Entering Link 1 = C:\G09W\l1.exe PID= 1692. 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 20-Feb-2013 ****************************************** %chk=H:\3rdyearlab\BH3\NH3\NH3_optimisation.chk ------------------------------------------------ # opt b3lyp/6-311g(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=4,6=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=4,6=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_Optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.71039 -1.24189 0.8165 H -1.37707 -2.18471 0.8165 H -1.37705 -0.77049 1.63299 H -1.37705 -0.77049 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 -1.710388 -1.241892 0.816497 2 1 0 -1.377066 -2.184705 0.816497 3 1 0 -1.377049 -0.770492 1.632993 4 1 0 -1.377049 -0.770492 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 311.9520796 311.9518750 188.0456660 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848819750 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=1162419. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5752201862 A.U. after 10 cycles Convg = 0.2592D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.27085 -0.84757 -0.46386 -0.46386 -0.25082 Alpha virt. eigenvalues -- 0.04327 0.12039 0.12039 0.35275 0.35275 Alpha virt. eigenvalues -- 0.46363 0.60210 0.72302 0.72302 0.88936 Alpha virt. eigenvalues -- 1.12979 1.12979 1.52198 1.60230 1.63450 Alpha virt. eigenvalues -- 1.63451 1.90332 1.90332 2.08397 2.36713 Alpha virt. eigenvalues -- 2.36714 2.49108 2.67666 2.67666 2.85211 Alpha virt. eigenvalues -- 3.06735 3.06735 3.89744 4.79038 4.79038 Alpha virt. eigenvalues -- 35.64550 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.440707 0.380804 0.380805 0.380805 2 H 0.380804 0.499508 -0.037343 -0.037343 3 H 0.380805 -0.037343 0.499508 -0.037344 4 H 0.380805 -0.037343 -0.037344 0.499508 Mulliken atomic charges: 1 1 N -0.583122 2 H 0.194374 3 H 0.194374 4 H 0.194374 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): = 201.2347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5455 Y= 0.0000 Z= 0.0000 Tot= 1.5455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9386 YY= -6.0672 ZZ= -6.0673 XY= -1.9193 XZ= 1.2619 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2476 YY= 2.6238 ZZ= 2.6238 XY= -1.9193 XZ= 1.2619 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.5858 YYY= 21.7544 ZZZ= -14.8618 XYY= 12.8908 XXY= 17.3101 XXZ= -11.3808 XZZ= 11.5377 YZZ= 8.3852 YYZ= -4.9539 XYZ= -1.5671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.2448 YYYY= -61.6592 ZZZZ= -34.0071 XXXY= -70.2731 XXXZ= 46.2021 YYYX= -41.0345 YYYZ= 17.7624 ZZZX= 26.5789 ZZZY= 20.5395 XXYY= -42.9774 XXZZ= -30.7728 YYZZ= -18.7602 XXYZ= 14.1336 YYXZ= 10.5253 ZZXY= -15.4008 N-N= 1.208488197504D+01 E-N=-1.564864502687D+02 KE= 5.645239972043D+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 -0.017175163 -0.000003832 0.000000006 2 1 0.005725985 -0.009285937 0.000000000 3 1 0.005724588 0.004644883 0.008043474 4 1 0.005724590 0.004644886 -0.008043480 ------------------------------------------------------------------- Cartesian Forces: Max 0.017175163 RMS 0.007371615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010665540 RMS 0.007201598 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 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 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 0.01028 ITU= 0 Eigenvalues --- 0.05635 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-1.02371553D-03 EMin= 5.63503346D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01677536 RMS(Int)= 0.00082143 Iteration 2 RMS(Cart)= 0.00052101 RMS(Int)= 0.00056926 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00056926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01066 