Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1248. 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\jyn111\chemistry\3rd year\lab\3rdyearlabcomp\thursday wk 1 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 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.9661 0.31148 -0.00001 H -0.56867 -0.6257 0.00003 H -0.56865 0.78003 0.81163 H -0.5687 0.78009 -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) 105.7414 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7486 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7478 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 -0.966103 0.311475 -0.000005 2 1 0 -0.568673 -0.625704 0.000033 3 1 0 -0.568654 0.780032 0.811633 4 1 0 -0.568702 0.780086 -0.811660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017966 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623296 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): 293.7475344 293.7134104 190.3065162 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 11.8944651690 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 -0.45030 -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): = 57.6386 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= -11.8499 YY= -6.1591 ZZ= -6.1590 XY= 0.5751 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7939 YY= 1.8969 ZZ= 1.8970 XY= 0.5751 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7474 YYY= -6.5242 ZZZ= 0.0000 XYY= 6.2446 XXY= -3.6909 XXZ= -0.0001 XZZ= 6.0654 YZZ= -1.1494 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.2009 YYYY= -14.2593 ZZZZ= -9.7162 XXXY= 8.6426 XXXZ= 0.0000 YYYX= 6.0631 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.2792 XXZZ= -9.1296 YYZZ= -3.3573 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= 1.5496 N-N= 1.189446516903D+01 E-N=-1.556684548644D+02 KE= 5.604581759294D+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 0.000002505 0.000008358 -0.000004081 2 1 0.000001500 -0.000001871 -0.000009136 3 1 -0.000001004 0.000005847 -0.000006508 4 1 -0.000003001 -0.000012334 0.000019726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019726 RMS 0.000008215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022581 RMS 0.000011006 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= 6.63756316D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005418 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 0.00001 0.00001 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 0.000054 0.000004 NO Predicted change in Energy=-1.602134D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.966116 0.311471 0.000008 2 1 0 -0.568670 -0.625704 -0.000005 3 1 0 -0.568652 0.780062 0.811614 4 1 0 -0.568694 0.780059 -0.811617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623239 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): 293.7342415 293.7315736 190.3136369 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 11.8945815518 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\jyn111\chemistry\3rd year\lab\3rdyearlabcomp\thursday wk 1.chk" B after Tr= -0.000014 -0.000002 0.000006 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 -0.000001596 -0.000000787 0.000001981 2 1 0.000000282 -0.000000587 0.000000486 3 1 0.000000172 -0.000000306 0.000000662 4 1 0.000001141 0.000001680 -0.000003129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003710 RMS 0.000001491 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= -1.45D-09 DEPred=-1.60D-09 R= 9.05D-01 Trust test= 9.05D-01 RLast= 1.24D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44575 R2 0.00051 0.44721 R3 0.00390 0.00466 0.48444 A1 -0.00236 -0.00043 -0.00391 0.15744 A2 0.00261 0.00128 0.01071 0.00117 0.16128 A3 0.00202 0.00143 0.01174 0.00001 0.00238 D1 -0.00027 0.00059 0.00467 -0.00163 0.00220 A3 D1 A3 0.16314 D1 0.00192 0.00804 ITU= 0 0 Eigenvalues --- 0.06642 0.15922 0.16211 0.44538 0.44663 Eigenvalues --- 0.48623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.91308 0.08692 Iteration 1 RMS(Cart)= 0.00000405 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=-1.765065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.966116 0.311472 0.000008 2 1 0 -0.568670 -0.625704 -0.000002 3 1 0 -0.568652 0.780061 0.811616 4 1 0 -0.568694 0.780061 -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): 293.7320989 293.7319572 190.3128548 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 11.8945611761 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\jyn111\chemistry\3rd year\lab\3rdyearlabcomp\thursday wk 1.