Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3872. 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. 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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\yyl10\Desktop\3rdyearlab\YYL_NH3_631G_DP_OPT.chk Default route: MaxDisk=10GB ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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 6-31G(d,p) Optimisation Nosymm ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.94075 0.31144 0.00006 H -0.57714 -0.62082 -0.00007 H -0.57713 0.77768 0.80735 H -0.57711 0.77759 -0.80734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0007 estimate D2E/DX2 ! ! R2 R(1,3) 1.0007 estimate D2E/DX2 ! ! R3 R(1,4) 1.0007 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5868 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.5676 estimate D2E/DX2 ! ! A3 A(3,1,4) 107.5675 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -115.637 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 -0.940749 0.311440 0.000061 2 1 0 -0.577143 -0.620820 -0.000072 3 1 0 -0.577126 0.777679 0.807351 4 1 0 -0.577113 0.777589 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000659 0.000000 3 H 1.000659 1.614847 0.000000 4 H 1.000711 1.614692 1.614691 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): 307.6873266 307.6240161 192.3202731 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 12.0883609302 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= 2.14D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=989911. 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) = -56.5570466583 A.U. after 10 cycles NFock= 10 Conv=0.41D-09 -V/T= 2.0079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29886 -0.84775 -0.45686 -0.45680 -0.24824 Alpha virt. eigenvalues -- 0.08522 0.17572 0.17573 0.68006 0.68013 Alpha virt. eigenvalues -- 0.71555 0.88656 0.88659 0.89013 1.12437 Alpha virt. eigenvalues -- 1.42479 1.42487 1.87040 2.09505 2.24265 Alpha virt. eigenvalues -- 2.24274 2.39619 2.39636 2.77417 2.99951 Alpha virt. eigenvalues -- 2.99958 3.25695 3.44655 3.44657 3.93010 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.682029 0.347765 0.347765 0.347751 2 H 0.347765 0.475723 -0.032625 -0.032641 3 H 0.347765 -0.032625 0.475723 -0.032641 4 H 0.347751 -0.032641 -0.032641 0.475777 Mulliken charges: 1 1 N -0.725310 2 H 0.241778 3 H 0.241778 4 H 0.241753 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 56.1558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7558 Y= 0.0001 Z= -0.0002 Tot= 1.7558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.6622 YY= -6.0651 ZZ= -6.0655 XY= 0.5469 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7312 YY= 1.8659 ZZ= 1.8654 XY= 0.5469 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.0161 YYY= -6.4438 ZZZ= -0.0007 XYY= 6.0246 XXY= -3.6323 XXZ= -0.0005 XZZ= 5.8546 YZZ= -1.1123 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.9654 YYYY= -13.9024 ZZZZ= -9.4049 XXXY= 8.4142 XXXZ= 0.0012 YYYX= 5.8820 YYYZ= 0.0001 ZZZX= 0.0008 ZZZY= -0.0002 XXYY= -9.8849 XXZZ= -8.7538 YYZZ= -3.2393 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 1.4644 N-N= 1.208836093020D+01 E-N=-1.561029326674D+02 KE= 5.611482863912D+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 -0.017208034 0.000028845 -0.000060443 2 1 0.005747718 -0.012055102 0.000020504 3 1 0.005744553 0.006012825 0.010453088 4 1 0.005715763 0.006013433 -0.010413149 ------------------------------------------------------------------- Cartesian Forces: Max 0.017208034 RMS 0.008317497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013322656 RMS 0.008743776 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47573 R2 0.00000 0.47573 R3 0.00000 0.00000 0.47564 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 0.01019 ITU= 0 Eigenvalues --- 0.06258 0.16000 0.16000 0.47564 0.47573 Eigenvalues --- 0.47573 