0.00000 0.02231 0.02231 1.91204 R2 1.88973 0.01067 0.00000 0.02232 0.02232 1.91204 R3 1.88973 0.01067 0.00000 0.02232 0.02232 1.91204 A1 1.91063 -0.00033 0.00000 -0.02210 -0.02313 1.88750 A2 1.91063 -0.00234 0.00000 -0.02455 -0.02502 1.88562 A3 1.91063 -0.00234 0.00000 -0.02456 -0.02503 1.88561 D1 -2.09439 0.00328 0.00000 0.05714 0.05626 -2.03813 Item Value Threshold Converged? Maximum Force 0.010666 0.000450 NO RMS Force 0.007202 0.000300 NO Maximum Displacement 0.037621 0.001800 NO RMS Displacement 0.016800 0.001200 NO Predicted change in Energy=-5.078955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.730296 -1.242046 0.816760 2 1 0 -1.370466 -2.187707 0.816035 3 1 0 -1.370448 -0.768590 1.635361 4 1 0 -1.370343 -0.769237 -0.002169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.011807 0.000000 3 H 1.011810 1.638655 0.000000 4 H 1.011810 1.637533 1.637530 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): 302.1391541 301.6932022 186.9192700 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9522697024 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 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= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=1162419. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5758928403 A.U. after 10 cycles Convg = 0.7645D-09 -V/T = 2.0030 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 -0.006204972 0.000072600 -0.000129805 2 1 0.002090319 -0.000914788 0.000125195 3 1 0.002087132 0.000350146 0.000856518 4 1 0.002027520 0.000492042 -0.000851907 ------------------------------------------------------------------- Cartesian Forces: Max 0.006204972 RMS 0.002122043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002253763 RMS 0.001620619 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= -6.73D-04 DEPred=-5.08D-04 R= 1.32D+00 SS= 1.41D+00 RLast= 8.03D-02 DXNew= 5.0454D-01 2.4087D-01 Trust test= 1.32D+00 RLast= 8.03D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48502 R2 0.00812 0.48499 R3 0.00758 0.00757 0.48391 A1 0.03972 0.03973 0.03972 0.14674 A2 0.03202 0.03203 0.03207 -0.01449 0.14519 A3 0.03201 0.03202 0.03207 -0.01449 -0.01481 D1 0.00736 0.00736 0.00730 0.00225 0.00120 A3 D1 A3 0.14518 D1 0.00119 0.01147 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04038 0.15281 0.16000 0.47687 0.47688 Eigenvalues --- 0.50745 RFO step: Lambda=-1.46143681D-04 EMin= 4.03824886D-02 Quartic linear search produced a step of 0.48329. Iteration 1 RMS(Cart)= 0.01880546 RMS(Int)= 0.00118802 Iteration 2 RMS(Cart)= 0.00059035 RMS(Int)= 0.00100850 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00100850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91204 0.00160 0.01078 -0.00249 0.00830 1.92034 R2 1.91204 0.00160 0.01079 -0.00248 0.00830 1.92035 R3 1.91204 0.00164 0.01079 -0.00235 0.00843 1.92048 A1 1.88750 -0.00045 -0.01118 -0.01790 -0.03093 1.85658 A2 1.88562 -0.00163 -0.01209 -0.01687 -0.02968 1.85593 A3 1.88561 -0.00163 -0.01210 -0.01686 -0.02968 1.85592 D1 -2.03813 0.00225 0.02719 0.03892 0.06448 -1.97365 Item Value Threshold Converged? Maximum Force 0.002254 0.000450 NO RMS Force 0.001621 0.000300 NO Maximum Displacement 0.039663 0.001800 NO RMS Displacement 0.019014 0.001200 NO Predicted change in Energy=-1.373576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.751285 -1.241960 0.816609 2 1 0 -1.363443 -2.181234 0.816347 3 1 0 -1.363425 -0.772096 1.629912 4 1 0 -1.363400 -0.772291 0.003119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016198 0.000000 3 H 1.016204 1.627131 0.000000 4 H 1.016272 1.626795 1.626793 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): 295.9805038 295.8526730 189.4553426 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9110999213 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 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= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=1162419. