Entering Gaussian System, Link 0=g09 Input=NH3.inp Output=NH3.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-109857.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 109858. 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 19:15:21 2019, MaxMem= 13421772800 cpu: 2.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N X 1 1. H 1 RNH 2 XNH H 1 RNH 2 XNH 3 120. 0 H 1 RNH 2 XNH 3 240. 0 Variables: RNH 1.01719 XNH 113.26167 NAtoms= 4 NQM= 4 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 IAtWgt= 14 1 1 1 AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 2 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 2.7928460 2.7928460 2.7928460 AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 19:15:21 2019, MaxMem= 13421772800 cpu: 1.3 (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 0.934507 0.000000 -0.401722 3 1 0 -0.467254 -0.809307 -0.401722 4 1 0 -0.467254 0.809307 -0.401722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017194 0.000000 3 H 1.017194 1.618614 0.000000 4 H 1.017194 1.618614 1.618614 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.120516 2 1 0 0.000000 0.934507 -0.281205 3 1 0 0.809307 -0.467254 -0.281205 4 1 0 -0.809307 -0.467254 -0.281205 --------------------------------------------------------------------- Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844 Leave Link 202 at Thu Apr 4 19:15:21 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: 2 primitive shells out of 46 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.227743117972 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 0.000000000000 0.227743117972 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 0.000000000000 0.227743117972 0.2248000000D+00 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.227743117972 0.6124000000D-01 0.1000000000D+01 Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.227743117972 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 0.000000000000 0.227743117972 0.2185000000D+00 0.1000000000D+01 Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.227743117972 0.5611000000D-01 0.1000000000D+01 Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.227743117972 0.8170000000D+00 0.1000000000D+01 Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.227743117972 0.2300000000D+00 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.765963069361 -0.531400608601 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.765963069361 -0.531400608601 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.765963069361 -0.531400608601 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.765963069361 -0.531400608601 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.765963069361 -0.531400608601 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 15 S 3 bf 33 - 33 1.529368880212 -0.882981534680 -0.531400608601 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 16 S 1 bf 34 - 34 1.529368880212 -0.882981534680 -0.531400608601 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 1 bf 35 - 35 1.529368880212 -0.882981534680 -0.531400608601 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 18 P 1 bf 36 - 38 1.529368880212 -0.882981534680 -0.531400608601 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 19 P 1 bf 39 - 41 1.529368880212 -0.882981534680 -0.531400608601 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 20 S 3 bf 42 - 42 -1.529368880212 -0.882981534680 -0.531400608601 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 21 S 1 bf 43 - 43 -1.529368880212 -0.882981534680 -0.531400608601 