Entering Link 1 = C:\G09W\l1.exe PID= 32452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Oct-2013 ****************************************** %Chk=Your-chkfile.chk %Mem=256MB %NProc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------- #P hf/6-31G* Opt=(Tight,CalcFC) Freq SCF(Conver=8) Test ------------------------------------------------------- 1/7=10,10=4,18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,6=8,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/7=10,10=4,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,6=8,38=5/2; 7//1,2,3,16; 1/7=10,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sun Oct 13 01:36:03 2013, MaxMem= 33554432 cpu: 1.0 (Enter C:\G09W\l101.exe) ------------------------------------------------- Gaussian optimization output to be used by R.E.D. ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.788 0.595 0. H -0.454 -0.348 0. H -0.454 1.066 0.816 H -0.454 1.066 -0.816 NAtoms= 4 NQM= 4 NQMF= 0 NMic= 0 NMicF= 0 NTot= 4. 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 Leave Link 101 at Sun Oct 13 01:36:03 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0004 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9996 calculate D2E/DX2 analytically ! ! R3 R(1,4) 0.9996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4259 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4259 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 109.4332 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -119.8936 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 13 01:36:03 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.788000 0.595000 0.000000 2 1 0 -0.454000 -0.348000 0.000000 3 1 0 -0.454000 1.066000 0.816000 4 1 0 -0.454000 1.066000 -0.816000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000402 0.000000 3 H 0.999626 1.632560 0.000000 4 H 0.999626 1.632560 1.632000 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 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 0.100200 0.000000 2 1 0 -0.942666 -0.234741 0.000000 3 1 0 0.471333 -0.233330 0.816000 4 1 0 0.471333 -0.233330 -0.816000 --------------------------------------------------------------------- Rotational constants (GHZ): 312.0536541 311.8171138 188.1884733 Leave Link 202 at Sun Oct 13 01:36:04 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0865297337 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 NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.33D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Oct 13 01:36:04 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\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= 21 RedAO= T NBF= 15 6 NBsUse= 21 1.00D-06 NBFU= 15 6 Leave Link 302 at Sun Oct 13 01:36:05 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 13 01:36:05 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -56.3359716732637 Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') Virtual (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Sun Oct 13 01:36:06 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=866545. IEnd= 19735 IEndB= 19735 NGot= 33554432 MDV= 33524976 LenX= 33524976 LenY= 33524094 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -56.0685733770761 DIIS: error= 8.87D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -56.0685733770761 IErMin= 1 ErrMin= 8.87D-02 ErrMax= 8.87D-02 EMaxC= 1.00D-01 BMatC= 1.52D-01 BMatP= 1.52D-01 IDIUse=3 WtCom= 1.13D-01 WtEn= 8.87D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.518 Goal= None Shift= 0.000 GapD= 0.518 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.65D-02 MaxDP=1.53D-01 OVMax= 1.40D-01 Cycle 2 Pass 1 IDiag 1: E= -56.1541407954697 Delta-E= -0.085567418394 Rises=F Damp=F DIIS: error= 4.41D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -56.1541407954697 IErMin= 2 ErrMin= 4.41D-02 ErrMax= 4.41D-02 EMaxC= 1.00D-01 BMatC= 3.85D-02 BMatP= 1.52D-01 IDIUse=3 WtCom= 5.59D-01 WtEn= 4.41D-01 Coeff-Com: 0.316D+00 0.684D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.176D+00 0.824D+00 Gap= 0.663 Goal= None Shift= 0.000 RMSDP=7.18D-03 MaxDP=6.50D-02 DE=-8.56D-02 OVMax= 5.81D-02 Cycle 3 Pass 1 IDiag 1: E= -56.1819971474720 Delta-E= -0.027856352002 Rises=F Damp=F DIIS: error= 1.22D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -56.1819971474720 IErMin= 3 ErrMin= 1.22D-02 ErrMax= 1.22D-02 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 3.85D-02 IDIUse=3 WtCom= 8.78D-01 WtEn= 1.22D-01 Coeff-Com: -0.279D-01 0.167D+00 0.860D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.245D-01 0.147D+00 0.877D+00 Gap= 0.635 Goal= None Shift= 0.000 RMSDP=1.55D-03 MaxDP=1.36D-02 DE=-2.79D-02 OVMax= 1.35D-02 Cycle 4 Pass 1 IDiag 1: E= -56.1840044966656 Delta-E= -0.002007349194 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -56.1840044966656 IErMin= 4 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 2.40D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: 0.671D-02-0.704D-01-0.232D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.663D-02-0.696D-01-0.229D+00 0.129D+01 Gap= 0.637 Goal= None Shift= 0.000 RMSDP=2.40D-04 MaxDP=2.13D-03 DE=-2.01D-03 OVMax= 2.17D-03 Cycle 5 Pass 1 IDiag 1: E= -56.1840225742066 Delta-E= -0.000018077541 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -56.1840225742066 IErMin= 5 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.68D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.402D-03 0.785D-02 0.190D-01-0.247D+00 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.402D-03 0.784D-02 0.190D-01-0.247D+00 0.122D+01 Gap= 0.637 Goal= None Shift= 0.000 RMSDP=7.00D-05 MaxDP=4.96D-04 DE=-1.81D-05 OVMax= 5.46D-04 Cycle 6 Pass 1 IDiag 1: E= -56.1840230061339 Delta-E= -0.000000431927 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -56.1840230061339 IErMin= 6 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 6.64D-09 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03 0.191D-02 0.803D-02-0.132D-01-0.282D+00 0.129D+01 Coeff: -0.273D-03 0.191D-02 0.803D-02-0.132D-01-0.282D+00 0.129D+01 Gap= 0.637 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=1.48D-04 DE=-4.32D-07 OVMax= 1.66D-04 Cycle 7 Pass 1 IDiag 1: E= -56.1840230352323 Delta-E= -0.000000029098 Rises=F Damp=F DIIS: error= 5.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -56.1840230352323 IErMin= 7 ErrMin= 5.64D-06 ErrMax= 5.64D-06 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 6.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.103D-02-0.385D-02 0.136D-01 0.889D-01-0.602D+00 Coeff-Com: 0.150D+01 Coeff: 0.117D-03-0.103D-02-0.385D-02 0.136D-01 0.889D-01-0.602D+00 Coeff: 0.150D+01 Gap= 0.637 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=2.50D-05 DE=-2.91D-08 OVMax= 3.77D-05 Cycle 8 Pass 1 IDiag 1: E= -56.1840230368851 Delta-E= -0.000000001653 Rises=F Damp=F DIIS: error= 7.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -56.1840230368851 IErMin= 8 ErrMin= 7.57D-07 ErrMax= 7.57D-07 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 4.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.152D-03 0.523D-03-0.310D-02-0.279D-02 0.646D-01 Coeff-Com: -0.325D+00 0.127D+01 Coeff: -0.137D-04 0.152D-03 0.523D-03-0.310D-02-0.279D-02 0.646D-01 Coeff: -0.325D+00 0.127D+01 Gap= 0.637 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=3.88D-06 DE=-1.65D-09 OVMax= 4.94D-06 Cycle 9 Pass 1 IDiag 1: E= -56.1840230369168 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 8.58D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -56.1840230369168 IErMin= 9 ErrMin= 8.58D-08 ErrMax= 8.58D-08 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-05-0.225D-04-0.678D-04 0.621D-03-0.118D-02-0.539D-02 Coeff-Com: 0.610D-01-0.332D+00 0.128D+01 Coeff: 0.141D-05-0.225D-04-0.678D-04 0.621D-03-0.118D-02-0.539D-02 Coeff: 0.610D-01-0.332D+00 0.128D+01 Gap= 0.637 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=2.12D-07 DE=-3.18D-11 OVMax= 2.10D-07 Cycle 10 Pass 1 IDiag 1: E= -56.1840230369171 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.05D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -56.1840230369171 IErMin=10 ErrMin= 7.05D-09 ErrMax= 7.05D-09 EMaxC= 1.00D-01 BMatC= 1.62D-15 BMatP= 1.