Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3116. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\srs11\3rdyearlab\nh3_freq_vtight.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine opt=vtight ------------------------------------------------------------------ 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11923 H 0. 0.93718 -0.27821 H -0.81162 -0.46859 -0.27821 H 0.81162 -0.46859 -0.27821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 estimate D2E/DX2 ! ! R2 R(1,3) 1.018 estimate D2E/DX2 ! ! R3 R(1,4) 1.018 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7445 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7445 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7444 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8634 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119234 2 1 0 0.000000 0.937177 -0.278212 3 1 0 -0.811619 -0.468589 -0.278212 4 1 0 0.811619 -0.468589 -0.278212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017971 0.000000 3 H 1.017971 1.623239 0.000000 4 H 1.017971 1.623239 1.623238 0.000000 Stoichiometry H3N Framework group C3[C3(N),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119234 2 1 0 0.000000 0.937177 -0.278212 3 1 0 -0.811619 -0.468589 -0.278212 4 1 0 0.811619 -0.468589 -0.278212 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7311519 293.7311519 190.3125648 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945467958 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=992452. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687231 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24222 2.34640 2.34640 2.79258 2.95069 Alpha virt. eigenvalues -- 2.95069 3.19853 3.42896 3.42896 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703106 0.337975 0.337975 0.337975 2 H 0.337975 0.487753 -0.032369 -0.032369 3 H 0.337975 -0.032369 0.487753 -0.032369 4 H 0.337975 -0.032369 -0.032369 0.487753 Mulliken charges: 1 1 N -0.717030 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7089 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7161 YYYY= -9.7161 ZZZZ= -9.7131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189454679577D+01 E-N=-1.556686324909D+02 KE= 5.604585733701D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000001 -0.000000855 2 1 0.000000010 -0.000000914 0.000000283 3 1 0.000000786 0.000000465 0.000000286 4 1 -0.000000796 0.000000447 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000914 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000952 RMS 0.000000628 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44663 R2 0.00000 0.44663 R3 0.00000 0.00000 0.44663 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00791 ITU= 0 Eigenvalues --- 0.06638 0.16000 0.16000 0.44663 0.44663 Eigenvalues --- 0.44663 RFO step: Lambda= 0.00000000D+00 EMin= 6.63840478D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.28D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 A1 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A2 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A3 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 D1 -1.95238 0.00000 0.00000 0.00000 0.00000 -1.95238 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.276450D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7444 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7444 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7444 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8634 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119234 2 1 0 0.000000 0.937177 -0.278212 3 1 0 -0.811619 -0.468589 -0.278212 4 1 0 0.811619 -0.468589 -0.278212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017971 0.000000 3 H 1.017971 1.623238 0.000000 4 H 1.017971 1.623238 1.623238 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Omega: Change in point group or standard orientation. Old FWG=C03 [C3(N1),X(H3)] New FWG=C03V [C3(N1),3SGV(H1)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119234 2 1 0 0.000000 0.937177 -0.278212 3 1 0 -0.811619 -0.468589 -0.278212 4 1 0 0.811619 -0.468589 -0.278212 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7311519 293.7311519 190.3125648 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d,p)|H3N1|SRS11|23-Ja n-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine opt= vtight||Title Card Required||0,1|N,0.,-0.0000001,0.119234|H,0.,0.93717 7,-0.278212|H,-0.8116191764,-0.46858865,-0.278212|H,0.8116191764,-0.46 858865,-0.278212||Version=EM64W-G09RevD.01|State=1-A|HF=-56.5577687|RM SD=9.300e-009|RMSF=5.383e-007|Dipole=0.,0.,-0.7264584|Quadrupole=0.635 2638,0.6352638,-1.2705276,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 12:34:53 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\srs11\3rdyearlab\nh3_freq_vtight.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,-0.0000001,0.119234 H,0,0.,0.937177,-0.278212 H,0,-0.8116191764,-0.46858865,-0.278212 H,0,0.8116191764,-0.46858865,-0.278212 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7444 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7444 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7444 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8634 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119234 2 1 0 0.000000 0.937177 -0.278212 3 1 0 -0.811619 -0.468589 -0.278212 4 1 0 0.811619 -0.468589 -0.278212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017971 0.000000 3 H 1.017971 1.623238 0.000000 4 H 1.017971 1.623238 1.623238 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119234 2 1 0 0.000000 0.937177 -0.278212 3 1 0 -0.811619 -0.468589 -0.278212 4 1 0 0.811619 -0.468589 -0.278212 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7311519 293.7311519 190.3125648 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945467958 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\srs11\3rdyearlab\nh3_freq_vtight.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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. SCF Done: E(RB3LYP) = -56.5577687234 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970448. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.20D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.54D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 8.48D-17 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24222 2.34640 2.34640 2.79258 2.95069 Alpha virt. eigenvalues -- 2.95069 3.19853 3.42896 3.42896 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703106 0.337975 0.337975 0.337975 2 H 0.337975 0.487753 -0.032369 -0.032369 3 H 0.337975 -0.032369 0.487753 -0.032369 4 H 0.337975 -0.032369 -0.032369 0.487753 Mulliken charges: 1 1 N -0.717030 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391078 2 H 0.130360 3 H 0.130359 4 H 0.130359 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7089 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7161 YYYY= -9.7161 ZZZZ= -9.7131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189454679577D+01 E-N=-1.556686323321D+02 KE= 5.604585725252D+01 Symmetry A' KE= 5.342562460026D+01 Symmetry A" KE= 2.620232652261D+00 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.068 Approx polarizability: 11.922 0.000 11.922 0.000 0.000 7.117 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.3274 -0.8327 -0.8296 -0.0013 0.0197 0.0249 Low frequencies --- 1089.3663 1693.9295 1693.9296 Diagonal vibrational polarizability: 0.1277125 0.1277130 3.3002652 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 A1 E E Frequencies -- 1089.3663 1693.9295 1693.9296 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7995 IR Inten -- 145.4288 13.5572 13.5573 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3461.3687 3589.9193 3589.9193 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2513 8.2639 8.2639 IR Inten -- 1.0593 0.2699 0.2698 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - 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 -- 6.14419 6.14419 9.48304 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09686 14.09686 9.13355 Rotational constants (GHZ): 293.73115 293.73115 190.31256 Zero-point vibrational energy 90428.3 (Joules/Mol) 21.61288 (Kcal/Mol) Vibrational temperatures: 1567.35 2437.18 2437.18 4980.13 5165.09 (Kelvin) 5165.09 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.016403 Sum of electronic and zero-point Energies= -56.523326 Sum of electronic and thermal Energies= -56.520463 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.541365 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285094D-07 -7.545012 -17.373033 Total V=0 0.198300D+09 8.297323 19.105292 Vib (Bot) 0.144603D-15 -15.839821 -36.472537 Vib (V=0) 0.100581D+01 0.002514 0.005789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713943D+02 1.853664 4.268219 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000000853 2 1 0.000000000 -0.000000913 0.000000284 3 1 0.000000790 0.000000456 0.000000284 4 1 -0.000000790 0.000000456 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000913 RMS 0.000000538 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000951 RMS 0.000000627 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 0.44952 R2 -0.00256 0.44952 R3 -0.00256 -0.00256 0.44952 A1 0.00870 0.00870 -0.00722 0.05336 A2 0.02140 -0.00142 0.02398 -0.04151 0.14022 A3 -0.00142 0.02140 0.02398 -0.04151 -0.02110 D1 -0.01807 -0.01807 -0.01191 -0.02513 -0.00319 A3 D1 A3 0.14022 D1 -0.00319 0.03080 ITU= 0 Eigenvalues --- 0.04540 0.15059 0.15953 0.44971 0.45387 Eigenvalues --- 0.45406 Angle between quadratic step and forces= 3.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.69D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 A1 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A2 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A3 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 D1 -1.95238 0.00000 0.00000 0.00000 0.00000 -1.95238 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.063455D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7444 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7444 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7444 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8634 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RB3LYP|6-31G(d,p)|H3N1|SRS11|23-Ja n-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Title Card Required||0,1|N,0.,-0.0000001,0.119234|H,0.,0.9 37177,-0.278212|H,-0.8116191764,-0.46858865,-0.278212|H,0.8116191764,- 0.46858865,-0.278212||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.55776 87|RMSD=1.553e-009|RMSF=5.378e-007|ZeroPoint=0.0344423|Thermal=0.03730 52|Dipole=0.,0.,-0.7264584|DipoleDeriv=-0.3088797,0.,0.,0.,-0.3088809, 0.0000009,0.,0.0000014,-0.5554739,0.1613295,0.,0.,0.,0.0445913,0.09377 45,0.,0.186134,0.1851579,0.0737755,-0.0505495,-0.0812115,-0.0505493,0. 1321449,-0.0468875,-0.1611971,-0.0930673,0.185158,0.0737755,0.0505495, 0.0812115,0.0505493,0.1321449,-0.0468875,0.1611971,-0.0930673,0.185158 |Polar=9.8262685,0.,9.8262636,0.,0.0000052,6.0675703|PG=C03V [C3(N1),3 SGV(H1)]|NImag=0||0.63160503,0.,0.63160514,0.,-0.00000006,0.22812050,- 0.06038515,0.,0.,0.05982587,0.,-0.36068505,0.11894693,0.,0.39661151,0. ,0.17856792,-0.07604019,0.,-0.14162182,0.07583157,-0.28561001,-0.13003 360,-0.10301107,0.00027964,0.00278184,-0.00242591,0.31241510,-0.130033 65,-0.13546009,-0.05947345,-0.03437944,-0.01796324,-0.01847306,0.14583 246,0.14402228,-0.15464433,-0.08928394,-0.07604017,0.01478518,0.011337 43,0.00010431,0.12264809,0.07081091,0.07583157,-0.28561001,0.13003360, 0.10301107,0.00027964,-0.00278184,0.00242591,-0.02708468,0.01858064,0. 01721109,0.31241510,0.13003365,-0.13546009,-0.05947345,0.03437944,-0.0 1796324,-0.01847306,-0.01858064,0.00940109,0.00713563,-0.14583246,0.14 402228,0.15464433,-0.08928394,-0.07604017,-0.01478518,0.01133743,0.000 10431,-0.01721109,0.00713563,0.00010431,-0.12264809,0.07081091,0.07583 157||0.,0.,0.00000085,0.,0.00000091,-0.00000028,-0.00000079,-0.0000004 6,-0.00000028,0.00000079,-0.00000046,-0.00000028|||@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 12:34:59 2014.