RFO step: Lambda=-1.16343402D-03 EMin= 6.25786677D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01551408 RMS(Int)= 0.00018944 Iteration 2 RMS(Cart)= 0.00013382 RMS(Int)= 0.00007810 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89097 0.01332 0.00000 0.02793 0.02793 1.91890 R2 1.89097 0.01332 0.00000 0.02794 0.02794 1.91891 R3 1.89107 0.01328 0.00000 0.02785 0.02785 1.91892 A1 1.87774 -0.00023 0.00000 -0.00916 -0.00931 1.86844 A2 1.87741 -0.00104 0.00000 -0.00981 -0.00987 1.86754 A3 1.87741 -0.00104 0.00000 -0.00982 -0.00988 1.86753 D1 -2.01825 0.00131 0.00000 0.02054 0.02042 -1.99783 Item Value Threshold Converged? Maximum Force 0.013323 0.000450 NO RMS Force 0.008744 0.000300 NO Maximum Displacement 0.019751 0.001800 NO RMS Displacement 0.015461 0.001200 NO Predicted change in Energy=-5.831041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.951161 0.311397 0.000130 2 1 0 -0.573683 -0.631272 -0.000221 3 1 0 -0.573665 0.783036 0.816326 4 1 0 -0.573622 0.782727 -0.816235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015438 0.000000 3 H 1.015442 1.633100 0.000000 4 H 1.015450 1.632566 1.632560 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): 297.7852823 297.5785715 188.1034571 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 11.9160248745 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= 2.20D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yyl10\Desktop\3rdyearlab\YYL_NH3_631G_DP_OPT.chk" B after Tr= -0.011795 -0.000022 0.000035 Rot= 1.000000 0.000000 -0.000014 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=989911. 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) = -56.5576838150 A.U. after 8 cycles NFock= 8 Conv=0.64D-09 -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 -0.004524326 0.000037633 -0.000068151 2 1 0.001522644 -0.000146174 0.000060924 3 1 0.001517078 0.000021184 0.000157765 4 1 0.001484604 0.000087356 -0.000150538 ------------------------------------------------------------------- Cartesian Forces: Max 0.004524326 RMS 0.001510527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001824367 RMS 0.001149881 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.37D-04 DEPred=-5.83D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 5.0454D-01 1.6526D-01 Trust test= 1.09D+00 RLast= 5.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47751 R2 0.00178 0.47751 R3 0.00159 0.00159 0.47704 A1 0.01889 0.01890 0.01883 0.15811 A2 0.02326 0.02327 0.02319 -0.00196 0.15803 A3 0.02326 0.02327 0.02319 -0.00197 -0.00198 D1 -0.00866 -0.00867 -0.00863 0.00019 0.00007 A3 D1 A3 0.15802 D1 0.00007 0.01041 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05716 0.15607 0.16000 0.47566 0.47573 Eigenvalues --- 0.48887 RFO step: Lambda=-1.14626930D-04 EMin= 5.71642583D-02 Quartic linear search produced a step of 0.13206. Iteration 1 RMS(Cart)= 0.01051406 RMS(Int)= 0.00029962 Iteration 2 RMS(Cart)= 0.00017999 RMS(Int)= 0.00023095 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91890 0.00070 0.00369 0.00082 0.00450 1.92340 R2 1.91891 0.00070 0.00369 0.00082 0.00451 1.92341 R3 1.91892 0.00071 0.00368 0.00085 0.00453 1.92345 A1 1.86844 -0.00038 -0.00123 -0.01524 -0.01689 1.85155 A2 1.86754 -0.00147 -0.00130 -0.01545 -0.01692 1.85062 A3 1.86753 -0.00147 -0.00131 -0.01545 -0.01692 1.85061 D1 -1.99783 0.00182 0.00270 0.03218 0.03450 -1.96333 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.001150 0.000300 NO Maximum Displacement 0.021829 0.001800 NO RMS Displacement 0.010583 0.001200 NO Predicted change in Energy=-6.065284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.962712 0.311391 0.000139 2 1 0 -0.569833 -0.627548 -0.000229 3 1 0 -0.569815 0.781181 0.813096 4 1 0 -0.569771 0.780864 -0.813006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017821 0.000000 3 H 1.017827 1.626658 0.000000 4 H 1.017847 1.626108 1.626102 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): 294.5065212 294.2993241 189.5990746 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 11.8942027378 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= 2.19D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yyl10\Desktop\3rdyearlab\YYL_NH3_631G_DP_OPT.chk" B after Tr= -0.013097 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=989911. 