Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1892. 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\jq411\Desktop\3rdyearlab\QJL_NH3_freq_631G_v2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine opt=vti ght ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- NH3 frequency version 2 with key word ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.78121 0.24927 -0.00001 H -0.38378 -0.68791 0.00003 H -0.38376 0.71782 0.81163 H -0.38381 0.71788 -0.81166 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) 105.7413 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7486 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7479 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8631 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 -0.781208 0.249267 -0.000005 2 1 0 -0.383778 -0.687913 0.000033 3 1 0 -0.383759 0.717823 0.811633 4 1 0 -0.383807 0.717878 -0.811660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017967 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623297 1.623293 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7475393 293.7132442 190.3064485 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944633495 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -56.5577687216 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42892 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337976 0.337975 0.337975 2 H 0.337976 0.487751 -0.032373 -0.032365 3 H 0.337975 -0.032373 0.487754 -0.032366 4 H 0.337975 -0.032365 -0.032366 0.487743 Mulliken charges: 1 1 N -0.717036 2 H 0.239012 3 H 0.239010 4 H 0.239014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 45.9227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8464 Y= 0.0000 Z= 0.0000 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1671 YY= -6.1591 ZZ= -6.1590 XY= 0.4602 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3387 YY= 1.6693 ZZ= 1.6694 XY= 0.4602 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3638 YYY= -5.3747 ZZZ= 0.0000 XYY= 5.0414 XXY= -2.7836 XXZ= -0.0001 XZZ= 4.9266 YZZ= -0.7663 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.0634 YYYY= -12.7789 ZZZZ= -9.7162 XXXY= 5.3253 XXXZ= 0.0000 YYYX= 3.9102 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7911 XXZZ= -7.0972 YYZZ= -3.2381 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.0306 N-N= 1.189446334950D+01 E-N=-1.556684508329D+02 KE= 5.604581685082D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002617 0.000007421 -0.000004327 2 1 0.000001198 -0.000001156 -0.000009201 3 1 -0.000000849 0.000006085 -0.000006227 4 1 -0.000002966 -0.000012350 0.000019756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019756 RMS 0.000008146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022598 RMS 0.000011009 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 0.44664 R2 0.00000 0.44663 R3 0.00000 0.00000 0.44660 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 0.00790 ITU= 0 Eigenvalues --- 0.06638 0.16000 0.16000 0.44660 0.44663 Eigenvalues --- 0.44664 RFO step: Lambda= 0.00000000D+00 EMin= 6.63755979D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 R3 1.92373 -0.00002 0.00000 -0.00005 -0.00005 1.92368 A1 1.84553 0.00001 0.00000 0.00006 0.00006 1.84559 A2 1.84566 -0.00001 0.00000 -0.00007 -0.00007 1.84559 A3 1.84565 -0.00001 0.00000 -0.00006 -0.00006 1.84559 D1 -1.95238 0.00000 0.00000 -0.00001 -0.00001 -1.95239 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.612238D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.781221 0.249263 0.000008 2 1 0 -0.383775 -0.687912 -0.000005 3 1 0 -0.383757 0.717854 0.811615 4 1 0 -0.383799 0.717850 -0.811616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623238 0.000000 4 H 1.017965 1.623232 1.623231 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7342259 293.7315718 190.3136534 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945816440 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jq411\Desktop\3rdyearlab\QJL_NH3_freq_631G_v2.chk" B after Tr= -0.000014 -0.000002 0.000008 Rot= 1.000000 0.000000 -0.000003 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -56.5577687231 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001587 -0.000000817 0.000001990 2 1 0.000000271 -0.000000604 0.000000496 3 1 0.000000171 -0.000000294 0.000000652 4 1 0.000001145 0.000001714 -0.000003137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003734 RMS 0.000001499 