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-07 0.151D-05 0.384D-05-0.632D-04 0.236D-03 0.433D-04 Coeff-Com: -0.576D-02 0.362D-01-0.185D+00 0.115D+01 Coeff: -0.198D-07 0.151D-05 0.384D-05-0.632D-04 0.236D-03 0.433D-04 Coeff: -0.576D-02 0.362D-01-0.185D+00 0.115D+01 Gap= 0.637 Goal= None Shift= 0.000 RMSDP=2.83D-09 MaxDP=1.94D-08 DE=-2.98D-13 OVMax= 1.51D-08 SCF Done: E(RHF) = -56.1840230369 A.U. after 10 cycles Convg = 0.2829D-08 -V/T = 2.0015 KE= 5.610061148951D+01 PE=-1.559558316090D+02 EE= 3.158466734892D+01 Leave Link 502 at Sun Oct 13 01:36:06 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l801.exe) Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 21 NOA= 5 NOB= 5 NVA= 16 NVB= 16 Leave Link 801 at Sun Oct 13 01:36:07 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l1101.exe) Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Leave Link 1101 at Sun Oct 13 01:36:07 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Oct 13 01:36:08 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 4. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 33554354. G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Sun Oct 13 01:36:09 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-06 RMS, and 1.0D-05 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 33554400 using IRadAn= 2. Keep R1 ints in memory in canonical form, NReq=847114. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 6.67D-12 8.33D-07 XBig12= 3.44D-02 9.49D-02. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 6.67D-12 8.33D-07 XBig12= 2.71D-03 2.81D-02. 9 vectors produced by pass 2 Test12= 6.67D-12 8.33D-07 XBig12= 1.13D-04 5.97D-03. 8 vectors produced by pass 3 Test12= 6.67D-12 8.33D-07 XBig12= 3.07D-07 2.99D-04. 4 vectors produced by pass 4 Test12= 6.67D-12 8.33D-07 XBig12= 7.78D-10 1.81D-05. 1 vectors produced by pass 5 Test12= 6.67D-12 8.33D-07 XBig12= 3.89D-12 1.00D-06. Inverted reduced A of dimension 40 with in-core refinement. FullF1: Do perturbations 4 to 12. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Sun Oct 13 01:36:10 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') Virtual (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.53105 -1.13664 -0.63142 -0.63118 -0.41265 Alpha virt. eigenvalues -- 0.22479 0.32622 0.32636 0.90302 0.90310 Alpha virt. eigenvalues -- 0.97018 1.19778 1.23782 1.23829 1.34441 Alpha virt. eigenvalues -- 1.96623 1.96624 2.32216 2.76716 2.76796 Alpha virt. eigenvalues -- 4.10279 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.007476 0.333752 0.333816 0.333816 2 H 0.333752 0.379010 -0.024474 -0.024474 3 H 0.333816 -0.024474 0.378805 -0.024485 4 H 0.333816 -0.024474 -0.024485 0.378805 Mulliken atomic charges: 1 1 N -1.008861 2 H 0.336186 3 H 0.336338 4 H 0.336338 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -1.473328 2 H 0.491074 3 H 0.491127 4 H 0.491127 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 25.8645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0013 Y= -1.7770 Z= 0.0000 Tot= 1.7770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9509 YY= -8.9617 ZZ= -5.9520 XY= 0.0029 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0039 YY= -2.0069 ZZ= 1.0029 XY= 0.0029 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9238 YYY= -1.6811 ZZZ= 0.0000 XYY= 0.0002 XXY= -0.8914 XXZ= 0.0000 XZZ= 0.9267 YZZ= -0.8891 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.9547 YYYY= -9.5317 ZZZZ= -8.9497 XXXY= 0.2953 XXXZ= 0.0000 YYYX= -0.0012 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1931 XXZZ= -2.9841 YYZZ= -3.1931 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2951 N-N= 1.208652973367D+01 E-N=-1.559558317362D+02 KE= 5.610061148951D+01 Symmetry A' KE= 5.348491061444D+01 Symmetry A" KE= 2.615700875072D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 7.037 0.005 4.029 0.000 0.000 7.030 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Oct 13 01:36:10 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Oct 13 01:36:11 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 13 01:36:11 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100147 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Sun Oct 13 01:36:12 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole = 5.10950681D-04-6.99121518D-01-5.74627104D-17 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.008630405 -0.000708227 0.000000000 2 1 0.002707478 0.001254292 0.000000000 3 1 0.002961464 -0.000273033 -0.000463090 4 1 0.002961464 -0.000273033 0.000463090 ------------------------------------------------------------------- Cartesian Forces: Max 0.008630405 RMS 0.002915586 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.217922D+00 2 0.106003D-02 0.775215D+00 3 0.000000D+00 0.000000D+00 0.777948D+00 4 -0.726042D-01 0.185990D+00 0.000000D+00 0.685865D-01 5 0.126188D+00 -0.437199D+00 0.000000D+00 -0.146317D+00 0.470426D+00 6 0.000000D+00 0.000000D+00 -0.792745D-01 0.000000D+00 0.000000D+00 7 -0.726591D-01 -0.935251D-01 -0.162011D+00 0.200881D-02 0.100644D-01 8 -0.636240D-01 -0.169008D+00 -0.156063D+00 -0.198367D-01 -0.166138D-01 9 -0.110175D+00 -0.156029D+00 -0.349337D+00 -0.156298D-03 0.418324D-02 10 -0.726591D-01 -0.935251D-01 0.162011D+00 0.200881D-02 0.100644D-01 11 -0.636240D-01 -0.169008D+00 0.156063D+00 -0.198367D-01 -0.166138D-01 12 0.110175D+00 0.156029D+00 -0.349337D+00 0.156298D-03 -0.418324D-02 6 7 8 9 10 6 0.720618D-01 7 0.171019D-01 0.686322D-01 8 -0.391503D-01 0.736697D-01 0.171922D+00 9 0.360636D-02 0.127620D+00 0.173529D+00 0.372438D+00 10 -0.171019D-01 0.201817D-02 0.979101D-02 -0.172886D-01 0.686322D-01 11 0.391503D-01 0.979101D-02 0.137002D-01 -0.216838D-01 0.736697D-01 12 0.360636D-02 0.172886D-01 0.216838D-01 -0.267078D-01 -0.127620D+00 11 12 11 0.171922D+00 12 -0.173529D+00 0.372438D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.517729D+00 2 -0.194876D-02 0.520304D+00 3 -0.194876D-02 -0.196452D-02 0.520304D+00 4 0.703922D-02 0.701493D-02 -0.941200D-02 0.680905D-01 5 0.170808D-01 -0.433361D-02 0.195137D-01 -0.517708D-01 0.143096D+00 6 -0.435555D-02 0.170806D-01 0.195486D-01 -0.517674D-01 -0.318373D-01 7 -0.163688D-01 -0.163506D-01 -0.123020D-01 -0.201630D-01 -0.451237D-02 6 7 6 0.143110D+00 7 -0.451076D-02 0.301633D-01 Leave Link 716 at Sun Oct 13 01:36:13 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004226334 RMS 0.002296484 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22965D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.51773 R2 -0.00195 0.52030 R3 -0.00195 -0.00196 0.52030 A1 0.00704 0.00701 -0.00941 0.06809 A2 0.01708 -0.00433 0.01951 -0.05177 0.14310 A3 -0.00436 0.01708 0.01955 -0.05177 -0.03184 D1 -0.01637 -0.01635 -0.01230 -0.02016 -0.00451 A3 D1 A3 0.14311 D1 -0.00451 0.03016 Eigenvalues --- 0.04090 0.16431 0.17362 0.51789 0.52246 Eigenvalues --- 0.523611000.00000 RFO step: Lambda=-7.29700749D-04 EMin= 4.09046909D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02948482 RMS(Int)= 0.00230887 Iteration 2 RMS(Cart)= 0.00132875 