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5760344567 A.U. after 9 cycles Convg = 0.3340D-08 -V/T = 2.0032 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 0.000573345 0.000052599 -0.000089145 2 1 -0.000173255 0.000196975 0.000042614 3 1 -0.000178835 -0.000135959 -0.000150511 4 1 -0.000221255 -0.000113615 0.000197042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573345 RMS 0.000220582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000294229 RMS 0.000196887 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= -1.42D-04 DEPred=-1.37D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 8.42D-02 DXNew= 5.0454D-01 2.5252D-01 Trust test= 1.03D+00 RLast= 8.42D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49117 R2 0.01429 0.49118 R3 0.01423 0.01424 0.49107 A1 0.05908 0.05910 0.05929 0.13446 A2 0.03741 0.03741 0.03733 -0.02855 0.13661 A3 0.03740 0.03740 0.03732 -0.02856 -0.02340 D1 0.02451 0.02453 0.02493 0.00857 -0.00370 A3 D1 A3 0.13660 D1 -0.00371 0.02780 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04137 0.15213 0.16000 0.47688 0.47689 Eigenvalues --- 0.52678 RFO step: Lambda=-1.84654590D-07 EMin= 4.13718728D-02 Quartic linear search produced a step of -0.06448. Iteration 1 RMS(Cart)= 0.00115000 RMS(Int)= 0.00004373 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00004367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92034 -0.00025 -0.00053 -0.00022 -0.00075 1.91958 R2 1.92035 -0.00025 -0.00054 -0.00022 -0.00076 1.91959 R3 1.92048 -0.00029 -0.00054 -0.00030 -0.00085 1.91963 A1 1.85658 -0.00002 0.00199 -0.00062 0.00145 1.85803 A2 1.85593 0.00015 0.00191 0.00013 0.00207 1.85801 A3 1.85592 0.00015 0.00191 0.00013 0.00208 1.85800 D1 -1.97365 -0.00011 -0.00416 0.00059 -0.00350 -1.97715 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000197 0.000300 YES Maximum Displacement 0.002482 0.001800 NO RMS Displacement 0.001150 0.001200 YES Predicted change in Energy=-8.641055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.749972 -1.241902 0.816510 2 1 0 -1.363865 -2.181459 0.816494 3 1 0 -1.363847 -0.772112 1.630180 4 1 0 -1.363869 -0.772109 0.002803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015798 0.000000 3 H 1.015802 1.627373 0.000000 4 H 1.015824 1.627379 1.627377 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): 296.3686817 296.3668402 189.3460011 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9152994628 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 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=1162419. SCF Done: E(RB3LYP) = -56.5760352811 A.U. after 6 cycles Convg = 0.7326D-08 -V/T = 2.0032 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 0.000022810 0.000008324 -0.000015762 2 1 -0.000001934 0.000025605 0.000000942 3 1 -0.000006697 -0.000013230 -0.000021491 4 1 -0.000014179 -0.000020699 0.000036311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036311 RMS 0.000018547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043602 RMS 0.000021639 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= -8.24D-07 DEPred=-8.64D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 4.98D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48253 R2 0.00559 0.48241 R3 0.00200 0.00191 0.47430 A1 0.03583 0.03575 0.03366 0.11987 A2 0.02955 0.02952 0.03034 -0.02883 0.14015 A3 0.02956 0.02954 0.03036 -0.02882 -0.01985 D1 0.00811 0.00806 0.00602 -0.00254 -0.00577 A3 D1 A3 0.14014 D1 -0.00575 0.02083 ITU= 0 1 1 0 Eigenvalues --- 0.04511 0.15292 0.16000 0.47482 0.47688 Eigenvalues --- 