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.46D-09 DEPred=-1.61D-09 R= 9.04D-01 Trust test= 9.04D-01 RLast= 1.25D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44612 R2 0.00047 0.44715 R3 0.00430 0.00445 0.48448 A1 -0.00219 -0.00052 -0.00385 0.15733 A2 0.00255 0.00134 0.01100 0.00116 0.16150 A3 0.00207 0.00139 0.01157 0.00014 0.00238 D1 -0.00013 0.00052 0.00461 -0.00161 0.00219 A3 D1 A3 0.16297 D1 0.00190 0.00804 ITU= 0 0 Eigenvalues --- 0.06641 0.15940 0.16190 0.44566 0.44663 Eigenvalues --- 0.48630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.91266 0.08734 Iteration 1 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92368 0.00000 0.00000 0.00000 0.00001 1.92368 A1 1.84559 0.00000 -0.00001 0.00000 0.00000 1.84559 A2 1.84559 0.00000 0.00001 0.00000 0.00000 1.84559 A3 1.84559 0.00000 0.00001 0.00000 0.00000 1.84559 D1 -1.95239 0.00000 0.00000 0.00000 0.00000 -1.95239 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.780300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.781221 0.249263 0.000008 2 1 0 -0.383775 -0.687913 -0.000003 3 1 0 -0.383757 0.717852 0.811616 4 1 0 -0.383799 0.717852 -0.811621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017970 0.000000 3 H 1.017969 1.623237 0.000000 4 H 1.017969 1.623237 1.623237 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7320893 293.7319528 190.3128572 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945611183 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jq411\Desktop\3rdyearlab\QJL_NH3_freq_631G_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -56.5577687231 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000356 -0.000000023 0.000000127 2 1 0.000000085 -0.000000030 0.000000002 3 1 0.000000104 -0.000000012 0.000000007 4 1 0.000000166 0.000000065 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000356 RMS 0.000000133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000105 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.78D-11 DEPred=-1.78D-11 R= 9.99D-01 Trust test= 9.99D-01 RLast= 9.71D-06 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44386 R2 -0.00082 0.44642 R3 -0.00431 -0.00032 0.45608 A1 -0.00053 0.00043 0.00260 0.15612 A2 0.00423 0.00245 0.02197 0.00006 0.16500 A3 0.00305 0.00210 0.01990 -0.00045 0.00639 D1 -0.00207 -0.00068 -0.00541 -0.00027 0.00089 A3 D1 A3 0.16728 D1 0.00000 0.00797 ITU= 0 0 0 Eigenvalues --- 0.06554 0.15951 0.16720 0.44292 0.44661 Eigenvalues --- 0.45969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12941 -0.11902 -0.01039 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92368 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 -1.95239 0.00000 0.00000 0.00000 0.00000 -1.95239 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.600461D-13 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) 105.7445 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7445 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7445 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8636 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.781221 0.249263 0.000008 2 1 0 -0.383775 -0.687913 -0.000003 3 1 0 -0.383757 0.717852 0.811616 4 1 0 -0.383799 0.717852 -0.811621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017970 0.000000 3 H 1.017969 1.623237 0.000000 4 H 1.017969 1.623237 1.623237 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7320893 293.7319528 190.3128572 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 3.19854 3.42897 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703105 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 -0.717031 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): = 45.9230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1672 YY= -6.1591 ZZ= -6.1591 XY= 0.4602 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3387 YY= 1.6693 ZZ= 1.6693 XY= 0.4602 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3641 YYY= -5.3746 ZZZ= -0.0002 XYY= 5.0415 XXY= -2.7836 XXZ= -0.0002 XZZ= 4.9267 YZZ= -0.7664 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.0642 YYYY= -12.7788 ZZZZ= -9.7161 XXXY= 5.3253 XXXZ= 0.0002 YYYX= 3.9102 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -7.7912 XXZZ= -7.0973 YYZZ= -3.2381 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= 1.0306 N-N= 1.189456111834D+01 E-N=-1.556686645197D+02 KE= 5.604586268346D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|H3N1|JQ411|23-Ja