Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2956. 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 10-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\6. nh3\msm1 1 - NH3 1st optimisation.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -2.87667 0.24804 -0.21993 H -2.54333 0.71944 -1.03643 H -2.54333 0.71944 0.59657 H -2.54335 -0.69477 -0.21993 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) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 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 -2.876668 0.248041 -0.219930 2 1 0 -2.543329 0.719441 -1.036427 3 1 0 -2.543329 0.719441 0.596567 4 1 0 -2.543346 -0.694772 -0.219930 --------------------------------------------------------------------- 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): 311.9520764 311.9518750 188.0456671 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 12.0848819712 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=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) = -56.5566413622 A.U. after 10 cycles NFock= 10 Conv=0.51D-09 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677944 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken charges: 1 1 N -0.732468 2 H 0.244156 3 H 0.244156 4 H 0.244156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 311.8339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6447 Y= 0.0000 Z= 0.0000 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9419 YY= -5.9781 ZZ= -5.9781 XY= 0.4080 XZ= -0.3617 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9758 YY= 3.9879 ZZ= 3.9879 XY= 0.4080 XZ= -0.3617 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 112.8733 YYY= -5.2777 ZZZ= 3.9443 XYY= 17.4687 XXY= -4.4506 XXZ= 3.9460 XZZ= 17.4470 YZZ= -0.6536 YYZ= 1.3148 XYZ= -0.0897 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -573.8162 YYYY= -12.3496 ZZZZ= -11.0550 XXXY= 27.9983 XXXZ= -24.8242 YYYX= 14.9746 YYYZ= 1.1607 ZZZX= -11.4764 ZZZY= 0.4312 XXYY= -54.6754 XXZZ= -54.4393 YYZZ= -3.3523 XXYZ= 0.9788 YYXZ= -3.8419 ZZXY= 2.3016 N-N= 1.208488197122D+01 E-N=-1.560985959915D+02 KE= 5.610338525686D+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 -0.019935905 -0.000003060 0.000000000 2 1 0.006645252 0.005071830 -0.008782658 3 1 0.006645252 0.005071830 0.008782658 4 1 0.006645400 -0.010140600 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019935905 RMS 0.008358974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011777114 RMS 0.008020918 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=-1.35394333D-03 EMin= 5.63503643D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02019078 RMS(Int)= 0.00124276 Iteration 2 RMS(Cart)= 0.00078133 RMS(Int)= 0.00088248 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00088248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01178 0.00000 0.02463 0.02463 1.91435 R2 1.88973 0.01178 0.00000 0.02463 0.02463 1.91435 R3 1.88973 0.01178 0.00000 0.02462 0.02462 1.91435 A1 1.91063 -0.00042 0.00000 -0.02750 -0.02911 1.88152 A2 1.91063 -0.00293 0.00000 -0.03064 -0.03134 1.87930 A3 1.91063 -0.00293 0.00000 -0.03064 -0.03134 1.87930 D1 2.09440 -0.00411 0.00000 -0.07121 -0.06983 2.02456 Item Value Threshold Converged? Maximum Force 0.011777 0.000450 NO RMS Force 0.008021 0.000300 NO Maximum Displacement 0.046119 0.001800 NO RMS Displacement 0.020269 0.001200 NO Predicted change in Energy=-6.693317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.901073 0.248401 -0.219930 2 1 0 -2.535235 0.719986 -1.038467 3 1 0 -2.535235 0.719986 0.598607 4 1 0 -2.535129 -0.696222 -0.219930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013032 0.000000 3 H 1.013032 1.637074 0.000000 4 H 1.013030 1.635741 1.635741 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 300.7448362 300.2214350 187.3124772 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 11.9400384020 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\msm11\Desktop\msm11 - 3rd year lab - inorganic\6. nh3\msm11 - NH3 1st optimisation.chk" B after Tr= -0.027737 -0.000318 0.000000 Rot= 1.000000 0.000000 0.000000 0.000069 Ang= 0.01 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) = -56.5575569686 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0090 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 -0.007627085 -0.000182970 0.000000000 2 1 0.002565601 0.000691926 -0.000896452 3 1 0.002565601 0.000691926 0.000896452 4 1 0.002495882 -0.001200883 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007627085 RMS 0.002607790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002731325 RMS 0.001994144 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= -9.16D-04 DEPred=-6.69D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 5.0454D-01 2.9251D-01 Trust test= 1.37D+00 RLast= 9.