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 22 S 1 bf 44 - 44 -1.529368880212 -0.882981534680 -0.531400608601 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 23 P 1 bf 45 - 47 -1.529368880212 -0.882981534680 -0.531400608601 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 24 P 1 bf 48 - 50 -1.529368880212 -0.882981534680 -0.531400608601 0.1410000000D+00 0.1000000000D+01 There are 34 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 50 basis functions, 76 primitive gaussians, 52 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9056721986 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= 4 NActive= 4 NUniq= 2 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 19:15:21 2019, MaxMem= 13421772800 cpu: 1.0 (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= 50 RedAO= T EigKep= 1.58D-03 NBF= 32 18 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 32 18 Leave Link 302 at Thu Apr 4 19:15:21 2019, MaxMem= 13421772800 cpu: 3.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:15:22 2019, MaxMem= 13421772800 cpu: 0.5 (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= -56.3275887136217 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Apr 4 19:15:22 2019, MaxMem= 13421772800 cpu: 3.9 (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=1695568. IVT= 28478 IEndB= 28478 NGot= 13421772800 MDV= 13420919579 LenX= 13420919579 LenY= 13420916434 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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -56.1083621195699 DIIS: error= 4.54D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -56.1083621195699 IErMin= 1 ErrMin= 4.54D-02 ErrMax= 4.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01 IDIUse=3 WtCom= 5.46D-01 WtEn= 4.54D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.386 Goal= None Shift= 0.000 GapD= 0.386 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.96D-03 MaxDP=1.35D-01 OVMax= 1.46D-01 Cycle 2 Pass 1 IDiag 1: E= -56.1614526712238 Delta-E= -0.053090551654 Rises=F Damp=T DIIS: error= 1.40D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -56.1614526712238 IErMin= 2 ErrMin= 1.40D-02 ErrMax= 1.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-02 BMatP= 1.24D-01 IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01 Coeff-Com: -0.306D+00 0.131D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.263D+00 0.126D+01 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=1.74D-03 MaxDP=2.45D-02 DE=-5.31D-02 OVMax= 5.91D-02 Cycle 3 Pass 1 IDiag 1: E= -56.2048434638468 Delta-E= -0.043390792623 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -56.2048434638468 IErMin= 3 ErrMin= 1.07D-03 ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-05 BMatP= 1.15D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: 0.224D-01-0.119D+00 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.222D-01-0.118D+00 0.110D+01 Gap= 0.468 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=2.46D-03 DE=-4.34D-02 OVMax= 5.00D-03 Cycle 4 Pass 1 IDiag 1: E= -56.2049835892438 Delta-E= -0.000140125397 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -56.2049835892438 IErMin= 4 ErrMin= 3.18D-04 ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-06 BMatP= 8.79D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 Coeff-Com: -0.664D-02 0.400D-01-0.497D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.662D-02 0.399D-01-0.495D+00 0.146D+01 Gap= 0.468 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=1.52D-03 DE=-1.40D-04 OVMax= 2.89D-03 Cycle 5 Pass 1 IDiag 1: E= -56.2050009247804 Delta-E= -0.000017335537 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -56.2050009247804 IErMin= 5 ErrMin= 5.44D-05 ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 5.