RMS(Int)= 0.00182708 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00182708 ClnCor: largest displacement from symmetrization is 1.18D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89049 -0.00028 0.00000 0.00445 0.00445 1.89494 R2 1.88902 0.00048 0.00000 0.00588 0.00588 1.89490 R3 1.88902 0.00048 0.00000 0.00596 0.00588 1.89490 A1 1.90984 -0.00044 0.00000 -0.04184 -0.04515 1.86469 A2 1.90984 -0.00303 0.00000 -0.04372 -0.04515 1.86469 A3 1.90997 -0.00302 0.00000 -0.04384 -0.04519 1.86478 D1 -2.09254 0.00423 0.00000 0.10456 0.10164 -1.99090 Item Value Threshold Converged? Maximum Force 0.004226 0.000015 NO RMS Force 0.002296 0.000010 NO Maximum Displacement 0.058743 0.000060 NO RMS Displacement 0.030040 0.000040 NO Predicted change in Energy=-3.708650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 13 01:36:13 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.819086 0.594775 0.000000 2 1 0 -0.443694 -0.335064 0.000000 3 1 0 -0.443603 1.059618 0.805245 4 1 0 -0.443603 1.059618 -0.805245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.002757 0.000000 3 H 1.002739 1.610453 0.000000 4 H 1.002739 1.610453 1.610490 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 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 0.112636 0.000000 2 1 0 -0.929788 -0.262883 0.000000 3 1 0 0.464894 -0.262784 0.805245 4 1 0 0.464894 -0.262784 -0.805245 --------------------------------------------------------------------- Rotational constants (GHZ): 304.9178408 304.9030859 193.3434319 Leave Link 202 at Sun Oct 13 01:36:13 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0680616195 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 NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.33D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Oct 13 01:36:14 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\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= 21 RedAO= T NBF= 15 6 NBsUse= 21 1.00D-06 NBFU= 15 6 Leave Link 302 at Sun Oct 13 01:36:14 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 13 01:36:15 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') Virtual (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -56.3351731554857 Leave Link 401 at Sun Oct 13 01:36:15 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=866545. IEnd= 19735 IEndB= 19735 NGot= 33554432 MDV= 33524976 LenX= 33524976 LenY= 33524094 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -56.1838303319867 DIIS: error= 5.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -56.1838303319867 IErMin= 1 ErrMin= 5.42D-03 ErrMax= 5.42D-03 EMaxC= 1.00D-01 BMatC= 4.35D-04 BMatP= 4.35D-04 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.42D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.641 Goal= None Shift= 0.000 GapD= 0.641 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.06D-03 MaxDP=7.42D-03 OVMax= 7.27D-03 Cycle 2 Pass 1 IDiag 1: E= -56.1843056329300 Delta-E= -0.000475300943 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -56.1843056329300 IErMin= 2 ErrMin= 1.08D-03 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 2.37D-05 BMatP= 4.35D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: -0.119D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+00 0.112D+01 Gap= 0.644 Goal= None Shift= 0.000 RMSDP=4.07D-04 MaxDP=3.03D-03 DE=-4.75D-04 OVMax= 3.58D-03 Cycle 3 Pass 1 IDiag 1: E= -56.1843432760609 Delta-E= -0.000037643131 Rises=F Damp=F DIIS: error= 3.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -56.1843432760609 IErMin= 3 ErrMin= 3.43D-04 ErrMax= 3.43D-04 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 2.37D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 Coeff-Com: -0.647D-01 0.185D+00 0.880D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.645D-01 0.184D+00 0.880D+00 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=9.15D-04 DE=-3.76D-05 OVMax= 1.22D-03 Cycle 4 Pass 1 IDiag 1: E= -56.1843477963080 Delta-E= -0.000004520247 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -56.1843477963080 IErMin= 4 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 2.82D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.106D-02-0.839D-01 0.919D-01 0.991D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.106D-02-0.838D-01 0.918D-01 0.991D+00 Gap= 0.644 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=4.57D-04 DE=-4.52D-06 OVMax= 6.16D-04 Cycle 5 Pass 1 IDiag 1: E= -56.1843485403522 Delta-E= -0.000000744044 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -56.1843485403522 IErMin= 5 ErrMin= 3.80D-05 ErrMax= 3.80D-05 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 3.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-02 0.915D-02-0.936D-01-0.334D+00 0.141D+01 Coeff: 0.491D-02 0.915D-02-0.936D-01-0.334D+00 0.141D+01 Gap= 0.644 Goal= None Shift= 0.000 RMSDP=3.91D-05 MaxDP=2.54D-04 DE=-7.44D-07 OVMax= 3.35D-04 Cycle 6 Pass 1 IDiag 1: E= -56.1843486453535 Delta-E= -0.000000105001 Rises=F Damp=F DIIS: error= 7.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -56.1843486453535 IErMin= 6 ErrMin= 7.83D-06 ErrMax= 7.83D-06 EMaxC= 1.00D-01 BMatC= 6.82D-10 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-02-0.590D-03 0.337D-01 0.896D-01-0.544D+00 0.142D+01 Coeff: -0.214D-02-0.590D-03 0.337D-01 0.896D-01-0.544D+00 0.142D+01 Gap= 0.644 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=4.12D-05 DE=-1.05D-07 OVMax= 4.95D-05 Cycle 7 Pass 1 IDiag 1: E= -56.1843486478559 Delta-E= -0.000000002502 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -56.1843486478559 IErMin= 7 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 6.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-03 0.949D-04-0.856D-02-0.182D-01 0.137D+00-0.459D+00 Coeff-Com: 0.135D+01 Coeff: 0.518D-03 0.949D-04-0.856D-02-0.182D-01 0.137D+00-0.459D+00 Coeff: 0.135D+01 Gap= 0.644 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=3.71D-06 DE=-2.50D-09 OVMax= 3.22D-06 Cycle 8 Pass 1 IDiag 1: E= -56.1843486478888 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -56.1843486478888 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 1.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.769D-04-0.322D-04 0.138D-02 0.272D-02-0.217D-01 0.784D-01 Coeff-Com: -0.292D+00 0.123D+01 Coeff: -0.769D-04-0.322D-04 0.138D-02 0.272D-02-0.217D-01 0.784D-01 Coeff: -0.292D+00 0.123D+01 Gap= 0.644 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=3.46D-07 DE=-3.29D-11 OVMax= 2.90D-07 Cycle 9 Pass 1 IDiag 1: E= -56.1843486478891 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.25D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -56.1843486478891 IErMin= 9 ErrMin= 5.25D-09 ErrMax= 5.25D-09 EMaxC= 1.00D-01 BMatC= 6.10D-16 BMatP= 1.