0.112D-02 0.662D-04 0.220D-01 Coeff-Com: -0.289D-01-0.249D+00 0.126D+01 Coeff: -0.211D-04 0.403D-04-0.564D-04-0.112D-02 0.662D-04 0.220D-01 Coeff: -0.289D-01-0.249D+00 0.126D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=7.46D-07 DE=-2.52D-10 OVMax= 1.73D-06 Cycle 10 Pass 1 IDiag 1: E= -55.5806435313397 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -55.5806435313397 IErMin=10 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 2.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-05 0.110D-04 0.351D-04-0.699D-04 0.245D-03-0.200D-02 Coeff-Com: -0.799D-04 0.451D-01-0.271D+00 0.123D+01 Coeff: -0.635D-05 0.110D-04 0.351D-04-0.699D-04 0.245D-03-0.200D-02 Coeff: -0.799D-04 0.451D-01-0.271D+00 0.123D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.65D-07 DE=-6.03D-12 OVMax= 3.46D-07 Cycle 11 Pass 1 IDiag 1: E= -55.5806435313400 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -55.5806435313400 IErMin=11 ErrMin= 4.24D-08 ErrMax= 4.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-14 BMatP= 1.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-06 0.172D-05 0.109D-05-0.216D-04 0.164D-04 0.322D-03 Coeff-Com: -0.250D-02 0.644D-02 0.875D-02-0.210D+00 0.120D+01 Coeff: -0.963D-06 0.172D-05 0.109D-05-0.216D-04 0.164D-04 0.322D-03 Coeff: -0.250D-02 0.644D-02 0.875D-02-0.210D+00 0.120D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.14D-09 MaxDP=9.92D-08 DE=-2.70D-13 OVMax= 1.19D-07 SCF Done: E(ROHF) = -55.5806435313 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0012 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 5.551441120874D+01 PE=-1.456327396014D+02 EE= 2.702361919320D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 04:19:22 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 1118004 trying DSYEV. Largest valence mixing into a core orbital is 1.78D-04 Largest core mixing into a valence orbital is 2.43D-05 Largest valence mixing into a core orbital is 2.02D-04 Largest core mixing into a valence orbital is 4.16D-05 Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 3 NVA= 53 NVB= 54 Singles contribution to E2= -0.3117954979D-02 Leave Link 801 at Wed Mar 27 04:19:23 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 33271047 LASXX= 88542 LTotXX= 88542 LenRXX= 183223 LTotAB= 94681 MaxLAS= 346788 LenRXY= 0 NonZer= 271765 LenScr= 786432 LnRSAI= 346788 LnScr1= 917504 LExtra= 0 Total= 2233947 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 3 LenV= 33271047 LASXX= 68438 LTotXX= 68438 LenRXX= 131786 LTotAB= 63348 MaxLAS= 260091 LenRXY= 0 NonZer= 200224 LenScr= 720896 LnRSAI= 260091 LnScr1= 720896 LExtra= 0 Total= 1833669 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 3. (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 = 0.7905404363D-02 E2= -0.2797585203D-01 alpha-beta T2 = 0.3955715894D-01 E2= -0.1469313084D+00 beta-beta T2 = 0.3555087482D-02 E2= -0.1224187970D-01 ANorm= 0.1025893113D+01 E2 = -0.1902669952D+00 EUMP2 = -0.55770910526490D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.55580643531D+02 E(PMP2)= -0.55770910526D+02 Leave Link 804 at Wed Mar 27 04:19:24 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3411002. 