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) = -56.5577635412 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0092 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 -0.000746712 0.000044027 -0.000078178 2 1 0.000266236 0.000359600 0.000063651 3 1 0.000259221 -0.000234364 -0.000279093 4 1 0.000221255 -0.000169262 0.000293620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746712 RMS 0.000307369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502333 RMS 0.000317881 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 Update second derivatives using D2CorX and points 1 2 3 DE= -7.97D-05 DEPred=-6.07D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 5.0454D-01 1.3777D-01 Trust test= 1.31D+00 RLast= 4.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49125 R2 0.01552 0.49125 R3 0.01531 0.01531 0.49074 A1 0.04476 0.04478 0.04484 0.12488 A2 0.03231 0.03232 0.03232 -0.03454 0.13414 A3 0.03230 0.03231 0.03231 -0.03455 -0.02587 D1 0.01240 0.01241 0.01249 0.00356 -0.00831 A3 D1 A3 0.13413 D1 -0.00832 0.02703 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04277 0.15220 0.16000 0.47566 0.47573 Eigenvalues --- 0.52935 RFO step: Lambda=-1.52309236D-06 EMin= 4.27732315D-02 Quartic linear search produced a step of 0.28039. Iteration 1 RMS(Cart)= 0.00348929 RMS(Int)= 0.00008266 Iteration 2 RMS(Cart)= 0.00001610 RMS(Int)= 0.00008086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92340 -0.00023 0.00126 -0.00087 0.00039 1.92380 R2 1.92341 -0.00023 0.00126 -0.00087 0.00039 1.92381 R3 1.92345 -0.00023 0.00127 -0.00087 0.00040 1.92385 A1 1.85155 -0.00017 -0.00474 -0.00090 -0.00578 1.84577 A2 1.85062 -0.00037 -0.00474 -0.00025 -0.00505 1.84558 A3 1.85061 -0.00037 -0.00474 -0.00024 -0.00504 1.84556 D1 -1.96333 0.00050 0.00967 0.00122 0.01076 -1.95257 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.006418 0.001800 NO RMS Displacement 0.003496 0.001200 NO Predicted change in Energy=-5.138241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.966108 0.311451 0.000037 2 1 0 -0.568684 -0.625800 -0.000044 3 1 0 -0.568666 0.780147 0.811676 4 1 0 -0.568672 0.780090 -0.811668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018029 0.000000 3 H 1.018035 1.623446 0.000000 4 H 1.018059 1.623349 1.623344 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): 293.7141682 293.6772760 190.2794554 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 11.8937065338 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= 2.19D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yyl10\Desktop\3rdyearlab\YYL_NH3_631G_DP_OPT.chk" B after Tr= -0.003866 0.000026 -0.000045 Rot= 1.000000 0.000000 0.000022 0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=989911. 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) = -56.5577685441 A.U. after 7 cycles NFock= 7 Conv=0.20D-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 0.000055273 0.000015472 -0.000029046 2 1 -0.000008940 0.000060647 0.000012685 3 1 -0.000016058 -0.000040660 -0.000045898 4 1 -0.000030276 -0.000035460 0.000062258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062258 RMS 0.000038864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077095 RMS 0.000044479 Search for a local minimum. Step number 4 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 4 DE= -5.00D-06 DEPred=-5.14D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 5.0454D-01 4.2490D-02 Trust test= 9.74D-01 RLast= 1.42D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47605 