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-04 0.532D-05-0.241D-03-0.480D-03 0.386D-02-0.142D-01 Coeff-Com: 0.550D-01-0.263D+00 0.122D+01 Coeff: 0.135D-04 0.532D-05-0.241D-03-0.480D-03 0.386D-02-0.142D-01 Coeff: 0.550D-01-0.263D+00 0.122D+01 Gap= 0.644 Goal= None Shift= 0.000 RMSDP=1.48D-09 MaxDP=1.03D-08 DE=-3.27D-13 OVMax= 1.50D-08 SCF Done: E(RHF) = -56.1843486479 A.U. after 9 cycles Convg = 0.1484D-08 -V/T = 2.0015 KE= 5.610290148019D+01 PE=-1.559059006454D+02 EE= 3.155058889782D+01 Leave Link 502 at Sun Oct 13 01:36:16 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Oct 13 01:36:16 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 13 01:36:17 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Sun Oct 13 01:36:17 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole = 3.06939471D-05-7.63114012D-01 0.00000000D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001250658 -0.000023898 0.000000000 2 1 -0.000423294 -0.000303253 0.000000000 3 1 -0.000413682 0.000163575 0.000270009 4 1 -0.000413682 0.000163575 -0.000270009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250658 RMS 0.000445107 Leave Link 716 at Sun Oct 13 01:36:17 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000664423 RMS 0.000404342 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40434D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.26D-04 DEPred=-3.71D-04 R= 8.78D-01 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 5.0454D-01 3.8581D-01 Trust test= 8.78D-01 RLast= 1.29D-01 DXMaxT set to 3.86D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.51781 R2 -0.00192 0.52011 R3 -0.00194 -0.00213 0.52016 A1 0.00714 0.00708 -0.00937 0.06820 A2 0.01763 -0.00377 0.01993 -0.05119 0.14594 A3 -0.00381 0.01764 0.01996 -0.05119 -0.02900 D1 -0.01708 -0.01718 -0.01293 -0.02089 -0.00796 A3 D1 A3 0.14594 D1 -0.00795 0.03426 Use linear search instead of GDIIS. Eigenvalues --- 0.04784 0.16600 0.17362 0.51815 0.52228 Eigenvalues --- 0.523611000.00000 RFO step: Lambda=-1.78636846D-07 EMin= 4.78411260D-02 Quartic linear search produced a step of -0.12532. Iteration 1 RMS(Cart)= 0.00392799 RMS(Int)= 0.00019594 Iteration 2 RMS(Cart)= 0.00001964 RMS(Int)= 0.00019472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019472 ClnCor: largest displacement from symmetrization is 2.37D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89494 0.00012 -0.00056 0.00015 -0.00040 1.89453 R2 1.89490 0.00014 -0.00074 0.00037 -0.00045 1.89445 R3 1.89490 0.00014 -0.00074 0.00034 -0.00045 1.89445 A1 1.86469 0.00012 0.00566 -0.00031 0.00583 1.87052 A2 1.86469 0.00057 0.00566 0.00026 0.00583 1.87052 A3 1.86478 0.00056 0.00566 0.00016 0.00602 1.87079 D1 -1.99090 -0.00066 -0.01274 0.00016 -0.01233 -2.00323 Item Value Threshold Converged? Maximum Force 0.000664 0.000015 NO RMS Force 0.000404 0.000010 NO Maximum Displacement 0.007312 0.000060 NO RMS Displacement 0.003899 0.000040 NO Predicted change in Energy=-8.696946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 13 01:36:18 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.815216 0.594786 0.000000 2 1 0 -0.444981 -0.336888 0.000000 3 1 0 -0.444882 1.060465 0.806847 4 1 0 -0.444882 1.060465 -0.806847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.002542 0.000000 3 H 1.002500 1.613567 0.000000 4 H 1.002500 1.613567 1.613694 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 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 0.111090 0.000000 2 1 0 -0.931569 -0.259410 0.000000 3 1 0 0.465784 -0.259112 0.806847 4 1 0 0.465784 -0.259112 -0.806847 --------------------------------------------------------------------- Rotational constants (GHZ): 305.7556167 305.7046711 192.5906806 Leave Link 202 at Sun Oct 13 01:36:18 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0686896400 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 NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.33D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Oct 13 01:36:18 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\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= 21 RedAO= T NBF= 15 6 NBsUse= 21 1.00D-06 NBFU= 15 6 Leave Link 302 at Sun Oct 13 01:36:19 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 13 01:36:19 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') Virtual (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Sun Oct 13 01:36:19 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=866545. IEnd= 19735 IEndB= 19735 NGot= 33554432 MDV= 33524976 LenX= 33524976 LenY= 33524094 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -56.1843484906856 DIIS: error= 6.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -56.1843484906856 IErMin= 1 ErrMin= 6.75D-04 ErrMax= 6.75D-04 EMaxC= 1.00D-01 BMatC= 6.66D-06 BMatP= 6.66D-06 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=9.15D-04 OVMax= 8.78D-04 Cycle 2 Pass 1 IDiag 1: E= -56.1843557120441 Delta-E= -0.000007221359 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -56.1843557120441 IErMin= 2 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 6.66D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.131D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.131D+00 0.113D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=4.98D-05 MaxDP=3.57D-04 DE=-7.22D-06 OVMax= 4.37D-04 Cycle 3 Pass 1 IDiag 1: E= -56.1843562677984 Delta-E= -0.000000555754 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -56.1843562677984 IErMin= 3 ErrMin= 3.54D-05 ErrMax= 3.54D-05 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-01 0.146D+00 0.911D+00 Coeff: -0.569D-01 0.146D+00 0.911D+00 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.08D-04 DE=-5.56D-07 OVMax= 1.44D-04 Cycle 4 Pass 1 IDiag 1: E= -56.1843563254492 Delta-E= -0.000000057651 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -56.1843563254492 IErMin= 4 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.459D-03-0.804D-01 0.131D+00 0.949D+00 Coeff: 0.459D-03-0.804D-01 0.131D+00 0.949D+00 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=8.09D-06 MaxDP=5.12D-05 DE=-5.77D-08 OVMax= 6.87D-05 Cycle 5 Pass 1 IDiag 1: E= -56.1843563353766 Delta-E= -0.000000009927 Rises=F Damp=F DIIS: error= 4.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -56.1843563353766 IErMin= 5 ErrMin= 4.63D-06 ErrMax= 4.63D-06 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 4.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-02 0.901D-02-0.115D+00-0.300D+00 0.140D+01 Coeff: 0.488D-02 0.901D-02-0.115D+00-0.300D+00 0.140D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=3.08D-05 DE=-9.93D-09 OVMax= 4.04D-05 Cycle 6 Pass 1 IDiag 1: E= -56.1843563369192 Delta-E= -0.000000001543 Rises=F Damp=F DIIS: error= 9.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -56.1843563369192 IErMin= 6 ErrMin= 9.68D-07 ErrMax= 9.68D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02-0.609D-03 0.408D-01 0.772D-01-0.541D+00 0.143D+01 Coeff: -0.211D-02-0.609D-03 0.408D-01 0.772D-01-0.541D+00 0.143D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=7.62D-07 MaxDP=5.12D-06 DE=-1.54D-09 OVMax= 6.24D-06 Cycle 7 Pass 1 IDiag 1: E= -56.1843563369582 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -56.1843563369582 IErMin= 7 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 2.29D-13 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-03 0.131D-03-0.105D-01-0.155D-01 0.139D+00-0.466D+00 Coeff-Com: 0.135D+01 Coeff: 0.514D-03 0.131D-03-0.105D-01-0.155D-01 0.139D+00-0.466D+00 Coeff: 0.135D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=4.67D-07 DE=-3.90D-11 OVMax= 4.04D-07 Cycle 8 Pass 1 IDiag 1: E= -56.1843563369587 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.33D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -56.1843563369587 IErMin= 8 ErrMin= 1.33D-08 ErrMax= 1.33D-08 EMaxC= 1.00D-01 BMatC= 2.01D-15 BMatP= 2.