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02-0.116D-01 0.144D+00-0.515D+00 0.138D+01 Coeff: 0.208D-02-0.116D-01 0.144D+00-0.515D+00 0.138D+01 Gap= 0.468 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=3.35D-04 DE=-1.73D-05 OVMax= 6.50D-04 Cycle 6 Pass 1 IDiag 1: E= -56.2050013886612 Delta-E= -0.000000463881 Rises=F Damp=F DIIS: error= 7.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -56.2050013886612 IErMin= 6 ErrMin= 7.77D-06 ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-03 0.329D-02-0.374D-01 0.141D+00-0.463D+00 0.136D+01 Coeff: -0.657D-03 0.329D-02-0.374D-01 0.141D+00-0.463D+00 0.136D+01 Gap= 0.468 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=2.98D-05 DE=-4.64D-07 OVMax= 9.39D-05 Cycle 7 Pass 1 IDiag 1: E= -56.2050013979298 Delta-E= -0.000000009269 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -56.2050013979298 IErMin= 7 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-11 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.652D-03 0.680D-02-0.268D-01 0.961D-01-0.394D+00 Coeff-Com: 0.132D+01 Coeff: 0.132D-03-0.652D-03 0.680D-02-0.268D-01 0.961D-01-0.394D+00 Coeff: 0.132D+01 Gap= 0.468 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=4.75D-06 DE=-9.27D-09 OVMax= 1.57D-05 Cycle 8 Pass 1 IDiag 1: E= -56.2050013982060 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -56.2050013982060 IErMin= 8 ErrMin= 2.87D-07 ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 7.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-05 0.129D-04 0.133D-04 0.259D-03-0.249D-02 0.410D-01 Coeff-Com: -0.339D+00 0.130D+01 Coeff: -0.100D-05 0.129D-04 0.133D-04 0.259D-03-0.249D-02 0.410D-01 Coeff: -0.339D+00 0.130D+01 Gap= 0.468 Goal= None Shift= 0.000 RMSDP=7.99D-08 MaxDP=1.33D-06 DE=-2.76D-10 OVMax= 2.90D-06 Cycle 9 Pass 1 IDiag 1: E= -56.2050013982191 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 8.27D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -56.2050013982191 IErMin= 9 ErrMin= 8.27D-08 ErrMax= 8.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 3.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-06-0.307D-05-0.243D-04 0.176D-04-0.165D-04-0.768D-02 Coeff-Com: 0.867D-01-0.545D+00 0.147D+01 Coeff: 0.228D-06-0.307D-05-0.243D-04 0.176D-04-0.165D-04-0.768D-02 Coeff: 0.867D-01-0.545D+00 0.147D+01 Gap= 0.468 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=4.57D-07 DE=-1.31D-11 OVMax= 9.24D-07 Cycle 10 Pass 1 IDiag 1: E= -56.2050013982199 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.35D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -56.2050013982199 IErMin=10 ErrMin= 8.35D-09 ErrMax= 8.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-15 BMatP= 2.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-06-0.178D-05 0.154D-04-0.629D-04 0.304D-03-0.158D-02 Coeff-Com: 0.922D-02-0.124D-01-0.104D+00 0.111D+01 Coeff: 0.373D-06-0.178D-05 0.154D-04-0.629D-04 0.304D-03-0.158D-02 Coeff: 0.922D-02-0.124D-01-0.104D+00 0.111D+01 Gap= 0.468 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=4.59D-08 DE=-7.53D-13 OVMax= 8.33D-08 SCF Done: E(ROHF) = -56.2050013982 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0025 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.606516354841D+01 PE=-1.555264735250D+02 EE= 3.135063637975D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 19:15:22 2019, MaxMem= 13421772800 cpu: 9.