R2 0.00032 0.47604 R3 0.00016 0.00015 0.47567 A1 0.01773 0.01774 0.01775 0.11215 A2 0.01997 0.01997 0.01941 -0.04446 0.12965 A3 0.01997 0.01997 0.01941 -0.04446 -0.03035 D1 -0.00492 -0.00491 -0.00388 0.00272 -0.01391 A3 D1 A3 0.12965 D1 -0.01391 0.03414 ITU= 1 1 1 0 Eigenvalues --- 0.04491 0.15322 0.16000 0.47567 0.47573 Eigenvalues --- 0.48187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.06644649D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01621 -0.01621 Iteration 1 RMS(Cart)= 0.00011249 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92380 -0.00006 0.00001 -0.00013 -0.00012 1.92368 R2 1.92381 -0.00006 0.00001 -0.00013 -0.00012 1.92369 R3 1.92385 -0.00008 0.00001 -0.00016 -0.00016 1.92370 A1 1.84577 -0.00002 -0.00009 -0.00007 -0.00016 1.84561 A2 1.84558 0.00000 -0.00008 0.00010 0.00002 1.84559 A3 1.84556 0.00000 -0.00008 0.00010 0.00002 1.84558 D1 -1.95257 0.00002 0.00017 -0.00001 0.00017 -1.95240 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.601487D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.018 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0181 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.7546 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7438 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.743 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.966108 0.311451 0.000037 2 1 0 -0.568684 -0.625800 -0.000044 3 1 0 -0.568666 0.780147 0.811676 4 1 0 -0.568672 0.780090 -0.811668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018029 0.000000 3 H 1.018035 1.623446 0.000000 4 H 1.018059 1.623349 1.623344 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): 293.7141682 293.6772760 190.2794554 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30570 -0.84463 -0.45030 -0.45026 -0.25317 Alpha virt. eigenvalues -- 0.07984 0.16920 0.16921 0.67851 0.67855 Alpha virt. eigenvalues -- 0.71437 0.87551 0.87553 0.88544 1.13369 Alpha virt. eigenvalues -- 1.41877 1.41882 1.83050 2.09371 2.24206 Alpha virt. eigenvalues -- 2.24212 2.34630 2.34639 2.79241 2.95056 Alpha virt. eigenvalues -- 2.95059 3.19836 3.42884 3.42885 3.90457 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703173 0.337956 0.337956 0.337949 2 H 0.337956 0.487751 -0.032358 -0.032367 3 H 0.337956 -0.032358 0.487754 -0.032368 4 H 0.337949 -0.032367 -0.032368 0.487785 Mulliken charges: 1 1 N -0.717033 2 H 0.239017 3 H 0.239015 4 H 0.239001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 57.6399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8463 Y= 0.0000 Z= -0.0001 Tot= 1.8463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8500 YY= -6.1589 ZZ= -6.1592 XY= 0.5751 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7940 YY= 1.8972 ZZ= 1.8968 XY= 0.5751 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7477 YYY= -6.5238 ZZZ= -0.0005 XYY= 6.2444 XXY= -3.6908 XXZ= -0.0003 XZZ= 6.0655 YZZ= -1.1492 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.2017 YYYY= -14.2599 ZZZZ= -9.7172 XXXY= 8.6422 XXXZ= 0.0008 YYYX= 6.0628 YYYZ= 0.0000 ZZZX= 0.0005 ZZZY= -0.0001 XXYY= -10.2794 XXZZ= -9.1300 YYZZ= -3.3574 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 1.5494 N-N= 1.189370653376D+01 E-N=-1.556667781904D+02 KE= 5.604551404437D+01 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d,p)|H3N1|YYL10|23-Ja n-2014|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3 6-31G(d ,p) Optimisation Nosymm||0,1|N,-0.9661083452,0.3114505402,0.0000367253 |H,-0.5686843863,-0.625799735,-0.0000444089|H,-0.5686659122,0.78014671 14,0.8116760808|H,-0.5686723562,0.7800904833,-0.8116683972||Version=EM 64W-G09RevD.01|HF=-56.5577685|RMSD=1.976e-009|RMSF=3.886e-005|Dipole=0 .7264026,0.000018,-0.0000412|Quadrupole=-2.8207375,1.4104912,1.4102463 ,0.4275477,0.0000784,0.0001463|PG=C01 [X(H3N1)]||@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 17:59:47 2014.