n-2014|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafi ne opt=vtight||NH3 frequency version 2 with key word||0,1|N,-0.7812213 424,0.2492631337,0.0000078528|H,-0.3837746465,-0.6879125573,-0.0000027 091|H,-0.3837571533,0.7178519265,0.8116163657|H,-0.3837988579,0.717852 497,-0.8116205094||Version=EM64W-G09RevD.01|HF=-56.5577687|RMSD=1.496e -009|RMSF=1.332e-007|Dipole=0.7264572,0.0000017,-0.0000186|Quadrupole= -2.4822372,1.2411197,1.2411175,0.3421835,0.0000789,-0.0000087|PG=C01 [ X(H3N1)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 14:18:54 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=2,15=1,40=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jq411\Desktop\3rdyearlab\QJL_NH3_freq_631G_v2.chk" ------------------------------------- NH3 frequency version 2 with key word ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.7812213424,0.2492631337,0.0000078528 H,0,-0.3837746465,-0.6879125573,-0.0000027091 H,0,-0.3837571533,0.7178519265,0.8116163657 H,0,-0.3837988579,0.717852497,-0.8116205094 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) 105.7445 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7445 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7445 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8636 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 -0.781221 0.249263 0.000008 2 1 0 -0.383775 -0.687913 -0.000003 3 1 0 -0.383757 0.717852 0.811616 4 1 0 -0.383799 0.717852 -0.811621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017970 0.000000 3 H 1.017969 1.623237 0.000000 4 H 1.017969 1.623237 1.623237 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7320893 293.7319528 190.3128572 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945611183 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jq411\Desktop\3rdyearlab\QJL_NH3_freq_631G_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -56.5577687231 A.U. after 1 cycles NFock= 1 Conv=0.25D-09 -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 canonical form, NReq=969073. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.28D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.35D-06 4.92D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.35D-14 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 63 with 12 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. ********************************************************************** 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 3.19854 3.42897 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703105 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 -0.717031 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 -0.391081 2 H 0.130360 3 H 0.130360 4 H 0.130360 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 45.9230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1672 YY= -6.1591 ZZ= -6.1591 XY= 0.4602 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3387 YY= 1.6693 ZZ= 1.6693 XY= 0.4602 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3641 YYY= -5.3746 ZZZ= -0.0002 XYY= 5.0415 XXY= -2.7836 XXZ= -0.0002 XZZ= 4.9267 YZZ= -0.7664 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.0642 YYYY= -12.7788 ZZZZ= -9.7161 XXXY= 5.3253 XXXZ= 0.0002 YYYX= 3.9102 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -7.7912 XXZZ= -7.0973 YYZZ= -3.2381 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= 1.0306 N-N= 1.189456111834D+01 E-N=-1.556686644858D+02 KE= 5.604586266889D+01 Exact polarizability: 6.068 0.000 9.826 0.000 0.000 9.826 Approx polarizability: 7.117 0.000 11.922 0.000 0.000 11.922 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.2797 -6.5094 -4.3634 -0.0003 0.0004 0.0012 Low frequencies --- 1089.3409 1693.9231 1693.9271 Diagonal vibrational polarizability: 3.3004664 0.1277157 0.1277140 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 -- 1089.3409 1693.9231 1693.9271 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7995 IR Inten -- 145.4309 13.5575 13.5573 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.07 0.00 0.00 0.00 -0.07 2 1 -0.53 -0.21 0.00 0.26 0.15 -0.02 0.01 0.00 0.76 3 1 -0.53 0.11 0.18 -0.14 -0.52 0.39 0.22 -0.40 0.09 4 1 -0.53 0.11 -0.18 -0.12 -0.54 -0.39 -0.23 0.38 0.07 4 5 6 A A A Frequencies -- 3461.3702 3589.9132 3589.9342 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2513 8.2639 8.2640 IR Inten -- 1.0592 0.2698 0.2698 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.08 