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-04-0.442D-04 0.169D-02 0.228D-02-0.219D-01 0.792D-01 Coeff-Com: -0.295D+00 0.123D+01 Coeff: -0.745D-04-0.442D-04 0.169D-02 0.228D-02-0.219D-01 0.792D-01 Coeff: -0.295D+00 0.123D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=5.28D-09 MaxDP=4.48D-08 DE=-5.54D-13 OVMax= 3.75D-08 SCF Done: E(RHF) = -56.1843563370 A.U. after 8 cycles Convg = 0.5279D-08 -V/T = 2.0015 KE= 5.610190139398D+01 PE=-1.559084958409D+02 EE= 3.155354846998D+01 Leave Link 502 at Sun Oct 13 01:36:20 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Oct 13 01:36:20 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 13 01:36:20 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Sun Oct 13 01:36:21 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole = 8.84978097D-05-7.55378935D-01-1.11022302D-15 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002292 -0.000063597 0.000000000 2 1 -0.000016090 0.000008542 0.000000000 3 1 0.000009191 0.000027527 0.000005503 4 1 0.000009191 0.000027527 -0.000005503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063597 RMS 0.000022596 Leave Link 716 at Sun Oct 13 01:36:21 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030329 RMS 0.000018735 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18735D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.69D-06 DEPred=-8.70D-06 R= 8.84D-01 SS= 1.41D+00 RLast= 1.60D-02 DXNew= 6.4885D-01 4.8075D-02 Trust test= 8.84D-01 RLast= 1.60D-02 DXMaxT set to 3.86D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.51788 R2 -0.00184 0.52023 R3 -0.00189 -0.00205 0.52020 A1 0.00772 0.00764 -0.00882 0.06878 A2 0.01832 -0.00308 0.02048 -0.04888 0.15005 A3 -0.00312 0.01833 0.02051 -0.04873 -0.02478 D1 -0.01716 -0.01730 -0.01287 -0.02341 -0.01040 A3 D1 A3 0.15027 D1 -0.01032 0.03392 Eigenvalues --- 0.05378 0.16892 0.17362 0.51859 0.52239 Eigenvalues --- 0.523631000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.00440 -0.00440 Iteration 1 RMS(Cart)= 0.00008338 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 7.39D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.89453 -0.00001 0.00000 -0.00004 -0.00004 1.89449 R2 1.89445 0.00002 0.00000 0.00004 0.00004 1.89449 R3 1.89445 0.00002 0.00000 0.00004 0.00004 1.89449 A1 1.87052 0.00001 0.00003 0.00009 0.00012 1.87064 A2 1.87052 0.00002 0.00003 0.00009 0.00012 1.87064 A3 1.87079 -0.00003 0.00003 -0.00019 -0.00016 1.87063 D1 -2.00323 -0.00001 -0.00005 -0.00006 -0.00012 -2.00335 Item Value Threshold Converged? Maximum Force 0.000030 0.000015 NO RMS Force 0.000019 0.000010 NO Maximum Displacement 0.000107 0.000060 NO RMS Displacement 0.000083 0.000040 NO Predicted change in Energy=-5.725790D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 13 01:36:21 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.815201 0.594730 0.000000 2 1 0 -0.445000 -0.336937 0.000000 3 1 0 -0.444879 1.060518 0.806816 4 1 0 -0.444879 1.060518 -0.806816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.002522 0.000000 3 H 1.002522 1.613640 0.000000 4 H 1.002522 1.613640 1.613633 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 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 0.111084 0.000000 2 1 0 -0.931637 -0.259192 0.000000 3 1 0 0.465818 -0.259200 0.806816 4 1 0 0.465818 -0.259200 -0.806816 --------------------------------------------------------------------- Rotational constants (GHZ): 305.7299189 305.7271471 192.5839999 Leave Link 202 at Sun Oct 13 01:36:22 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0685881903 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 NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.33D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Oct 13 01:36:22 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\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= 21 RedAO= T NBF= 15 6 NBsUse= 21 1.00D-06 NBFU= 15 6 Leave Link 302 at Sun Oct 13 01:36:22 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 13 01:36:23 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') Virtual (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Sun Oct 13 01:36:23 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=866545. IEnd= 19735 IEndB= 19735 NGot= 33554432 MDV= 33524976 LenX= 33524976 LenY= 33524094 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -56.1843563349420 DIIS: error= 1.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -56.1843563349420 IErMin= 1 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 4.31D-09 BMatP= 4.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=2.46D-05 OVMax= 3.47D-05 Cycle 2 Pass 1 IDiag 1: E= -56.1843563416784 Delta-E= -0.000000006736 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -56.1843563416784 IErMin= 2 ErrMin= 4.72D-06 ErrMax= 4.72D-06 EMaxC= 1.00D-01 BMatC= 3.62D-10 BMatP= 4.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D+00 0.132D+01 Coeff: -0.321D+00 0.132D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=8.65D-06 DE=-6.74D-09 OVMax= 1.80D-05 Cycle 3 Pass 1 IDiag 1: E= -56.1843563424905 Delta-E= -0.000000000812 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -56.1843563424905 IErMin= 3 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 3.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-01 0.194D-02 0.103D+01 Coeff: -0.271D-01 0.194D-02 0.103D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=2.89D-06 DE=-8.12D-10 OVMax= 3.95D-06 Cycle 4 Pass 1 IDiag 1: E= -56.1843563425297 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -56.1843563425297 IErMin= 4 ErrMin= 3.79D-07 ErrMax= 3.79D-07 EMaxC= 1.00D-01 BMatC= 3.01D-12 BMatP= 1.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-01-0.174D+00 0.139D+00 0.997D+00 Coeff: 0.377D-01-0.174D+00 0.139D+00 0.997D+00 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=1.48D-06 DE=-3.92D-11 OVMax= 1.89D-06 Cycle 5 Pass 1 IDiag 1: E= -56.1843563425365 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -56.1843563425365 IErMin= 5 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 3.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02 0.222D-01-0.956D-01-0.987D-01 0.118D+01 Coeff: -0.300D-02 0.222D-01-0.956D-01-0.987D-01 0.118D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=4.19D-07 DE=-6.82D-12 OVMax= 5.57D-07 Cycle 6 Pass 1 IDiag 1: E= -56.1843563425371 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.73D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -56.1843563425371 IErMin= 6 ErrMin= 2.73D-08 ErrMax= 2.73D-08 EMaxC= 1.00D-01 BMatC= 8.64D-15 BMatP= 1.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.786D-02 0.777D-02-0.528D-01-0.225D+00 0.126D+01 Coeff: -0.220D-02 0.786D-02 0.777D-02-0.528D-01-0.225D+00 0.126D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=8.73D-08 DE=-5.97D-13 OVMax= 1.36D-07 Cycle 7 Pass 1 IDiag 1: E= -56.1843563425370 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.69D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -56.1843563425371 IErMin= 7 ErrMin= 2.69D-09 ErrMax= 2.69D-09 EMaxC= 1.00D-01 BMatC= 1.14D-16 BMatP= 8.64D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.896D-03-0.339D-02-0.109D-02 0.224D-01 0.663D-01-0.472D+00 Coeff-Com: 0.139D+01 Coeff: 0.896D-03-0.339D-02-0.109D-02 0.224D-01 0.663D-01-0.472D+00 Coeff: 0.139D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=1.08D-09 MaxDP=5.11D-09 DE= 1.14D-13 OVMax= 1.02D-08 SCF Done: E(RHF) = -56.1843563425 A.U. after 7 cycles Convg = 0.1083D-08 -V/T = 2.0015 KE= 5.610185103398D+01 PE=-1.559082712627D+02 EE= 3.155347569594D+01 Leave Link 502 at Sun Oct 13 01:36:23 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Oct 13 01:36:24 2013, MaxMem= 33554432 cpu: 1.