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= 1711 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= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.19016097D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.4474375D-02 conv= 1.00D-05. RLE energy= -0.1867274644 E3= -0.15426148D-01 EROMP3= -0.55786336675D+02 E4(SDQ)= -0.12451447D-02 ROMP4(SDQ)= -0.55787581820D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.18665847 E(Corr)= -55.767302003 NORM(A)= 0.10247246D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.3844412D-01 conv= 1.00D-05. RLE energy= -0.1891952773 DE(Corr)= -0.20176242 E(CORR)= -55.782405951 Delta=-1.51D-02 NORM(A)= 0.10254893D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2240883D-01 conv= 1.00D-05. RLE energy= -0.1981775122 DE(Corr)= -0.20240189 E(CORR)= -55.783045424 Delta=-6.39D-04 NORM(A)= 0.10287543D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.4717507D-02 conv= 1.00D-05. RLE energy= -0.2068775404 DE(Corr)= -0.20465710 E(CORR)= -55.785300631 Delta=-2.26D-03 NORM(A)= 0.10327573D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.2836262D-03 conv= 1.00D-05. RLE energy= -0.2078524332 DE(Corr)= -0.20707507 E(CORR)= -55.787718603 Delta=-2.42D-03 NORM(A)= 0.10333009D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.9952353D-03 conv= 1.00D-05. RLE energy= -0.2071691241 DE(Corr)= -0.20734488 E(CORR)= -55.787988414 Delta=-2.70D-04 NORM(A)= 0.10329827D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.1045174D-04 conv= 1.00D-05. RLE energy= -0.2071739903 DE(Corr)= -0.20717163 E(CORR)= -55.787815160 Delta= 1.73D-04 NORM(A)= 0.10329861D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.6156123D-04 conv= 1.00D-05. RLE energy= -0.2071727971 DE(Corr)= -0.20717276 E(CORR)= -55.787816287 Delta=-1.13D-06 NORM(A)= 0.10329853D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.7790610D-05 conv= 1.00D-05. RLE energy= -0.2071729358 DE(Corr)= -0.20717254 E(CORR)= -55.787816069 Delta= 2.18D-07 NORM(A)= 0.10329857D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.1785749D-05 conv= 1.00D-05. RLE energy= -0.2071726556 DE(Corr)= -0.20717274 E(CORR)= -55.787816274 Delta=-2.05D-07 NORM(A)= 0.10329855D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.1044458D-05 conv= 1.00D-05. RLE energy= -0.2071728233 DE(Corr)= -0.20717276 E(CORR)= -55.787816288 Delta=-1.42D-08 NORM(A)= 0.10329856D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.7879086D-06 conv= 1.00D-05. RLE energy= -0.2071727837 DE(Corr)= -0.20717279 E(CORR)= -55.787816321 Delta=-3.28D-08 NORM(A)= 0.10329856D+01 CI/CC converged in 12 iterations to DelEn=-3.28D-08 Conv= 1.00D-07 ErrA1= 2.79D-06 Conv= 1.00D-05 Largest amplitude= 3.00D-02 Time for triples= 28.56 seconds. T4(CCSD)= -0.58324062D-02 T5(CCSD)= 0.79604034D-04 CCSD(T)= -0.55793569123D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 04:22:16 2019, MaxMem= 33554432 cpu: 32.5 (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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state is 2-B1. Alpha occ. eigenvalues -- -15.59032 -1.15055 -0.63831 -0.50466 -0.50141 Alpha virt. eigenvalues -- 0.13743 0.20715 0.47478 0.55836 0.60582 Alpha virt. eigenvalues -- 0.60729 0.71304 0.75423 0.80779 0.81528 Alpha virt. eigenvalues -- 0.89068 1.16187 1.41891 1.42482 1.55468 Alpha virt. eigenvalues -- 1.56505 1.73561 1.76483 1.84654 2.51386 Alpha virt. eigenvalues -- 2.65484 3.19178 3.25173 3.33812 3.45680 Alpha