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 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 1.02D-04 Largest core mixing into a valence orbital is 2.99D-05 Largest valence mixing into a core orbital is 1.02D-04 Largest core mixing into a valence orbital is 2.99D-05 Range of M.O.s used for correlation: 2 50 NBasis= 50 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 49 NOA= 4 NOB= 4 NVA= 45 NVB= 45 **** Warning!!: The largest alpha MO coefficient is 0.11402750D+02 **** Warning!!: The largest beta MO coefficient is 0.11402750D+02 Singles contribution to E2= -0.2169086697D-15 Leave Link 801 at Thu Apr 4 19:15:22 2019, MaxMem= 13421772800 cpu: 3.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 13421555739 LASXX= 109482 LTotXX= 109482 LenRXX= 227274 LTotAB= 117792 MaxLAS= 205408 LenRXY= 0 NonZer= 336756 LenScr= 917504 LnRSAI= 205408 LnScr1= 720896 LExtra= 0 Total= 2071082 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 4 LenV= 13421555739 LASXX= 109482 LTotXX= 109482 LenRXX= 208886 LTotAB= 99404 MaxLAS= 205408 LenRXY= 0 NonZer= 318368 LenScr= 917504 LnRSAI= 205408 LnScr1= 720896 LExtra= 0 Total= 2052694 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7514011844D-02 E2= -0.2309724409D-01 alpha-beta T2 = 0.4758319850D-01 E2= -0.1536157763D+00 beta-beta T2 = 0.7514011844D-02 E2= -0.2309724409D-01 ANorm= 0.1030830356D+01 E2 = -0.1998102645D+00 EUMP2 = -0.56404811662724D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.56205001398D+02 E(PMP2)= -0.56404811663D+02 Leave Link 804 at Thu Apr 4 19:15:23 2019, MaxMem= 13421772800 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1646166. 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= 1275 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= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.15753265D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.7729255D-02 conv= 1.00D-05. RLE energy= -0.1967234959 E3= -0.12618063D-01 EROMP3= -0.56417429725D+02 E4(SDQ)= -0.22540206D-02 ROMP4(SDQ)= -0.56419683746D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.19667506 E(Corr)= -56.401676460 NORM(A)= 0.10297657D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.8173094D-01 conv= 1.00D-05. RLE energy= -0.1987369796 DE(Corr)= -0.20905072 E(CORR)= -56.414052122 Delta=-1.24D-02 NORM(A)= 0.10303265D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.5922605D-01 conv= 1.00D-05. RLE energy= -0.2100630416 DE(Corr)= -0.20974854 E(CORR)= -56.414749943 Delta=-6.98D-04 NORM(A)= 0.10347002D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.3452163D-02 conv= 1.00D-05. RLE energy= -0.2200155297 DE(Corr)= -0.21316192 E(CORR)= -56.418163323 Delta=-3.41D-03 NORM(A)= 0.10401101D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.2436143D-02 conv= 1.00D-05. RLE energy= -0.2143999491 DE(Corr)= -0.21650793 E(CORR)= -56.421509331 Delta=-3.35D-03 NORM(A)= 0.10370584D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.1193975D-03 conv= 1.00D-05. RLE energy= -0.2148705858 DE(Corr)= -0.21470956 E(CORR)= -56.419710954 Delta= 1.80D-03 NORM(A)= 0.10373267D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.8740500D-04 conv= 1.00D-05. RLE energy= -0.2148672479 DE(Corr)= -0.21486863 E(CORR)= -56.419870025 Delta=-1.59D-04 NORM(A)= 0.10373292D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.2875247D-04 conv= 1.00D-05. RLE energy= -0.2148673352 DE(Corr)= -0.21486778 E(CORR)= -56.419869174 Delta= 8.52D-07 NORM(A)= 0.10373302D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.3203245D-05 conv= 1.00D-05. RLE