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 -0.000000364 -0.000000018 0.000000126 2 1 0.000000090 -0.000000034 0.000000003 3 1 0.000000107 -0.000000013 0.000000009 4 1 0.000000168 0.000000064 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000364 RMS 0.000000136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000107 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= -1.82D-11 DEPred=-1.77D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.71D-06 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44330 R2 -0.00087 0.44643 R3 -0.00520 -0.00028 0.45625 A1 -0.00036 0.00071 0.00388 0.15583 A2 0.00442 0.00250 0.02259 0.00003 0.16472 A3 0.00294 0.00214 0.02044 -0.00040 0.00661 D1 -0.00208 -0.00052 -0.00464 -0.00033 0.00111 A3 D1 A3 0.16782 D1 0.00011 0.00795 ITU= 0 0 0 Eigenvalues --- 0.06539 0.15930 0.16749 0.44201 0.44659 Eigenvalues --- 0.46028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13363 -0.12297 -0.01066 Iteration 1 RMS(Cart)= 0.00000063 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=-2.721855D-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 -0.966116 0.311472 0.000008 2 1 0 -0.568670 -0.625704 -0.000002 3 1 0 -0.568652 0.780061 0.811616 4 1 0 -0.568694 0.780061 -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): 293.7320989 293.7319572 190.3128548 ********************************************************************** 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): = 57.6390 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= -11.8500 YY= -6.1591 ZZ= -6.1591 XY= 0.5751 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7939 YY= 1.8970 ZZ= 1.8969 XY= 0.5751 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7477 YYY= -6.5240 ZZZ= -0.0002 XYY= 6.2447 XXY= -3.6909 XXZ= -0.0002 XZZ= 6.0655 YZZ= -1.1495 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.2019 YYYY= -14.2592 ZZZZ= -9.7161 XXXY= 8.6426 XXXZ= 0.0003 YYYX= 6.0631 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -10.2794 XXZZ= -9.1297 YYZZ= -3.3573 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= 1.5496 N-N= 1.189456117613D+01 E-N=-1.556686646523D+02 KE= 5.604586269709D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d,p)|H3N1|JYN111|23-J an-2014|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultraf ine opt=vtight||NH3 frequency||0,1|N,-0.9661163204,0.3114715864,0.0000 078536|H,-0.5686695258,-0.6257040528,-0.0000024215|H,-0.5686522248,0.7 800606986,0.811616222|H,-0.568693929,0.7800607678,-0.8116206542||Versi on=EM64W-G09RevD.01|HF=-56.5577687|RMSD=1.497e-009|RMSF=1.357e-007|Dip ole=0.7264572,0.0000019,-0.0000186|Quadrupole=-2.8206704,1.4103366,1.4 103339,0.4275825,0.0000854,-0.0000109|PG=C01 [X(H3N1)]||@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON 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 Thu Jan 23 14:12:11 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\jyn111\chemistry\3rd year\lab\3rdyearlabcomp\thursday wk 1.chk" ------------- NH3 frequency ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.9661163204,0.3114715864,0.0000078536 H,0,-0.5686695258,-0.6257040528,-0.0000024215 H,0,-0.5686522248,0.7800606986,0.811616222 H,0,-0.568693929,0.7800607678,-0.8116206542 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 -0.966116 0.311472 0.000008 2 1 0 -0.568670 -0.625704 -0.000002 3 1 0 -0.568652 0.780061 0.811616 4 1 0 -0.568694 0.780061 -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): 293.7320989 293.7319572 190.3128548 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 11.8945611761 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\jyn111\chemistry\3rd year\lab\3rdyearlabcomp\thursday wk 1.