virt. eigenvalues -- 3.53214 3.54185 3.68548 3.75279 3.76128 Alpha virt. eigenvalues -- 3.77363 3.83998 3.99459 4.12373 4.14928 Alpha virt. eigenvalues -- 4.23120 4.31265 4.45153 4.51614 4.61831 Alpha virt. eigenvalues -- 4.85999 5.02200 5.03894 5.19561 5.54606 Alpha virt. eigenvalues -- 5.77264 5.81778 5.85116 6.00828 6.16347 Alpha virt. eigenvalues -- 6.25544 7.14168 11.45071 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -15.59032 -1.15055 -0.63831 -0.50466 -0.50141 1 1 N 1S 0.97797 -0.18905 0.00000 -0.07943 0.00000 2 2S -0.00879 0.46313 0.00000 0.21687 0.00000 3 3S 0.04203 0.11882 0.00000 0.06251 0.00000 4 4S 0.00112 0.24399 0.00000 0.32151 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.34614 6 5PY 0.00000 0.00000 0.25592 0.00000 0.00000 7 5PZ -0.00239 -0.05767 0.00000 0.28572 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.46329 9 6PY 0.00000 0.00000 0.30814 0.00000 0.00000 10 6PZ 0.00177 -0.08118 0.00000 0.35494 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.37019 12 7PY 0.00000 0.00000 0.15171 0.00000 0.00000 13 7PZ 0.00017 -0.01693 0.00000 0.29094 0.00000 14 8D 0 0.00013 0.00238 0.00000 -0.00683 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00668 16 8D-1 0.00000 0.00000 -0.01735 0.00000 0.00000 17 8D+2 -0.00026 -0.00622 0.00000 0.00395 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00020 0.00594 0.00000 -0.02249 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02657 21 9D-1 0.00000 0.00000 -0.02386 0.00000 0.00000 22 9D+2 0.00036 -0.01028 0.00000 0.00628 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00007 0.00115 0.00000 -0.00057 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00329 26 10F-1 0.00000 0.00000 -0.00046 0.00000 0.00000 27 10F+2 0.00003 0.00347 0.00000 -0.00084 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00201 30 10F-3 0.00000 0.00000 -0.00089 0.00000 0.00000 31 2 H 1S 0.00039 0.09943 0.14167 -0.07807 0.00000 32 2S 0.00128 0.10726 0.23887 -0.13839 0.00000 33 3S -0.00025 0.01190 0.08673 -0.04734 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00845 35 4PY -0.00006 -0.00972 -0.00898 0.00794 0.00000 36 4PZ -0.00003 0.00713 0.01196 0.00049 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.02107 38 5PY -0.00057 -0.01075 -0.01786 0.01803 0.00000 39 5PZ 0.00031 0.00482 0.02268 0.00994 0.00000 40 6D 0 -0.00010 0.00008 0.00149 0.00190 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00232 42 6D-1 0.00025 -0.00214 -0.00597 0.00155 0.00000 43 6D+2 0.00007 -0.00132 -0.00270 0.00256 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00261 45 3 H 1S 0.00039 0.09943 -0.14167 -0.07807 0.00000 46 2S 0.00128 0.10726 -0.23887 -0.13839 0.00000 47 3S -0.00025 0.01190 -0.08673 -0.04734 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00845 49 4PY 0.00006 0.00972 -0.00898 -0.00794 0.00000 50 4PZ -0.00003 0.00713 -0.01196 0.00049 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.02107 52 5PY 0.00057 0.01075 -0.01786 -0.01803 0.00000 53 5PZ 0.00031 0.00482 -0.02268 0.00994 0.00000 54 6D 0 -0.00010 0.00008 -0.00149 0.00190 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00232 56 6D-1 -0.00025 0.00214 -0.00597 -0.00155 0.00000 57 6D+2 0.00007 -0.00132 0.00270 0.00256 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00261 