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48625 R2 0.00937 0.48625 R3 0.00884 0.00884 0.48519 A1 0.04172 0.04172 0.04170 0.14416 A2 0.03280 0.03280 0.03284 -0.01724 0.14257 A3 0.03280 0.03280 0.03284 -0.01724 -0.01743 D1 -0.00932 -0.00932 -0.00924 -0.00269 -0.00119 A3 D1 A3 0.14257 D1 -0.00119 0.01208 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03863 0.15174 0.16000 0.47687 0.47688 Eigenvalues --- 0.51128 RFO step: Lambda=-1.99560417D-04 EMin= 3.86295699D-02 Quartic linear search produced a step of 0.56059. Iteration 1 RMS(Cart)= 0.02406896 RMS(Int)= 0.00194519 Iteration 2 RMS(Cart)= 0.00095174 RMS(Int)= 0.00166085 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00166085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91435 0.00197 0.01381 -0.00349 0.01031 1.92466 R2 1.91435 0.00197 0.01381 -0.00349 0.01031 1.92466 R3 1.91435 0.00202 0.01380 -0.00334 0.01047 1.92481 A1 1.88152 -0.00057 -0.01632 -0.02076 -0.04014 1.84139 A2 1.87930 -0.00202 -0.01757 -0.01963 -0.03830 1.84099 A3 1.87930 -0.00202 -0.01757 -0.01963 -0.03830 1.84099 D1 2.02456 -0.00273 -0.03915 -0.04425 -0.08065 1.94391 Item Value Threshold Converged? Maximum Force 0.002731 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.050323 0.001800 NO RMS Displacement 0.024390 0.001200 NO Predicted change in Energy=-2.157862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.927703 0.248138 -0.219930 2 1 0 -2.526316 0.716015 -1.030670 3 1 0 -2.526316 0.716015 0.590809 4 1 0 -2.526337 -0.688017 -0.219930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018489 0.000000 3 H 1.018489 1.621479 0.000000 4 H 1.018568 1.621297 1.621297 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): 292.9579934 292.8905332 190.7543556 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 11.8898470918 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\msm11\Desktop\msm11 - 3rd year lab - inorganic\6. nh3\msm11 - NH3 1st optimisation.chk" B after Tr= -0.030140 0.000307 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000057 Ang= -0.01 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) = -56.5577650513 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 0.000983680 -0.000098586 0.000000000 2 1 -0.000316425 0.000007447 0.000042247 3 1 -0.000316425 0.000007447 -0.000042247 4 1 -0.000350830 0.000083692 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983680 RMS 0.000330576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360449 RMS 0.000261432 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= -2.08D-04 DEPred=-2.16D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.1992D-01 Trust test= 9.64D-01 RLast= 1.07D-01 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48894 R2 0.01205 0.48894 R3 0.01200 0.01200 0.48884 A1 0.05829 0.05829 0.05842 0.13379 A2 0.03658 0.03658 0.03644 -0.02924 0.13652 A3 0.03658 0.03658 0.03644 -0.02924 -0.02348 D1 -0.02452 -0.02452 -0.02492 -0.00859 0.00449 A3 D1 A3 0.13652 D1 0.00449 0.02869 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04277 0.15076 0.16000 0.47688 0.47689 Eigenvalues --- 0.52064 RFO step: Lambda=-1.14966589D-07 EMin= 4.27678510D-02 Quartic linear search produced a step of -0.10980. Iteration 1 RMS(Cart)= 0.00280569 RMS(Int)= 0.00011114 Iteration 2 RMS(Cart)= 0.00001121 RMS(Int)= 0.00011047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92466 -0.00015 -0.00113 0.00016 -0.00098 1.92369 R2 1.92466 -0.00015 -0.00113 0.00016 -0.00098 1.92369 R3 1.92481 -0.00022 -0.00115 0.00005 -0.00110 1.92372 A1 1.84139 0.00005 0.00441 -0.00048 0.00413 1.84552 A2 1.84099 0.00036 0.00421 0.00039 0.00467 1.84566 A3 1.84099 0.00036 0.00421 0.00039 0.00467 1.84566 D1 1.94391 0.00035 0.00886 -0.00022 0.00846 1.95237 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000261 0.000300 YES Maximum Displacement 0.005604 0.001800 NO RMS Displacement 0.002804 0.001200 NO Predicted change in Energy=-3.844892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.924738 0.248031 -0.219930 2 1 0 -2.527289 0.716655 -1.031530 3 1 0 -2.527289 0.716655 0.591669 4 1 0 -2.527355 -0.689190 -0.219930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017972 0.000000 3 H 1.017972 1.623199 0.000000 4 H 1.017987 1.623297 1.623297 