Entering Link 1 = C:\G09W\l1.exe PID= 1572. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Oct-2012 ****************************************** %chk=H:\3rd year lab\NH3_6-31G_OPT.chk ----------------------------------------------- # 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=15/3(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=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-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_optimization ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.33979 0.36582 0.00006 H -0.97618 -0.56644 -0.00007 H -0.97617 0.83206 0.80735 H -0.97615 0.83197 -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) 107.5676 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -115.6371 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 -1.339789 0.365818 0.000061 2 1 0 -0.976184 -0.566441 -0.000072 3 1 0 -0.976167 0.832057 0.807351 4 1 0 -0.976153 0.831967 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614846 0.000000 4 H 1.000711 1.614691 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): 307.6876401 307.6245061 192.3204106 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0883674167 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5570466138 A.U. after 10 cycles Convg = 0.4158D-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 0.17574 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 -- 2.99959 3.25696 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 0.475722 -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 atomic charges: 1 1 N -0.725310 2 H 0.241779 3 H 0.241778 4 H 0.241753 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 87.9015 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= -13.0634 YY= -6.0650 ZZ= -6.0655 XY= 0.6423 XZ= 0.0002 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6654 YY= 2.3330 ZZ= 2.3325 XY= 0.6423 XZ= 0.0002 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.8159 YYY= -7.4332 ZZZ= -0.0007 XYY= 8.5094 XXY= -4.7790 XXZ= -0.0006 XZZ= 8.2750 YZZ= -1.4421 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.6757 YYYY= -15.4116 ZZZZ= -9.4049 XXXY= 15.2975 XXXZ= 0.0018 YYYX= 9.8361 YYYZ= 0.0001 ZZZX= 0.0011 ZZZY= -0.0002 XXYY= -16.1398 XXZZ= -14.3920 YYZZ= -3.3782 XXYZ= 0.0002 YYXZ= 0.0001 ZZXY= 2.3582 N-N= 1.208836741673D+01 E-N=-1.561029471148D+02 KE= 5.611483114138D+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 -0.017208535 0.000029808 -0.000060754 2 1 0.005748135 -0.012056221 0.000020532 3 1 0.005744659 0.006012968 0.010453329 4 1 0.005715741 0.006013445 -0.010413106 ------------------------------------------------------------------- Cartesian Forces: Max 0.017208535 RMS 0.008317778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013322955 RMS 0.008744092 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=-1.16351245D-03 EMin= 6.25785829D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01551464 RMS(Int)= 0.00018945 Iteration 2 RMS(Cart)= 0.00013382 RMS(Int)= 0.00007809 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007809 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 0.019753 0.001800 NO RMS Displacement 0.015462 0.001200 NO Predicted change in Energy=-5.831436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.350201 0.365775 0.000130 2 1 0 -0.972724 -0.576894 -0.000221 3 1 0 -0.972706 0.837414 0.816326 4 1 0 -0.972662 0.837105 -0.816235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015438 0.000000 3 H 1.015442 1.633101 0.000000 4 H 1.015450 1.632566 1.632561 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): 297.7854026 297.5786369 188.1033937 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9160252176 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=1020743. SCF Done: E(RB3LYP) = -56.5576838106 A.U. after 8 cycles Convg = 0.6251D-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 -0.004524425 0.000037655 -0.000068169 2 1 0.001522682 -0.000146154 0.000060933 3 1 0.001517112 0.000021161 0.000157776 4 1 0.001484631 0.000087338 -0.000150540 ------------------------------------------------------------------- Cartesian Forces: Max 0.004524425 RMS 0.001510560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001824422 RMS 0.001149903 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 SS= 1.41D+00 RLast= 5.51D-02 DXNew= 5.0454D-01 1.6527D-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 0.47752 R2 0.00178 0.47751 R3 0.00159 0.00159 0.47703 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=-1.14632761D-04 EMin= 5.71644341D-02 Quartic linear search produced a step of 0.13206. Iteration 1 RMS(Cart)= 0.01051426 RMS(Int)= 0.00029963 Iteration 2 RMS(Cart)= 0.00017999 RMS(Int)= 