energy= -0.2148672520 DE(Corr)= -0.21486717 E(CORR)= -56.419868563 Delta= 6.11D-07 NORM(A)= 0.10373306D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.3683165D-05 conv= 1.00D-05. RLE energy= -0.2148672917 DE(Corr)= -0.21486725 E(CORR)= -56.419868649 Delta=-8.53D-08 NORM(A)= 0.10373308D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.7778346D-06 conv= 1.00D-05. RLE energy= -0.2148672909 DE(Corr)= -0.21486727 E(CORR)= -56.419868668 Delta=-1.93D-08 NORM(A)= 0.10373308D+01 CI/CC converged in 11 iterations to DelEn=-1.93D-08 Conv= 1.00D-07 ErrA1= 8.78D-06 Conv= 1.00D-05 Largest amplitude= 2.96D-02 Time for triples= 941.73 seconds. T4(CCSD)= -0.57112462D-02 T5(CCSD)= 0.19281124D-03 CCSD(T)= -0.56425387103D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 1104.8 (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) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.55424 -1.14381 -0.62472 -0.62472 -0.43253 Alpha virt. eigenvalues -- 0.03562 0.05994 0.05994 0.14964 0.19726 Alpha virt. eigenvalues -- 0.20210 0.20210 0.29314 0.29314 0.34075 Alpha virt. eigenvalues -- 0.34226 0.34226 0.46853 0.52764 0.53456 Alpha virt. eigenvalues -- 0.53456 0.61542 0.64037 0.64037 0.70777 Alpha virt. eigenvalues -- 0.70777 0.84369 0.91755 0.91755 1.13914 Alpha virt. eigenvalues -- 1.20982 1.20982 1.35825 1.80835 1.80835 Alpha virt. eigenvalues -- 1.94975 2.05580 2.05580 2.10312 2.32772 Alpha virt. eigenvalues -- 2.32772 2.38040 2.40671 2.40671 2.67533 Alpha virt. eigenvalues -- 2.90163 2.90163 3.09388 3.52692 3.52692 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -15.55424 -1.14381 -0.62472 -0.62472 -0.43253 1 1 N 1S 0.99732 -0.19473 0.00000 0.00000 -0.06251 2 2S 0.01768 0.40916 0.00000 0.00000 0.14311 3 3S -0.01099 0.26537 0.00000 0.00000 0.29477 4 4S -0.00465 0.02154 0.00000 0.00000 0.08249 5 5PX 0.00000 0.00000 0.45651 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.45651 0.00000 7 5PZ -0.00190 -0.07377 0.00000 0.00000 0.53789 8 6PX 0.00000 0.00000 0.18228 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.18228 0.00000 10 6PZ 0.00168 0.01387 0.00000 0.00000 0.38406 11 7PX 0.00000 0.00000 0.00334 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00334 0.00000 13 7PZ 0.00049 -0.00597 0.00000 0.00000 0.07230 14 8D 0 -0.00017 -0.00064 0.00000 0.00000 -0.01605 15 8D+1 0.00000 0.00000 -0.02562 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.02562 0.00000 17 8D+2 0.00000 0.00000 0.00000 -0.01703 0.00000 18 8D-2 0.00000 0.00000 -0.01703 0.00000 0.00000 19 9D 0 0.00034 0.00805 0.00000 0.00000 -0.01982 20 9D+1 0.00000 0.00000 0.00922 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00922 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.02448 0.00000 23 9D-2 0.00000 0.00000 0.02448 0.00000 0.00000 24 2 H 1S 0.00012 0.19884 0.00000 0.38589 -0.10532 25 2S 0.00338 0.01190 0.00000 0.18840 -0.04989 26 3S 0.00039 -0.00021 0.00000 0.00927 -0.00547 27 4PX 0.00000 0.00000 0.01715 0.00000 0.00000 28 4PY 0.00055 -0.03431 0.00000 -0.02547 0.01471 29 4PZ -0.00020 0.01007 0.00000 0.01838 0.01541 30 5PX 0.00000 0.00000 -0.00317 0.00000 0.00000 31 5PY -0.00122 -0.00569 0.00000 -0.02664 0.00459 32 5PZ 0.00058 -0.00099 0.00000 0.00449 0.01515 33 3 H 1S 0.00012 0.19884 0.33419 -0.19295 -0.10532 34 2S 0.00338 0.01190 0.16316 -0.09420 -0.04989 35 3S 0.00039 -0.00021 0.00803 -0.00464 -0.00547 36 4PX 0.00048 -0.02972 -0.01481 0.01846 0.01274 37 4PY -0.00027 0.01716 0.01846 0.00650 -0.00736 38 4PZ -0.00020 0.01007 0.01591 -0.00919 0.01541 39 5PX -0.00106 -0.00493 -0.02078 0.01016 0.00397 40 5PY 