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 293.7488646 293.7121862 190.3064931 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 11.8944655449 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\msm11\Desktop\msm11 - 3rd year lab - inorganic\6. nh3\msm11 - NH3 1st optimisation.chk" B after Tr= 0.003384 0.000124 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000023 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) = -56.5577685591 A.U. after 7 cycles NFock= 7 Conv=0.92D-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 0.000007086 -0.000006246 0.000000000 2 1 -0.000004033 -0.000009474 -0.000001205 3 1 -0.000004033 -0.000009474 0.000001205 4 1 0.000000981 0.000025193 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025193 RMS 0.000008850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024184 RMS 0.000011725 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= -3.51D-06 DEPred=-3.84D-06 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.3804D-01 3.4901D-02 Trust test= 9.12D-01 RLast= 1.16D-02 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48952 R2 0.01264 0.48952 R3 0.01209 0.01209 0.48805 A1 0.04833 0.04833 0.04836 0.12602 A2 0.03255 0.03255 0.03338 -0.03186 0.13752 A3 0.03255 0.03255 0.03338 -0.03186 -0.02248 D1 -0.01774 -0.01774 -0.01706 -0.00409 0.00783 A3 D1 A3 0.13752 D1 0.00783 0.02813 ITU= 1 1 1 0 Eigenvalues --- 0.04617 0.15341 0.16000 0.47662 0.47688 Eigenvalues --- 0.52065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99709 0.00291 Iteration 1 RMS(Cart)= 0.00005288 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 R2 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 R3 1.92372 -0.00002 0.00000 -0.00005 -0.00005 1.92367 A1 1.84552 0.00001 -0.00001 0.00008 0.00007 1.84559 A2 1.84566 -0.00001 -0.00001 -0.00005 -0.00006 1.84560 A3 1.84566 -0.00001 -0.00001 -0.00005 -0.00006 1.84560 D1 1.95237 0.00000 -0.00002 0.00006 0.00003 1.95240 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.629937D-09 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) 105.7405 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7486 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7486 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 111.8626 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.924738 0.248031 -0.219930 2 1 0 -2.527289 0.716655 -1.031530 3 1 0 -2.527289 0.716655 0.591669 4 1 0 -2.527355 -0.689190 -0.219930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017972 0.000000 3 H 1.017972 1.623199 0.000000 4 H 1.017987 1.623297 1.623297 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 293.7488646 293.7121862 190.3064931 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41881 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34639 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42893 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337975 0.337975 0.337975 2 H 0.337975 0.487754 -0.032374 -0.032365 3 H 0.337975 -0.032374 0.487754 -0.032365 4 H 0.337975 -0.032365 -0.032365 0.487740 Mulliken charges: 1 1 N -0.717035 2 H 0.239010 3 H 0.239010 4 H 0.239016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 318.9386 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= -19.0827 YY= -6.1588 ZZ= -6.1593 XY= 0.4582 XZ= -0.4061 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6158 YY= 4.3081 ZZ= 4.3077 XY= 0.4582 XZ= -0.4061 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 118.6259 YYY= -5.3518 ZZZ= 4.0638 XYY= 18.2418 XXY= -4.7341 XXZ= 4.1969 XZZ= 18.2187 YZZ= -0.7588 YYZ= 1.3545 XYZ= -0.1008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -602.8375 YYYY= -12.7525 ZZZZ= -11.5037 XXXY= 29.4268 XXXZ= -26.0894 YYYX= 15.3633 YYYZ= 1.1770 ZZZX= -11.9812 ZZZY= 0.5007 XXYY= -57.6900 XXZZ= -57.4418 YYZZ= -3.5341 XXYZ= 1.0412 YYXZ= -4.0119 ZZXY= 2.6733 N-N= 1.189446554494D+01 E-N=-1.556684611535D+02 KE= 5.604582101522D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|H3N1|MSM11|10-Oc t-2013|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity||Title Card Required||0,1|N,-2.9247376017,0.2480314279,-0.21993022|H,-2.5272891076 ,0.7166549931,-1.031529511|H,-2.5272891076,0.7166549931,0.591669071|H, -2.5273553031,-0.689189944,-0.21993022||Version=EM64W-G09RevD.01|HF=-5 6.5577686|RMSD=9.227e-010|RMSF=8.850e-006|Dipole=0.7264299,-0.0000058, 0.|Quadrupole=-6.4056258,3.2029774,3.2026484,0.3406346,-0.30191,0.0000 024|PG=CS [SG(H1N1),X(H2)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 10 16:50:46 2013.