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.13743 0.20715 0.47478 0.55836 0.60582 1 1 N 1S -0.06506 0.00000 0.00000 -0.03330 0.05389 2 2S 0.15002 0.00000 0.00000 0.21967 -0.01000 3 3S 0.03608 0.00000 0.00000 -0.00412 -0.05494 4 4S 2.10148 0.00000 0.00000 2.56244 3.01438 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 -0.14330 0.04150 0.00000 0.00000 7 5PZ -0.07626 0.00000 0.00000 0.05609 0.26216 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 -0.25179 0.34137 0.00000 0.00000 10 6PZ -0.25930 0.00000 0.00000 -0.05461 0.16685 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 -1.04857 1.69482 0.00000 0.00000 13 7PZ -0.73273 0.00000 0.00000 -1.91068 -1.86009 14 8D 0 -0.00142 0.00000 0.00000 -0.00871 -0.02484 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.00317 0.03221 0.00000 0.00000 17 8D+2 0.00371 0.00000 0.00000 0.02472 -0.00081 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.03893 0.00000 0.00000 0.07841 0.16135 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.10331 -0.30112 0.00000 0.00000 22 9D+2 -0.09485 0.00000 0.00000 -0.14422 -0.25810 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00511 0.00000 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0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 -0.00003 -0.00001 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PZ 0.00039 37 5PX 0.00000 0.00044 38 5PY 0.00000 0.00000 0.00152 39 5PZ 0.00038 0.00000 0.00000 0.00127 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00001 46 2S 0.00000 0.00000 -0.00042 0.00000 0.00006 47 3S 0.00000 0.00000 -0.00031 0.00000 0.00001 48 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00000 0.00003 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 51 5PX 0.00000 0.00008 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00011 0.00000 0.00001 53 5PZ -0.00002 0.00000 0.00000 -0.00013 0.00000 54 6D 0 0.00000 0.00000 0.00001 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 -0.00003 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000 41 42 43 44 45 41 6D+1 0.00001 42 6D-1 0.00000 0.00009 43 6D+2 0.00000 0.00000 0.00003 44 6D-2 0.00000 0.00000 0.00000 0.00001 45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07211 46 2S 0.00000 0.00000 -0.00003 0.00000 0.07813 47 3S 0.00000 0.00000 -0.00001 0.00000 0.01282 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00001 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 5PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 2S 0.17544 47 3S 0.04504 0.01981 48 4PX 0.00000 0.00000 0.00007 49 4PY 0.00000 0.00000 0.00000 0.00048 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00039 51 5PX 0.00000 0.00000 0.00011 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00050 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00038 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PX 0.00044 52 5PY 0.00000 0.00152 53 5PZ 0.00000 0.00000 0.00127 54 6D 0 0.00000 0.00000 0.00000 0.00001 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 6D-1 0.00009 57 6D+2 0.00000 0.00003 58 6D-2 0.00000 0.00000 0.00001 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.96392 0.98196 0.98196 0.00000 2 2S 0.97389 0.48695 0.48695 0.00000 3 3S 0.21703 0.10851 0.10851 0.00000 4 4S 0.58035 0.29018 0.29018 0.00000 5 5PX 0.24805 0.24805 0.00000 0.24805 6 5PY 0.29856 0.14928 