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 13 01:36:24 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Sun Oct 13 01:36:24 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole =-1.90123333D-06-7.55344485D-01 4.44089210D-16 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000175 0.000000369 0.000000000 2 1 0.000000156 0.000000497 0.000000000 3 1 0.000000009 -0.000000433 0.000000988 4 1 0.000000009 -0.000000433 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000988 RMS 0.000000480 Leave Link 716 at Sun Oct 13 01:36:25 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001425 RMS 0.000000698 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69801D-06 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.58D-09 DEPred=-5.73D-09 R= 9.74D-01 Trust test= 9.74D-01 RLast= 2.71D-04 DXMaxT set to 3.86D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.51655 R2 0.00025 0.51739 R3 0.00015 -0.00490 0.51734 A1 0.00903 0.00683 -0.00958 0.06791 A2 0.01933 -0.00404 0.01957 -0.04934 0.15016 A3 -0.00295 0.01872 0.02084 -0.04923 -0.02675 D1 -0.01662 -0.01701 -0.01257 -0.02388 -0.01121 A3 D1 A3 0.15721 D1 -0.00790 0.03466 Eigenvalues --- 0.05380 0.16955 0.17983 0.51541 0.51876 Eigenvalues --- 0.523561000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.97364 0.02655 -0.00019 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.25D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 R2 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 R3 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A1 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 1.87063 0.00000 0.00001 0.00000 0.00001 1.87064 D1 -2.00335 0.00000 0.00000 0.00000 0.00000 -2.00335 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000005 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-7.577778D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0025 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0025 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0025 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.18 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.18 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.1794 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -114.7833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 4 0.028 Angstoms. Leave Link 103 at Sun Oct 13 01:36:25 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.815201 0.594730 0.000000 2 1 0 -0.445000 -0.336937 0.000000 3 1 0 -0.444879 1.060518 0.806816 4 1 0 -0.444879 1.060518 -0.806816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.002522 0.000000 3 H 1.002522 1.613640 0.000000 4 H 1.002522 1.613640 1.613633 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 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 0.111084 0.000000 2 1 0 -0.931637 -0.259192 0.000000 3 1 0 0.465818 -0.259200 0.806816 4 1 0 0.465818 -0.259200 -0.806816 --------------------------------------------------------------------- Rotational constants (GHZ): 305.7299189 305.7271471 192.5839999 Leave Link 202 at Sun Oct 13 01:36:25 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') Virtual (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.53437 -1.14025 -0.62764 -0.62764 -0.41983 Alpha virt. eigenvalues -- 0.22295 0.32489 0.32489 0.89651 0.89651 Alpha virt. eigenvalues -- 0.96995 1.21903 1.23221 1.23221 1.36434 Alpha virt. eigenvalues -- 1.96358 1.96358 2.28263 2.77022 2.77022 Alpha virt. eigenvalues -- 4.09637 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.000940 0.331681 0.331681 0.331681 2 H 0.331681 0.387850 -0.025763 -0.025763 3 H 0.331681 -0.025763 0.387851 -0.025763 4 H 0.331681 -0.025763 -0.025763 0.387851 Mulliken atomic charges: 1 1 N -0.995983 2 H 0.331995 3 H 0.331994 4 H 0.331994 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 25.9394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.9199 Z= 0.0000 Tot= 1.9199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0613 YY= -8.8771 ZZ= -6.0613 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9386 YY= -1.8772 ZZ= 0.9386 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8647 YYY= -1.8239 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9531 XXZ= 0.0000 XZZ= 0.8647 YZZ= -0.9531 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0933 YYYY= -9.6863 ZZZZ= -9.0934 XXXY= 0.3112 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1923 XXZZ= -3.0311 YYZZ= -3.1923 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3112 N-N= 1.206858819026D+01 E-N=-1.559082712612D+02 KE= 5.610185103398D+01 Symmetry A' KE= 5.348795014517D+01 Symmetry A" KE= 2.613900888812D+00 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Oct 13 01:36:26 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l9999.exe) Test job not archived. 1|1|UNPC-SAJEEWA-THINK|FOpt|RHF|6-31G(d)|H3N1|SAJEEWA|13-Oct-2013|0||# P hf/6-31G* Opt=(Tight,CalcFC) Freq SCF(Conver=8) Test||Gaussian optim ization output to be used by R.E.D.||0,1|N,-0.8152011496,0.5947298388, 0.|H,-0.4450004532,-0.3369368005,0.|H,-0.4448791402,1.0605180817,0.806 8163477|H,-0.4448791402,1.0605180817,-0.8068163477||Version=IA32W-G09R evA.02|State=1-A'|HF=-56.1843563|RMSD=1.083e-009|RMSF=4.800e-007|Dipol e=0.7553445,-0.0000632,0.|Quadrupole=-1.3956232,0.6978243,0.6977989,0. 0001837,0.,0.|PG=CS [SG(H1N1),X(H2)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Leave Link 9999 at Sun Oct 13 01:36:26 2013, MaxMem= 33554432 cpu: 0.0 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 01:36:26 2013. (Enter C:\G09W\l1.exe) Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RHF/6-31G(d) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,6=8,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Leave Link 1 at Sun Oct 13 01:36:27 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l101.exe) ------------------------------------------------- Gaussian optimization output to be used by R.E.D. ------------------------------------------------- Redundant internal coordinates taken from checkpoint file: Your-chkfile.chk Charge = 0 Multiplicity = 1 N,0,-0.8152011496,0.5947298388,0. H,0,-0.4450004532,-0.3369368005,0. H,0,-0.4448791402,1.0605180817,0.8068163477 H,0,-0.4448791402,1.0605180817,-0.8068163477 Recover connectivity data from disk. 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= -4.5500000 -1.0000000 -1.0000000 -1.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 2.7928460 2.7928460 2.7928460 Leave Link 101 at Sun Oct 13 01:36:27 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0025 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0025 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0025 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.18 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.18 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 107.1794 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -114.7833 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 13 01:36:27 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.815201 0.594730 0.000000 2 1 0 -0.445000 -0.336937 0.000000 3 1 0 -0.444879 1.060518 0.806816 4 1 0 -0.444879 1.060518 -0.806816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.002522 0.000000 3 H 1.002522 1.613640 0.000000 4 H 1.002522 1.613640 1.613633 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 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 0.111084 0.000000 2 1 0 -0.931637 -0.259192 0.000000 3 1 0 0.465818 -0.259200 0.806816 4 1 0 0.465818 -0.259200 -0.806816 --------------------------------------------------------------------- Rotational constants (GHZ): 305.7299189 305.7271471 192.5839999 Leave Link 202 at Sun Oct 13 01:36:28 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0685881903 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 NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.33D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Oct 13 01:36:28 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\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= 21 RedAO= T NBF= 15 6 NBsUse= 21 1.00D-06 NBFU= 15 6 Leave Link 302 at Sun Oct 13 01:36:29 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 13 01:36:29 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess read from the checkpoint file: Your-chkfile.