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=0.26D-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 1.27D+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= 8.88D-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 0.130361 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): = 57.6390 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= -11.8500 YY= -6.1591 ZZ= -6.1591 XY= 0.5751 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7939 YY= 1.8970 ZZ= 1.8969 XY= 0.5751 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7477 YYY= -6.5240 ZZZ= -0.0002 XYY= 6.2447 XXY= -3.6909 XXZ= -0.0002 XZZ= 6.0655 YZZ= -1.1495 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.2019 YYYY= -14.2592 ZZZZ= -9.7161 XXXY= 8.6426 XXXZ= 0.0003 YYYX= 6.0631 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -10.2794 XXZZ= -9.1297 YYZZ= -3.3573 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= 1.5496 N-N= 1.189456117613D+01 E-N=-1.556686646191D+02 KE= 5.604586268284D+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 --- -8.2826 -6.5111 -4.3703 -0.0019 -0.0017 0.0009 Low frequencies --- 1089.3408 1693.9230 1693.9271 Diagonal vibrational polarizability: 3.3004676 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 -- 1089.3408 1693.9230 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 -0.13 -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 3589.9133 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 0.98580 -0.16793 0.00000 Z 0.16793 0.98580 -0.00003 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09690 14.09689 9.13357 Rotational constants (GHZ): 293.73210 293.73196 190.31285 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 -0.000000364 -0.000000019 0.000000129 2 1 0.000000089 -0.000000033 0.000000002 3 1 0.000000106 -0.000000014 0.000000008 4 1 0.000000169 0.000000065 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000364 RMS 0.000000136 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000203 RMS 0.000000108 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= 41.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000090 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=-4.183938D-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-270|Freq|RB3LYP|6-31G(d,p)|H3N1|JYN111|23-J an-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||NH3 frequency||0,1|N,-0.9661163204,0.3114715864,0.0000078 536|H,-0.5686695258,-0.6257040528,-0.0000024215|H,-0.5686522248,0.7800 606986,0.811616222|H,-0.568693929,0.7800607678,-0.8116206542||Version= EM64W-G09RevD.01|HF=-56.5577687|RMSD=2.562e-010|RMSF=1.361e-007|ZeroPo int=0.0344423|Thermal=0.0373052|Dipole=0.7264572,0.0000018,-0.0000186| DipoleDeriv=-0.5554783,0.0000008,0.0000064,0.,-0.3088826,0.,0.0000063, 0.,-0.3088817,0.1851589,0.1861338,-0.0000006,0.0937749,0.0445927,-0.00 00024,-0.0000006,-0.0000048,0.1613299,0.1851534,-0.0930686,-0.1611997, -0.0468887,0.1321449,-0.0505484,-0.0812144,-0.0505473,0.0737821,0.1851 659,-0.093066,0.1611939,-0.0468862,0.1321449,0.0505507,0.0812087,0.050 552,0.0737697|Polar=6.067551,-0.0000058,9.8262368,0.0000972,0.0000011, 9.8262357|PG=C01 [X(H3N1)]|NImag=0||0.22811792,-0.00000156,0.63160624, 0.00001015,-0.00000024,0.63160223,-0.07603901,0.17857137,0.00000042,0. 07583041,0.11895027,-0.36067743,-0.00000307,-0.14162522,0.39660354,0.0 0000041,-0.00000461,-0.06038370,-0.00000042,0.00000366,0.05982495,-0.0 7604605,-0.08928816,-0.15465000,0.00010461,0.01133754,0.01478537,0.075 83727,-0.05947762,-0.13546435,-0.13003587,-0.01847395,-0.01796305,-0.0 3437919,0.07081553,0.14402639,-0.10301666,-0.13003500,-0.28560252,-0.0 0242601,0.00278170,0.00027905,0.12265435,0.14583436,0.31240793,-0.0760 3286,-0.08928165,0.15463944,0.00010398,0.01133741,-0.01478537,0.000104 17,0.00713605,-0.01721168,0.07582471,-0.05947109,-0.13546446,0.1300391 9,-0.01847219,-0.01796306,0.03438014,0.00713509,0.00940101,-0.01858107 ,0.07080819,0.14402652,0.10300609,0.13003985,-0.28561602,0.00242602,-0 .00278229,0.00027970,0.01721028,0.01858070,-0.02708447,-0.12264239,-0. 14583826,0.31242080||0.00000036,0.00000002,-0.00000013,-0.00000009,0.0 0000003,0.,-0.00000011,0.00000001,0.,-0.00000017,-0.00000007,0.0000001 4|||@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON 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 14:12:17 2014.