0.00061 0.00285 0.01016 -0.00904 -0.00229 41 5PZ 0.00058 -0.00099 0.00389 -0.00224 0.01515 42 4 H 1S 0.00012 0.19884 -0.33419 -0.19295 -0.10532 43 2S 0.00338 0.01190 -0.16316 -0.09420 -0.04989 44 3S 0.00039 -0.00021 -0.00803 -0.00464 -0.00547 45 4PX -0.00048 0.02972 -0.01481 -0.01846 -0.01274 46 4PY -0.00027 0.01716 -0.01846 0.00650 -0.00736 47 4PZ -0.00020 0.01007 -0.01591 -0.00919 0.01541 48 5PX 0.00106 0.00493 -0.02078 -0.01016 -0.00397 49 5PY 0.00061 0.00285 -0.01016 -0.00904 -0.00229 50 5PZ 0.00058 -0.00099 -0.00389 -0.00224 0.01515 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.03562 0.05994 0.05994 0.14964 0.19726 1 1 N 1S -0.03296 0.00000 0.00000 0.00066 0.05681 2 2S 0.04783 0.00000 0.00000 -0.05410 -0.23841 3 3S 0.40864 0.00000 0.00000 0.41118 0.65026 4 4S 2.16112 0.00000 0.00000 3.55281 5.04124 5 5PX 0.00000 -0.06375 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.06375 0.00000 0.00000 7 5PZ -0.04098 0.00000 0.00000 0.17558 0.01627 8 6PX 0.00000 -0.17541 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.17541 0.00000 0.00000 10 6PZ -0.13323 0.00000 0.00000 -0.06349 -0.24762 11 7PX 0.00000 -1.02147 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -1.02147 0.00000 0.00000 13 7PZ -0.21826 0.00000 0.00000 -1.86050 0.05585 14 8D 0 0.00245 0.00000 0.00000 -0.01870 0.01327 15 8D+1 0.00000 0.00072 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00072 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00209 0.00000 0.00000 18 8D-2 0.00000 0.00209 0.00000 0.00000 0.00000 19 9D 0 -0.02228 0.00000 0.00000 0.06290 -0.13306 20 9D+1 0.00000 0.02905 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.02905 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00213 0.00000 0.00000 23 9D-2 0.00000 0.00213 0.00000 0.00000 0.00000 24 2 H 1S -0.00634 0.00000 -0.01114 -0.00912 0.00608 25 2S -0.42363 0.00000 0.45684 -1.02896 -1.05057 26 3S -0.74627 0.00000 3.74713 -0.49157 -0.78911 27 4PX 0.00000 -0.00226 0.00000 0.00000 0.00000 28 4PY -0.00230 0.00000 0.00309 0.03000 0.02616 29 4PZ 0.00047 0.00000 -0.00555 -0.01024 -0.00760 30 5PX 0.00000 0.06919 0.00000 0.00000 0.00000 31 5PY 0.06926 0.00000 -0.12250 0.12430 0.34449 32 5PZ -0.04114 0.00000 0.08146 0.16500 -0.30622 33 3 H 1S -0.00634 -0.00965 0.00557 -0.00912 0.00608 34 2S -0.42363 0.39564 -0.22842 -1.02896 -1.05057 35 3S -0.74627 3.24511 -1.87357 -0.49157 -0.78911 36 4PX -0.00199 0.00175 -0.00232 0.02598 0.02266 37 4PY 0.00115 -0.00232 -0.00092 -0.01500 -0.01308 38 4PZ 0.00047 -0.00480 0.00277 -0.01024 -0.00760 39 5PX 0.05998 -0.07458 0.08300 0.10765 0.29834 40 5PY -0.03463 0.08300 0.02127 -0.06215 -0.17224 41 5PZ -0.04114 0.07055 -0.04073 0.16500 -0.30622 42 4 H 1S -0.00634 0.00965 0.00557 -0.00912 0.00608 43 2S -0.42363 -0.39564 -0.22842 -1.02896 -1.05057 44 3S -0.74627 -3.24511 -1.87357 -0.49157 -0.78911 45 4PX 0.00199 0.00175 0.00232 -0.02598 -0.02266 46 4PY 0.00115 0.00232 -0.00092 -0.01500 -0.01308 47 4PZ 0.00047 0.00480 0.00277 -0.01024 -0.00760 48 5PX -0.05998 -0.07458 -0.08300 -0.10765 -0.29834 49 5PY -0.03463 -0.08300 0.02127 -0.06215 -0.17224 50 5PZ -0.04114 -0.07055 -0.04073 0.16500 -0.30622 11 12 13 14 15 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.20210 0.20210 0.29314 0.29314 0.34075 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.04280 2 2S 0.00000 0.00000 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0.00000 -0.01576 -0.01707 -0.00068 44 3S -0.00004 0.00000 -0.00059 -0.00068 -0.00002 45 4PX -0.00008 0.00000 0.00143 0.00010 0.00000 46 4PY 0.00006 0.00000 