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') Virtual (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Sun Oct 13 01:36:30 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=866545. IEnd= 19735 IEndB= 19735 NGot= 33554432 MDV= 33524976 LenX= 33524976 LenY= 33524094 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -56.1843563425369 DIIS: error= 3.13D-10 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -56.1843563425369 IErMin= 1 ErrMin= 3.13D-10 ErrMax= 3.13D-10 EMaxC= 1.00D-01 BMatC= 1.21D-18 BMatP= 1.21D-18 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=1.05D-10 MaxDP=5.53D-10 OVMax= 7.08D-10 SCF Done: E(RHF) = -56.1843563425 A.U. after 1 cycles Convg = 0.1055D-09 -V/T = 2.0015 KE= 5.610185103397D+01 PE=-1.559082712612D+02 EE= 3.155347569446D+01 Leave Link 502 at Sun Oct 13 01:36:30 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l801.exe) Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 21 NOA= 5 NOB= 5 NVA= 16 NVB= 16 Leave Link 801 at Sun Oct 13 01:36:30 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l1002.exe) Minotr: Closed shell wavefunction. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 33554404 using IRadAn= 2. Keep R1 ints in memory in canonical form, NReq=847066. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 2.67D-15 3.33D-08 XBig12= 1.71D+00 7.82D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.67D-15 3.33D-08 XBig12= 5.95D-02 1.41D-01. 3 vectors produced by pass 2 Test12= 2.67D-15 3.33D-08 XBig12= 6.51D-03 3.92D-02. 3 vectors produced by pass 3 Test12= 2.67D-15 3.33D-08 XBig12= 3.45D-04 7.29D-03. 3 vectors produced by pass 4 Test12= 2.67D-15 3.33D-08 XBig12= 4.94D-06 1.31D-03. 3 vectors produced by pass 5 Test12= 2.67D-15 3.33D-08 XBig12= 2.63D-08 5.26D-05. 3 vectors produced by pass 6 Test12= 2.67D-15 3.33D-08 XBig12= 8.04D-11 4.32D-06. 3 vectors produced by pass 7 Test12= 2.67D-15 3.33D-08 XBig12= 3.86D-13 3.33D-07. Inverted reduced A of dimension 24 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Sun Oct 13 01:36:31 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l1101.exe) Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Leave Link 1101 at Sun Oct 13 01:36:31 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Oct 13 01:36:31 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 4. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 33554354. G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 4 NMtDS0= 3 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Sun Oct 13 01:36:32 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 33554400 using IRadAn= 2. Keep R1 ints in memory in canonical form, NReq=847114. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 9 vectors produced by pass 0 Test12= 6.67D-16 8.33D-09 XBig12= 3.42D-02 9.64D-02. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 6.67D-16 8.33D-09 XBig12= 3.13D-03 3.09D-02. 9 vectors produced by pass 2 Test12= 6.67D-16 8.33D-09 XBig12= 1.29D-04 6.76D-03. 9 vectors produced by pass 3 Test12= 6.67D-16 8.33D-09 XBig12= 3.89D-07 3.17D-04. 8 vectors produced by pass 4 Test12= 6.67D-16 8.33D-09 XBig12= 1.07D-09 2.01D-05. 8 vectors produced by pass 5 Test12= 6.67D-16 8.33D-09 XBig12= 5.25D-12 1.06D-06. 1 vectors produced by pass 6 Test12= 6.67D-16 8.33D-09 XBig12= 1.46D-14 8.23D-08. Inverted reduced A of dimension 53 with in-core refinement. FullF1: Do perturbations 1 to 12. Isotropic polarizability for W= 0.000000 7.73 Bohr**3. FullF1: Do perturbations 1 to 6. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Sun Oct 13 01:36:32 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') Virtual (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.53437 -1.14025 -0.62764 -0.62764 -0.41983 Alpha virt. eigenvalues -- 0.22295 0.32489 0.32489 0.89651 0.89651 Alpha virt. eigenvalues -- 0.96995 1.21903 1.23221 1.23221 1.36434 Alpha virt. eigenvalues -- 1.96358 1.96358 2.28263 2.77022 2.77022 Alpha virt. eigenvalues -- 4.09637 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.000940 0.331681 0.331681 0.331681 2 H 0.331681 0.387850 -0.025763 -0.025763 3 H 0.331681 -0.025763 0.387851 -0.025763 4 H 0.331681 -0.025763 -0.025763 0.387851 Mulliken atomic charges: 1 1 N -0.995983 2 H 0.331995 3 H 0.331994 4 H 0.331994 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.491196 2 H 0.163733 3 H 0.163732 4 H 0.163732 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 25.9394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.9199 Z= 0.0000 Tot= 1.9199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0613 YY= -8.8771 ZZ= -6.0613 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9386 YY= -1.8772 ZZ= 0.9386 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8647 YYY= -1.8239 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9531 XXZ= 0.0000 XZZ= 0.8647 YZZ= -0.9531 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0933 YYYY= -9.6863 ZZZZ= -9.0934 XXXY= 0.3112 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1923 XXZZ= -3.0311 YYZZ= -3.1923 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3112 N-N= 1.206858819026D+01 E-N=-1.559082712614D+02 KE= 5.610185103397D+01 Symmetry A' KE= 5.348795014355D+01 Symmetry A" KE= 2.613900890427D+00 Exact polarizability: 8.969 0.000 5.255 0.000 0.000 8.969 Approx polarizability: 7.078 0.000 4.257 0.000 0.000 7.078 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Oct 13 01:36:33 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Oct 13 01:36:33 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 13 01:36:33 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Sun Oct 13 01:36:34 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole =-1.90162697D-06-7.55344485D-01-3.60822483D-16 Polarizability= 8.96917689D+00-3.10649607D-05 5.25503963D+00 -1.10989447D-15-3.33066859D-16 8.96912798D+00 HyperPolar =-2.23112280D+01-1.54517050D+01 1.70608538D-04 -3.97916475D+00-2.72626847D-14 8.41260871D-15 -6.43125604D-15 2.23110079D+01-1.54518324D+01 -9.13924814D-15 Full mass-weighted force constant matrix: Low frequencies --- -3.7614 -1.9364 -0.0014 0.0006 0.0010 2.5974 Low frequencies --- 1208.8831 1849.4989 1849.5031 Diagonal vibrational polarizability: 0.1686998 4.0203153 0.1687030 Diagonal vibrational hyperpolarizability: 1.7394719 -23.4482579 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 1208.8831 1849.4989 1849.5031 Red. masses -- 1.1805 1.0661 1.0661 Frc consts -- 1.0164 2.1487 2.1487 IR Inten -- 218.2867 21.3338 21.3334 Raman Activ -- 8.7995 10.5712 10.5713 Depolar (P) -- 0.1372 0.7500 0.7500 Depolar (U) -- 0.2413 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.12 0.00 0.00 0.00 -0.07 0.07 0.00 0.00 2 1 0.21 -0.53 0.00 0.00 0.00 0.76 0.14 -0.25 0.00 3 1 -0.10 -0.53 -0.18 -0.39 -0.21 0.08 -0.54 0.12 0.39 4 1 -0.10 -0.53 0.18 0.39 0.21 0.08 -0.54 0.12 -0.39 4 5 6 A' A' A" Frequencies -- 3689.4216 3822.4571 3822.4606 Red. masses -- 1.0269 1.0909 1.0909 Frc consts -- 8.2353 9.3908 9.3908 IR Inten -- 0.3198 0.4692 0.4691 Raman Activ -- 116.1434 59.2332 59.2340 Depolar (P) -- 0.0750 0.7500 0.7500 Depolar (U) -- 0.1396 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 0.00 0.08 0.00 0.00 0.00 0.00 0.08 2 1 0.55 0.18 0.00 -0.76 -0.29 0.00 0.00 0.00 0.02 3 1 -0.27 0.18 -0.48 -0.18 0.15 -0.34 -0.34 0.25 -0.56 4 1 -0.27 0.18 0.48 -0.18 0.15 0.34 0.34 -0.25 -0.56 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.90306 