0.14928 0.00000 7 5PZ 0.36955 0.18478 0.18478 0.00000 8 6PX 0.43702 0.43702 0.00000 0.43702 9 6PY 0.54260 0.27130 0.27130 0.00000 10 6PZ 0.66373 0.33187 0.33187 0.00000 11 7PX 0.28885 0.28885 0.00000 0.28885 12 7PY 0.24394 0.12197 0.12197 0.00000 13 7PZ 0.46479 0.23239 0.23239 0.00000 14 8D 0 0.00049 0.00024 0.00024 0.00000 15 8D+1 0.00018 0.00018 0.00000 0.00018 16 8D-1 0.00407 0.00203 0.00203 0.00000 17 8D+2 0.00079 0.00039 0.00039 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00321 0.00160 0.00160 0.00000 20 9D+1 0.00131 0.00131 0.00000 0.00131 21 9D-1 0.01364 0.00682 0.00682 0.00000 22 9D+2 0.00312 0.00156 0.00156 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00007 0.00004 0.00004 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 26 10F-1 -0.00005 -0.00002 -0.00002 0.00000 27 10F+2 0.00048 0.00024 0.00024 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 -0.00001 -0.00001 0.00000 -0.00001 30 10F-3 0.00008 0.00004 0.00004 0.00000 31 2 H 1S 0.25842 0.12921 0.12921 0.00000 32 2S 0.45798 0.22899 0.22899 0.00000 33 3S 0.06841 0.03421 0.03421 0.00000 34 4PX 0.00157 0.00157 0.00000 0.00157 35 4PY 0.00659 0.00330 0.00330 0.00000 36 4PZ 0.00549 0.00274 0.00274 0.00000 37 5PX 0.00984 0.00984 0.00000 0.00984 38 5PY 0.00947 0.00474 0.00474 0.00000 39 5PZ 0.01849 0.00924 0.00924 0.00000 40 6D 0 0.00086 0.00043 0.00043 0.00000 41 6D+1 0.00037 0.00037 0.00000 0.00037 42 6D-1 0.00154 0.00077 0.00077 0.00000 43 6D+2 0.00061 0.00031 0.00031 0.00000 44 6D-2 0.00053 0.00053 0.00000 0.00053 45 3 H 1S 0.25842 0.12921 0.12921 0.00000 46 2S 0.45798 0.22899 0.22899 0.00000 47 3S 0.06841 0.03421 0.03421 0.00000 48 4PX 0.00157 0.00157 0.00000 0.00157 49 4PY 0.00659 0.00330 0.00330 0.00000 50 4PZ 0.00549 0.00274 0.00274 0.00000 51 5PX 0.00984 0.00984 0.00000 0.00984 52 5PY 0.00947 0.00474 0.00474 0.00000 53 5PZ 0.01849 0.00924 0.00924 0.00000 54 6D 0 0.00086 0.00043 0.00043 0.00000 55 6D+1 0.00037 0.00037 0.00000 0.00037 56 6D-1 0.00154 0.00077 0.00077 0.00000 57 6D+2 0.00061 0.00031 0.00031 0.00000 58 6D-2 0.00053 0.00053 0.00000 0.00053 Condensed to atoms (all electrons): 1 2 3 1 N 6.635588 0.342039 0.342039 2 H 0.342039 0.545647 -0.047518 3 H 0.342039 -0.047518 0.545647 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.952488 0.011455 0.011455 2 H 0.011455 0.000746 0.000100 3 H 0.011455 0.000100 0.000746 Mulliken charges and spin densities: 1 2 1 N -0.319665 0.975397 2 H 0.159832 0.012301 3 H 0.159832 0.012301 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 1.000000 Electronic spatial extent (au): = 21.7011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9356 Tot= 1.9356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0112 YY= -5.4651 ZZ= -7.3963 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3870 YY= 1.1591 ZZ= -0.7721 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8529 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3882 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3715 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.9695 YYYY= -9.0780 ZZZZ= -10.0626 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7949 XXZZ= -2.7112 YYZZ= -2.7904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.514065668132D+00 E-N=-1.456327394272D+02 KE= 5.551441120874D+01 Symmetry A1 KE= 5.116719517651D+01 