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00006 0.00000 0.00000 0.00000 48 5PX -0.00013 0.00000 -0.00334 -0.00250 -0.00004 49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PZ 0.00000 0.00023 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PX 0.00321 37 4PY 0.00000 0.00146 38 4PZ 0.00000 0.00000 0.00135 39 5PX 0.00065 0.00000 0.00000 0.00115 40 5PY 0.00000 0.00018 0.00000 0.00000 0.00040 41 5PZ 0.00000 0.00000 0.00029 0.00000 0.00000 42 4 H 1S 0.00143 0.00000 0.00000 -0.00334 0.00000 43 2S 0.00010 0.00000 0.00000 -0.00250 0.00000 44 3S 0.00000 0.00000 0.00000 -0.00004 0.00000 45 4PX 0.00045 0.00000 0.00000 0.00003 0.00000 46 4PY 0.00000 0.00000 0.00000 0.00000 -0.00006 47 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 48 5PX 0.00003 0.00000 0.00000 -0.00009 0.00000 49 5PY 0.00000 -0.00006 0.00000 0.00000 -0.00001 50 5PZ 0.00000 0.00000 0.00006 0.00000 0.00000 41 42 43 44 45 41 5PZ 0.00050 42 4 H 1S 0.00000 0.39908 43 2S 0.00000 0.11002 0.07627 44 3S 0.00000 0.00250 0.00286 0.00023 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00321 46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PZ 0.00006 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00000 0.00000 0.00000 0.00000 0.00065 49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PZ 0.00023 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.00146 47 4PZ 0.00000 0.00135 48 5PX 0.00000 0.00000 0.00115 49 5PY 0.00018 0.00000 0.00000 0.00040 50 5PZ 0.00000 0.00029 0.00000 0.00000 0.00050 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99881 0.99941 0.99941 0.00000 2 2S 0.76354 0.38177 0.38177 0.00000 3 3S 0.60027 0.30014 0.30014 0.00000 4 4S 0.04336 0.02168 0.02168 0.00000 5 5PX 0.71613 0.35806 0.35806 0.00000 6 5PY 0.71613 0.35806 0.35806 0.00000 7 5PZ 0.91047 0.45523 0.45523 0.00000 8 6PX 0.31511 0.15755 0.15755 0.00000 9 6PY 0.31511 0.15755 0.15755 0.00000 10 6PZ 0.65600 0.32800 0.32800 0.00000 11 7PX 0.00298 0.00149 0.00149 0.00000 12 7PY 0.00298 0.00149 0.00149 0.00000 13 7PZ 0.07047 0.03523 0.03523 0.00000 14 8D 0 0.00056 0.00028 0.00028 0.00000 15 8D+1 0.00761 0.00381 0.00381 0.00000 16 8D-1 0.00761 0.00381 0.00381 0.00000 17 8D+2 0.00487 0.00243 0.00243 0.00000 18 8D-2 0.00487 0.00243 0.00243 0.00000 19 9D 0 -0.00016 -0.00008 -0.00008 0.00000 20 9D+1 -0.00344 -0.00172 -0.00172 0.00000 21 9D-1 -0.00344 -0.00172 -0.00172 0.00000 22 9D+2 -0.00894 -0.00447 -0.00447 0.00000 23 9D-2 -0.00894 -0.00447 -0.00447 0.00000 24 2 H 1S 0.74454 0.37227 0.37227 0.00000 25 2S 0.15595 0.07798 0.07798 0.00000 26 3S 0.00106 0.00053 0.00053 0.00000 27 4PX 0.00871 0.00436 0.00436 0.00000 28 4PY 0.03201 0.01600 0.01600 0.00000 29 4PZ 0.01602 0.00801 0.00801 0.00000 30 5PX -0.00313 -0.00156 -0.00156 0.00000 31 5PY -0.00952 -0.00476 -0.00476 0.00000 32 5PZ 0.01702 0.00851 0.00851 0.00000 33 3 H 1S 0.74454 0.37227 0.37227 0.00000 34 2S 0.15595 0.07798 0.07798 0.00000 35 3S 0.00106 0.00053 0.00053 0.00000 36 4PX 0.02618 0.01309 0.01309 0.00000 37 4PY 0.01454 0.00727 0.00727 0.00000 38 4PZ 0.01602 0.00801 0.00801 0.00000 39 5PX -0.00792 -0.00396 -0.00396 0.00000 40 5PY -0.00472 -0.00236 -0.00236 0.00000 41 5PZ 0.01702 0.00851 0.00851 0.00000 42 4 H 1S 0.74454 0.37227 0.37227 0.00000 43 2S 0.15595 0.07798 0.07798 0.00000 44 3S 0.00106 0.00053 0.00053 0.00000 45 4PX 0.02618 0.01309 0.01309 0.00000 46 4PY 0.01454 0.00727 0.00727 0.00000 47 4PZ 0.01602 0.00801 0.00801 0.00000 48 5PX -0.00792 -0.00396 -0.00396 0.00000 49 5PY -0.00472 -0.00236 -0.00236 0.00000 50 5PZ 0.01702 0.00851 0.00851 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 N 5.992392 0.373192 0.373192 0.373192 2 H 0.373192 0.716644 -0.063580 -0.063580 3 H 0.373192 -0.063580 0.716644 -0.063580 4 H 0.373192 -0.063580 -0.063580 0.716644 Atomic-Atomic Spin Densities. 