2 1 -0.18 0.55 0.00 0.31 -0.75 0.00 -0.01 0.02 0.02 3 1 -0.18 -0.27 -0.47 -0.16 -0.18 -0.35 -0.26 -0.33 -0.55 4 1 -0.18 -0.27 0.47 -0.15 -0.16 0.32 0.27 0.34 -0.57 ------------------- - 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 -- 6.14417 6.14418 9.48302 X 0.00000 0.00003 1.00000 Y 0.98517 -0.17158 0.00000 Z 0.17158 0.98517 -0.00003 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09690 14.09689 9.13357 Rotational constants (GHZ): 293.73209 293.73195 190.31286 Zero-point vibrational energy 90428.2 (Joules/Mol) 21.61285 (Kcal/Mol) Vibrational temperatures: 1567.32 2437.17 2437.18 4980.13 5165.08 (Kelvin) 5165.11 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= 0.015366 Sum of electronic and zero-point Energies= -56.523326 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.542403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.855328D-07 -7.067867 -16.274366 Total V=0 0.594899D+09 8.774443 20.203901 Vib (Bot) 0.144612D-15 -15.839796 -36.472478 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 0.214182D+03 2.330783 5.366827 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000355 -0.000000025 0.000000130 2 1 0.000000084 -0.000000029 0.000000002 3 1 0.000000104 -0.000000012 0.000000005 4 1 0.000000167 0.000000066 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000355 RMS 0.000000134 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000202 RMS 0.000000106 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 0.44953 R3 -0.00256 -0.00256 0.44953 A1 0.00870 0.00871 -0.00722 0.05336 A2 0.02140 -0.00142 0.02398 -0.04151 0.14022 A3 -0.00143 0.02140 0.02397 -0.04151 -0.02110 D1 -0.01807 -0.01808 -0.01191 -0.02513 -0.00319 A3 D1 A3 0.14021 D1 -0.00319 0.03079 ITU= 0 Eigenvalues --- 0.04540 0.15059 0.15953 0.44971 0.45387 Eigenvalues --- 0.45406 Angle between quadratic step and forces= 41.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92368 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 -1.95239 0.00000 0.00000 0.00000 0.00000 -1.95238 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.004272D-13 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) 105.7445 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7445 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7445 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8636 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d,p)|H3N1|JQ411|23-Ja n-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||NH3 frequency version 2 with key word||0,1|N,-0.7812213424 ,0.2492631337,0.0000078528|H,-0.3837746465,-0.6879125573,-0.0000027091 |H,-0.3837571533,0.7178519265,0.8116163657|H,-0.3837988579,0.717852497 ,-0.8116205094||Version=EM64W-G09RevD.01|HF=-56.5577687|RMSD=2.549e-01 0|RMSF=1.335e-007|ZeroPoint=0.0344423|Thermal=0.0373052|Dipole=0.72645 72,0.0000017,-0.0000186|DipoleDeriv=-0.5554782,0.0000008,0.0000064,0., -0.3088826,0.,0.0000063,0.,-0.3088817,0.1851589,0.1861338,-0.0000006,0 .0937748,0.0445927,-0.0000025,-0.0000006,-0.0000049,0.1613299,0.185153 4,-0.0930686,-0.1611997,-0.0468887,0.132145,-0.0505484,-0.0812144,-0.0 505472,0.0737821,0.1851659,-0.0930661,0.1611939,-0.0468862,0.1321449,0 .0505507,0.0812087,0.050552,0.0737697|Polar=6.0675513,-0.0000054,9.826 2369,0.0000972,0.0000011,9.8262359|PG=C01 [X(H3N1)]|NImag=0||0.2281179 5,-0.00000150,0.63160619,0.00001015,-0.00000025,0.63160221,-0.07603898 ,0.17857133,0.00000047,0.07583038,0.11895023,-0.36067744,-0.00000316,- 0.14162517,0.39660355,0.00000045,-0.00000470,-0.06038370,-0.00000047,0 .00000376,0.05982495,-0.07604608,-0.08928812,-0.15465005,0.00010461,0. 01133754,0.01478537,0.07583730,-0.05947760,-0.13546424,-0.13003579,-0. 01847396,-0.01796304,-0.03437920,0.07081550,0.14402627,-0.10301669,-0. 13003493,-0.28560258,-0.00242602,0.00278170,0.00027904,0.12265439,0.14 583429,0.31240801,-0.07603289,-0.08928170,0.15463943,0.00010398,0.0113 3741,-0.01478536,0.00010417,0.00713606,-0.01721168,0.07582474,-0.05947 113,-0.13546451,0.13003920,-0.01847220,-0.01796307,0.03438014,0.007135 09,0.00940101,-0.01858105,0.07080823,0.14402658,0.10300610,0.13003988, -0.28561593,0.00242601,-0.00278230,0.00027970,0.01721028,0.01858071,-0 .02708447,-0.12264239,-0.14583829,0.31242070||0.00000036,0.00000002,-0 .00000013,-0.00000008,0.00000003,0.,-0.00000010,0.00000001,0.,-0.00000 017,-0.00000007,0.00000014|||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 14:19:03 2014.