0.49518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01903 -0.01903 Iteration 1 RMS(Cart)= 0.00004901 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.91958 -0.00003 -0.00001 -0.00003 -0.00005 1.91953 R2 1.91959 -0.00003 -0.00001 -0.00003 -0.00005 1.91954 R3 1.91963 -0.00004 -0.00002 -0.00007 -0.00009 1.91954 A1 1.85803 0.00000 0.00003 -0.00006 -0.00003 1.85799 A2 1.85801 0.00000 0.00004 -0.00006 -0.00002 1.85799 A3 1.85800 0.00000 0.00004 -0.00006 -0.00002 1.85798 D1 -1.97715 0.00001 -0.00007 0.00013 0.00006 -1.97709 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000073 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-3.430421D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0158 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0158 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0158 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.4572 -DE/DX = 0.0 ! ! A2 A(2,1,4) 106.456 -DE/DX = 0.0 ! ! A3 A(3,1,4) 106.4556 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -113.2823 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.749972 -1.241902 0.816510 2 1 0 -1.363865 -2.181459 0.816494 3 1 0 -1.363847 -0.772112 1.630180 4 1 0 -1.363869 -0.772109 0.002803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015798 0.000000 3 H 1.015802 1.627373 0.000000 4 H 1.015824 1.627379 1.627377 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): 296.3686817 296.3668402 189.3460011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.27848 -0.84730 -0.45631 -0.45631 -0.25848 Alpha virt. eigenvalues -- 0.03900 0.11712 0.11712 0.34475 0.34476 Alpha virt. eigenvalues -- 0.47417 0.59907 0.71879 0.71880 0.89522 Alpha virt. eigenvalues -- 1.11234 1.11235 1.52789 1.55329 1.63851 Alpha virt. eigenvalues -- 1.63851 1.86031 1.86032 2.11586 2.38229 Alpha virt. eigenvalues -- 2.38230 2.53341 2.64550 2.64550 2.78594 Alpha virt. eigenvalues -- 3.04666 3.04667 3.94267 4.71844 4.71850 Alpha virt. eigenvalues -- 35.60330 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.449367 0.372637 0.372637 0.372633 2 H 0.372637 0.515696 -0.038713 -0.038714 3 H 0.372637 -0.038713 0.515699 -0.038715 4 H 0.372633 -0.038714 -0.038715 0.515708 Mulliken atomic charges: 1 1 N -0.567274 2 H 0.189093 3 H 0.189092 4 H 0.189088 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): = 204.8290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7157 Y= 0.0000 Z= 0.0000 Tot= 1.7157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5044 YY= -6.2028 ZZ= -6.2029 XY= -2.1307 XZ= 1.4010 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5344 YY= 2.7672 ZZ= 2.7671 XY= -2.1307 XZ= 1.4010 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.7648 YYY= 22.3026 ZZZ= -15.1941 XYY= 13.5877 XXY= 18.0130 XXZ= -11.8431 XZZ= 12.0856 YZZ= 8.5106 YYZ= -5.0647 XYZ= -1.7399 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -191.8311 YYYY= -63.4613 ZZZZ= -34.8831 XXXY= -72.9799 XXXZ= 47.9822 YYYX= -43.0629 YYYZ= 18.2104 ZZZX= 27.7359 ZZZY= 20.8466 XXYY= -44.9884 XXZZ= -32.2885 YYZZ= -19.0640 XXYZ= 14.7080 YYXZ= 11.0947 ZZXY= -15.9975 N-N= 1.191529946280D+01 E-N=-1.561020705015D+02 KE= 5.639478080319D+01 1|1|UNPC-CHWS-265|FOpt|RB3LYP|6-311G(d,p)|H3N1|AJG110|20-Feb-2013|0||# opt b3lyp/6-311g(d,p) nosymm geom=connectivity||NH3_Optimisation||0,1 |N,-1.7499716225,-1.2419016143,0.816509625|H,-1.3638649862,-2.18145875 99,0.8164942706|H,-1.3638469759,-0.7721117101,1.6301798895|H,-1.363869 4454,-0.7721085258,0.0028031449||Version=EM64W-G09RevC.01|HF=-56.57603 53|RMSD=7.326e-009|RMSF=1.855e-005|Dipole=0.6750129,0.000003,-0.000015 8|Quadrupole=-4.1146601,2.0573609,2.0572992,-1.5841529,1.0416011,0.000 0498|PG=C01 [X(H3N1)]||@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 20 18:32:04 2013.