1 2 3 4 1 N 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 N -0.111968 0.000000 2 H 0.037323 0.000000 3 H 0.037323 0.000000 4 H 0.037323 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 Electronic spatial extent (au): = 26.8071 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6843 Tot= 1.6843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2916 YY= -6.2916 ZZ= -9.2615 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9900 YY= 0.9900 ZZ= -1.9799 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9232 ZZZ= -1.5100 XYY= 0.0000 XXY= -0.9232 XXZ= -0.9374 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9374 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.0827 YYYY= -10.0827 ZZZZ= -12.6783 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3468 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.3609 XXZZ= -3.9075 YYZZ= -3.9075 XXYZ= 0.3468 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190567219859D+01 E-N=-1.555264734891D+02 KE= 5.606516354841D+01 Symmetry A' KE= 5.348357404179D+01 Symmetry A" KE= 2.581589506624D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.554244 22.124523 2 (A1)--O -1.143813 1.789417 3 (E)--O -0.624715 1.290795 4 (E)--O -0.624715 1.290795 5 (A1)--O -0.432531 1.537052 6 (A1)--V 0.035616 0.098238 7 (E)--V 0.059944 0.085550 8 (E)--V 0.059944 0.085550 9 (A1)--V 0.149640 0.272492 10 (A1)--V 0.197255 0.433722 11 (E)--V 0.202097 0.254908 12 (E)--V 0.202097 0.254908 13 (E)--V 0.293139 0.644952 14 (E)--V 0.293139 0.644952 15 (A1)--V 0.340745 0.505296 16 (E)--V 0.342257 0.416503 17 (E)--V 0.342257 0.416503 18 (A1)--V 0.468530 0.836867 19 (A2)--V 0.527640 0.566246 20 (E)--V 0.534557 0.663925 21 (E)--V 0.534557 0.663925 22 (A1)--V 0.615420 1.172497 23 (E)--V 0.640373 0.782915 24 (E)--V 0.640373 0.782915 25 (E)--V 0.707771 1.262525 26 (E)--V 0.707771 1.262525 27 (A1)--V 0.843687 1.069962 28 (E)--V 0.917553 1.108413 29 (E)--V 0.917553 1.108413 30 (A1)--V 1.139136 2.129766 31 (E)--V 1.209823 2.319876 32 (E)--V 1.209823 2.319876 33 (A1)--V 1.358248 3.107250 34 (E)--V 1.808352 2.575595 35 (E)--V 1.808352 2.575595 36 (A2)--V 1.949753 2.336323 37 (E)--V 2.055797 2.455654 38 (E)--V 2.055797 2.455654 39 (A1)--V 2.103122 2.576682 40 (E)--V 2.327721 2.967007 41 (E)--V 2.327721 2.967007 42 (A1)--V 2.380399 3.574502 43 (E)--V 2.406709 3.776922 44 (E)--V 2.406709 3.776922 45 (A1)--V 2.675328 3.622282 46 (E)--V 2.901631 3.662154 47 (E)--V 2.901631 3.662154 48 (A1)--V 3.093877 4.463543 49 (E)--V 3.526919 4.966049 50 (E)--V 3.526919 4.966049 Total kinetic energy from orbitals= 5.606516354841D+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 4 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 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 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H3N1\LOOS\04-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1. 01719433,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.0 1719433,2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\H F=-56.2050014\MP2=-56.4048117\MP3=-56.4174297\PUHF=-56.2050014\PMP2-0= -56.4048117\MP4SDQ=-56.4196837\CCSD=-56.4198687\CCSD(T)=-56.4253871\RM SD=3.311e-09\PG=C03V [C3(N1),3SGV(H1)]\\@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 19 minutes 5.7 seconds. File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:16:11 2019.