0.00023096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023096 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 0.021830 0.001800 NO RMS Displacement 0.010584 0.001200 NO Predicted change in Energy=-6.065543D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.361753 0.365769 0.000139 2 1 0 -0.968874 -0.573170 -0.000229 3 1 0 -0.968856 0.835560 0.813097 4 1 0 -0.968811 0.835242 -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): 294.5065739 294.2993566 189.5990448 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8942029018 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577635407 A.U. after 9 cycles Convg = 0.1263D-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 -0.000746762 0.000043951 -0.000078155 2 1 0.000266232 0.000359658 0.000063651 3 1 0.000259243 -0.000234362 -0.000279084 4 1 0.000221287 -0.000169247 0.000293589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746762 RMS 0.000307382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000502356 RMS 0.000317892 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 SS= 1.41D+00 RLast= 4.59D-02 DXNew= 5.0454D-01 1.3778D-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 0.47567 0.47573 Eigenvalues --- 0.52935 RFO step: Lambda=-1.52313016D-06 EMin= 4.27730795D-02 Quartic linear search produced a step of 0.28040. Iteration 1 RMS(Cart)= 0.00348947 RMS(Int)= 0.00008267 Iteration 2 RMS(Cart)= 0.00001610 RMS(Int)= 0.00008087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008087 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=-5.138751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.365149 0.365829 0.000037 2 1 0 -0.967725 -0.571422 -0.000044 3 1 0 -0.967707 0.834525 0.811676 4 1 0 -0.967712 0.834469 -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): 293.7141681 293.6772749 190.2794557 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8937065304 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=1020743. SCF Done: E(RB3LYP) = -56.5577685441 A.U. after 7 cycles Convg = 0.1894D-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 0.000055274 0.000015455 -0.000029040 2 1 -0.000008945 0.000060658 0.000012685 3 1 -0.000016057 -0.000040657 -0.000045897 4 1 -0.000030272 -0.000035455 0.000062252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062252 RMS 0.000038863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077086 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 Swaping 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 SS= 1.41D+00 RLast= 1.42D-02 DXNew= 5.0454D-01 4.2492D-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=-2.06639387D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01620 -0.01620 Iteration 1 RMS(Cart)= 0.00011248 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 (DIIS) (GDIIS) (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=-1.601431D-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 -1.365149 0.365829 0.000037 2 1 0 -0.967725 -0.571422 -0.000044 3 1 0 -0.967707 0.834525 0.811676 4 1 0 -0.967712 0.834469 -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): 293.7141681 293.6772749 190.2794557 ********************************************************************** 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 atomic charges: 1 1 N -0.717033 2 H 0.239017 3 H 0.239015 4 H 0.239001 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 89.8730 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= -13.3235 YY= -6.1588 ZZ= -6.1592 XY= 0.6754 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7763 YY= 2.3883 ZZ= 2.3880 XY= 0.6754 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.8156 YYY= -7.5285 ZZZ= -0.0005 XYY= 8.7701 XXY= -4.8743 XXZ= -0.0004 XZZ= 8.5233 YZZ= -1.4841 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.2823 YYYY= -15.7882 ZZZZ= -9.7172 XXXY= 15.6635 XXXZ= 0.0012 YYYX= 10.0911 YYYZ= 0.0000 ZZZX= 0.0007 ZZZY= -0.0001 XXYY= -16.7344 XXZZ= -14.9515 YYZZ= -3.5006 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= 2.4715 N-N= 1.189370653037D+01 E-N=-1.556667781826D+02 KE= 5.604551404408D+01 1|1|UNPC-CHWS-LAP74|FOpt|RB3LYP|6-31G(d,p)|H3N1|HR610|15-Oct-2012|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3_6-31G_optimization ||0,1|N,-1.3651488476,0.3658288787,0.0000365516|H,-0.967725131,-0.5714 215144,-0.0000443518|H,-0.9677067541,0.8345249325,0.8116761377|H,-0.96 77122673,0.8344687032,-0.8116683374||Version=EM64W-G09RevC.01|HF=-56.5 577685|RMSD=1.894e-009|RMSF=3.886e-005|Dipole=0.7264026,0.0000178,-0.0 000408|Quadrupole=-3.5510902,1.7756693,1.7754209,0.5021803,0.0001073,0 .0001423|PG=C01 [X(H3N1)]||@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 15 14:50:13 2012.