5.90311 9.37119 X 1.00000 0.00000 0.00001 Y -0.00001 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.67270 14.67257 9.24256 Rotational constants (GHZ): 305.72992 305.72715 192.58400 Zero-point vibrational energy 97150.1 (Joules/Mol) 23.21943 (Kcal/Mol) Vibrational temperatures: 1739.31 2661.01 2661.02 5308.25 5499.66 (Kelvin) 5499.66 Zero-point correction= 0.037003 (Hartree/Particle) Thermal correction to Energy= 0.039853 Thermal correction to Enthalpy= 0.040798 Thermal correction to Gibbs Free Energy= 0.017972 Sum of electronic and zero-point Energies= -56.147354 Sum of electronic and thermal Energies= -56.144503 Sum of electronic and thermal Enthalpies= -56.143559 Sum of electronic and thermal Free Energies= -56.166384 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.008 6.203 48.040 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.554 Vibrational 23.231 0.241 0.045 Q Log10(Q) Ln(Q) Total Bot 0.541278D-08 -8.266580 -19.034504 Total V=0 0.566704D+09 8.753357 20.155348 Vib (Bot) 0.958191D-17 -17.018548 -39.186654 Vib (V=0) 0.100320D+01 0.001389 0.003198 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.204561D+03 2.310823 5.320866 Gaussian optimization output to be used by R.E.D. IR Spectrum 3 3 1 1 8 6 8 2 2 8 4 0 2 9 9 9 X X X X X X X X X X X X X X X X X X X X X X X X X X Gaussian optimization output to be used by R.E.D. Raman Spectrum 3 3 1 1 8 6 8 2 2 8 4 0 2 9 9 9 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000175 0.000000369 0.000000000 2 1 0.000000156 0.000000497 0.000000000 3 1 0.000000009 -0.000000433 0.000000988 4 1 0.000000009 -0.000000433 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000988 RMS 0.000000480 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.266177D+00 2 0.426814D-04 0.741858D+00 3 0.000000D+00 0.000000D+00 0.741855D+00 4 -0.886970D-01 0.196540D+00 0.000000D+00 0.816331D-01 5 0.132778D+00 -0.417406D+00 0.000000D+00 -0.154829D+00 0.454492D+00 6 0.000000D+00 0.000000D+00 -0.771921D-01 0.000000D+00 0.000000D+00 7 -0.887401D-01 -0.982914D-01 -0.170247D+00 0.353195D-02 0.110255D-01 8 -0.664101D-01 -0.162226D+00 -0.147292D+00 -0.208557D-01 -0.185428D-01 9 -0.115027D+00 -0.147296D+00 -0.332331D+00 -0.693018D-03 0.346764D-02 10 -0.887401D-01 -0.982914D-01 0.170247D+00 0.353195D-02 0.110255D-01 11 -0.664101D-01 -0.162226D+00 0.147292D+00 -0.208557D-01 -0.185428D-01 12 0.115027D+00 0.147296D+00 -0.332331D+00 0.693018D-03 -0.346764D-02 6 7 8 9 10 6 0.720070D-01 7 0.177099D-01 0.816734D-01 8 -0.400779D-01 0.774388D-01 0.167610D+00 9 0.259256D-02 0.134128D+00 0.165599D+00 0.358851D+00 10 -0.177099D-01 0.353477D-02 0.982710D-02 -0.184086D-01 0.816734D-01 11 0.400779D-01 0.982710D-02 0.131590D-01 -0.217705D-01 0.774388D-01 12 0.259256D-02 0.184086D-01 0.217705D-01 -0.291125D-01 -0.134128D+00 11 12 11 0.167610D+00 12 -0.165599D+00 0.358851D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.509914D+00 2 -0.167432D-02 0.509917D+00 3 -0.167432D-02 -0.167406D-02 0.509917D+00 4 0.788214D-02 0.788202D-02 -0.838678D-02 0.644288D-01 5 0.189758D-01 -0.349742D-02 0.215766D-01 -0.500656D-01 0.157412D+00 6 -0.349746D-02 0.189760D-01 0.215768D-01 -0.500663D-01 -0.246926D-01 7 -0.165673D-01 -0.165674D-01 -0.111858D-01 -0.258879D-01 -0.641910D-02 6 7 6 0.157413D+00 7 -0.641998D-02 0.360504D-01 Leave Link 716 at Sun Oct 13 01:36:35 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001425 RMS 0.000000698 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50991 R2 -0.00167 0.50992 R3 -0.00167 -0.00167 0.50992 A1 0.00788 0.00788 -0.00839 0.06443 A2 0.01898 -0.00350 0.02158 -0.05007 0.15741 A3 -0.00350 0.01898 0.02158 -0.05007 -0.02469 D1 -0.01657 -0.01657 -0.01119 -0.02589 -0.00642 A3 D1 A3 0.15741 D1 -0.00642 0.03605 Eigenvalues --- 0.05326 0.17473 0.18058 0.51006 0.51312 Eigenvalues --- 0.513301000.00000 Angle between quadratic step and forces= 22.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 R2 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 R3 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A1 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 1.87063 0.00000 0.00000 0.00001 0.00001 1.87064 D1 -2.00335 0.00000 0.00000 0.00000 0.00000 -2.00335 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000005 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-7.592297D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0025 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0025 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0025 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.18 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.18 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.1794 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -114.7833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 13 01:36:35 2013, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l9999.exe) Test job not archived. 1|1|UNPC-SAJEEWA-THINK|Freq|RHF|6-31G(d)|H3N1|SAJEEWA|13-Oct-2013|0||# P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RHF/6-31G(d) Freq| |Gaussian optimization output to be used by R.E.D.||0,1|N,-0.815201149 6,0.5947298388,0.|H,-0.4450004532,-0.3369368005,0.|H,-0.4448791402,1.0 605180817,0.8068163477|H,-0.4448791402,1.0605180817,-0.8068163477||Ver sion=IA32W-G09RevA.02|State=1-A'|HF=-56.1843563|RMSD=1.055e-010|RMSF=4 .800e-007|ZeroPoint=0.0370025|Thermal=0.0398535|Dipole=0.7553445,-0.00 00632,0.|DipoleDeriv=-0.7125187,0.0000285,0.,0.0000288,-0.3805351,0.,0 .,0.,-0.3805347,0.2375296,0.1851836,0.,0.0820981,0.0696416,0.,0.,0.,0. 184027,0.2374946,-0.0926061,-0.1603916,-0.0410635,0.1554467,-0.0495078 ,-0.0711162,-0.0495143,0.0982538,0.2374946,-0.0926061,0.1603916,-0.041 0635,0.1554467,0.0495078,0.0711162,0.0495143,0.0982538|Polar=5.2550397 ,0.0003325,8.9691769,0.,0.,8.969128|PolarDeriv=-4.7990728,-0.0003803,- 4.7477251,0.,0.,-4.7483288,-0.0003263,-4.2730068,3.7329242,0.,0.,-3.73 14158,0.,0.,0.,-4.2736494,-3.7314758,0.,1.5992326,-2.5384865,2.5712756 ,0.,0.,0.5938611,-0.1937254,1.8768138,-7.656531,0.,0.,0.0320062,0.,0., 0.,0.9715228,-1.3562237,0.,1.5999201,1.2694334,1.0882247,2.1987157,0.8 563512,2.0772338,0.0970259,1.1980965,1.9618034,0.3921465,2.2516358,1.8 497048,0.1679988,0.3922129,1.0494577,1.6510633,2.5438497,5.5529621,1.5 999201,1.2694334,1.0882247,-2.1987157,-0.8563512,2.0772338,0.0970259,1 .1980965,1.9618034,-0.3921465,-2.2516358,1.8497048,-0.1679988,-0.39221 29,-1.0494577,1.6510633,2.5438497,-5.5529621|HyperPolar=3.9791651,0.00 23556,15.4498939,-22.3149898,0.,0.,0.,15.453643,22.3097538,0.|PG=CS [S G(H1N1),X(H2)]|NImag=0||0.26617719,0.00004268,0.74185793,0.,0.,0.74185 491,-0.08869703,0.19654008,0.,0.08163314,0.13277761,-0.41740646,0.,-0. 15482861,0.45449207,0.,0.,-0.07719209,0.,0.,0.07200697,-0.08874008,-0. 09829138,-0.17024688,0.00353195,0.01102550,0.01770990,0.08167336,-0.06 641014,-0.16222573,-0.14729166,-0.02085574,-0.01854281,-0.04007793,0.0 7743878,0.16760959,-0.11502684,-0.14729622,-0.33233141,-0.00069302,0.0 0346764,0.00259256,0.13412842,0.16559908,0.35885133,-0.08874008,-0.098 29138,0.17024688,0.00353195,0.01102550,-0.01770990,0.00353477,0.009827 10,-0.01840856,0.08167336,-0.06641014,-0.16222573,0.14729166,-0.020855 74,-0.01854281,0.04007793,0.00982710,0.01315895,-0.02177050,0.07743878 ,0.16760959,0.11502684,0.14729622,-0.33233141,0.00069302,-0.00346764,0 .00259256,0.01840856,0.02177050,-0.02911248,-0.13412842,-0.16559908,0. 35885133||0.00000018,-0.00000037,0.,-0.00000016,-0.00000050,0.,0.,0.00 000043,-0.00000099,0.,0.00000043,0.00000099|||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 01:36:35 2013.