Symmetry A2 KE= 1.081496671021D-33 Symmetry B1 KE= 1.722392196335D+00 Symmetry B2 KE= 2.624823835893D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.590322 22.130307 2 (A1)--O -1.150550 1.836413 3 (B2)--O -0.638309 1.312412 4 (A1)--O -0.504660 1.616878 5 (B1)--O -0.501408 1.722392 6 (A1)--V 0.137433 0.485295 7 (B2)--V 0.207153 0.519224 8 (B2)--V 0.474782 0.815429 9 (A1)--V 0.558361 0.957133 10 (A1)--V 0.605822 1.547255 11 (B1)--V 0.607289 1.402242 12 (B2)--V 0.713042 1.676568 13 (A1)--V 0.754233 1.267884 14 (A1)--V 0.807787 1.541393 15 (A2)--V 0.815275 1.083429 16 (B1)--V 0.890677 1.186767 17 (B2)--V 1.161867 1.357303 18 (B2)--V 1.418915 2.026219 19 (A1)--V 1.424817 2.041041 20 (B1)--V 1.554683 1.889585 21 (A2)--V 1.565052 1.901255 22 (A1)--V 1.735612 2.177597 23 (B2)--V 1.764825 2.408837 24 (A1)--V 1.846544 3.055997 25 (A1)--V 2.513863 3.681585 26 (B2)--V 2.654840 3.985925 27 (B1)--V 3.191782 6.584972 28 (B1)--V 3.251733 4.064953 29 (A1)--V 3.338120 3.910539 30 (A2)--V 3.456798 4.054974 31 (A1)--V 3.532140 6.981620 32 (B2)--V 3.541848 3.982010 33 (B2)--V 3.685478 4.398332 34 (A2)--V 3.752790 4.164657 35 (B1)--V 3.761283 4.640898 36 (B2)--V 3.773626 5.936668 37 (A1)--V 3.839975 4.578375 38 (A1)--V 3.994589 4.704133 39 (A2)--V 4.123727 4.597885 40 (B1)--V 4.149283 4.640413 41 (B2)--V 4.231196 5.750743 42 (A1)--V 4.312648 5.102141 43 (B2)--V 4.451525 5.224076 44 (A1)--V 4.516138 6.861860 45 (B2)--V 4.618309 5.139485 46 (B1)--V 4.859992 5.689888 47 (B1)--V 5.022003 6.403105 48 (A2)--V 5.038942 6.602426 49 (A1)--V 5.195606 6.646233 50 (A1)--V 5.546063 8.344600 51 (B2)--V 5.772640 7.200816 52 (B1)--V 5.817778 6.729561 53 (A1)--V 5.851163 7.540571 54 (A2)--V 6.008283 6.843415 55 (A1)--V 6.163466 7.391894 56 (B2)--V 6.255441 7.401880 57 (B2)--V 7.141683 8.841338 58 (A1)--V 11.450712 26.704706 Total kinetic energy from orbitals= 5.723680340507D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 2.190247 -1.093622 -1.096625 2 Atom -0.010742 0.028726 -0.017983 3 Atom -0.010742 0.028726 -0.017983 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.093461 3 Atom 0.000000 0.000000 0.093461 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.0966 -42.294 -15.092 -14.108 0.0000 0.0000 1.0000 1 N(14) Bbb -1.0936 -42.179 -15.050 -14.069 0.0000 1.0000 0.0000 Bcc 2.1902 84.473 30.142 28.177 1.0000 0.0000 0.0000 Baa -0.0910 -48.534 -17.318 -16.189 0.0000 0.6155 0.7882 2 H(1) Bbb -0.0107 -5.732 -2.045 -1.912 1.0000 0.0000 0.0000 Bcc 0.1017 54.265 19.363 18.101 0.0000 0.7882 -0.6155 Baa -0.0910 -48.534 -17.318 -16.189 0.0000 -0.6155 0.7882 3 H(1) Bbb -0.0107 -5.732 -2.045 -1.912 1.0000 0.0000 0.0000 Bcc 0.1017 54.265 19.363 18.101 0.0000 0.7882 0.6155 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 04:22:16 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2N1(2)\LOOS\27-Mar-2019\ 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\N\H,1,1.03128471\H,1 ,1.03128471,2,101.91770685\\Version=ES64L-G09RevD.01\State=2-B1\HF=-55 .5806435\MP2=-55.7709105\MP3=-55.7863367\PUHF=-55.5806435\PMP2-0=-55.7 709105\MP4SDQ=-55.7875818\CCSD=-55.7878163\CCSD(T)=-55.7935691\RMSD=2. 141e-09\PG=C02V [C2(N1),SGV(H2)]\\@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 0 minutes 34.8 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 04:22:16 2019.