Entering Link 1 = C:\G09W\l1.exe PID= 3016. 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 18-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\rb610\3rd Year Lab\NH3 optimisation_ 631G.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 Optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.67093 -0.46326 0. H 1.00427 0.00814 -0.8165 H 1.00425 -1.40607 0. H 1.00427 0.00814 0.8165 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) 109.4713 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 0.670927 -0.463259 0.000000 2 1 0 1.004266 0.008141 -0.816497 3 1 0 1.004248 -1.406072 0.000000 4 1 0 1.004266 0.008141 0.816497 --------------------------------------------------------------------- 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 311.9518782 188.0456671 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 12.0848820083 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) = -56.5566413618 A.U. after 10 cycles Convg = 0.5201D-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 atomic charges: 1 1 N -0.732468 2 H 0.244156 3 H 0.244156 4 H 0.244156 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): = 52.7963 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= -6.2724 YY= -5.9781 ZZ= -5.9781 XY= -0.7619 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1962 YY= 0.0981 ZZ= 0.0981 XY= -0.7619 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.9800 YYY= 7.4790 ZZZ= 0.0000 XYY= -3.4876 XXY= 2.9058 XXZ= 0.0000 XZZ= -3.8405 YZZ= 3.5987 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.2055 YYYY= -15.4812 ZZZZ= -9.3201 XXXY= 7.4029 XXXZ= 0.0000 YYYX= 4.2581 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.9294 XXZZ= -5.5833 YYZZ= -5.1580 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.6950 N-N= 1.208488200827D+01 E-N=-1.560985960745D+02 KE= 5.610338526920D+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 -0.019935908 -0.000003060 0.000000000 2 1 0.006645253 0.005071831 -0.008782660 3 1 0.006645401 -0.010140602 0.000000000 4 1 0.006645253 0.005071831 0.008782660 ------------------------------------------------------------------- Cartesian Forces: Max 0.019935908 RMS 0.008358975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011777116 RMS 0.008021018 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=-1.35395742D-03 EMin= 5.63503349D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02019125 RMS(Int)= 0.00124289 Iteration 2 RMS(Cart)= 0.00078137 RMS(Int)= 0.00088263 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00088263 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 0.02462 0.02462 1.91435 R3 1.88973 0.01178 0.00000 0.02463 0.02463 1.91435 A1 1.91063 -0.00042 0.00000 -0.02749 -0.02910 1.88154 A2 1.91063 -0.00294 0.00000 -0.03065 -0.03135 1.87928 A3 1.91063 -0.00293 0.00000 -0.03064 -0.03134 1.87930 D1 -2.09439 0.00411 0.00000 0.07120 0.06982 -2.02457 Item Value Threshold Converged? Maximum Force 0.011777 0.000450 NO RMS Force 0.008021 0.000300 NO Maximum Displacement 0.046120 0.001800 NO RMS Displacement 0.020270 0.001200 NO Predicted change in Energy=-6.693370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.646521 -0.463443 -0.000314 2 1 0 1.012360 0.009641 -0.817986 3 1 0 1.012342 -1.408114 0.000551 4 1 0 1.012484 0.008868 0.817749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013032 0.000000 3 H 1.013030 1.637080 0.000000 4 H 1.013032 1.635735 1.635741 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): 300.7465475 300.2196020 187.3125562 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 11.9400386244 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) = -56.5575569759 A.U. after 9 cycles Convg = 0.6995D-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 -0.007627023 0.000086719 0.000155665 2 1 0.002565571 0.000431167 -0.001047064 3 1 0.002569285 -0.001119918 -0.000150542 4 1 0.002492167 0.000602032 0.001041941 ------------------------------------------------------------------- Cartesian Forces: Max 0.007627023 RMS 0.002607756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002731173 RMS 0.001994198 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 SS= 1.41D+00 RLast= 9.75D-02 DXNew= 5.0454D-01 2.9250D-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 0.00939 0.48629 R3 0.00881 0.00883 0.48514 A1 0.04171 0.04171 0.04171 0.14418 A2 0.03279 0.03279 0.03285 -0.01724 0.14256 A3 0.03280 0.03279 0.03285 -0.01723 -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 0.15173 0.16000 0.47687 0.47688 Eigenvalues --- 0.51128 RFO step: Lambda=-1.99545416D-04 EMin= 3.86317615D-02 Quartic linear search produced a step of 0.56058. Iteration 1 RMS(Cart)= 0.02406836 RMS(Int)= 0.00194521 Iteration 2 RMS(Cart)= 0.00095166 RMS(Int)= 0.00166095 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00166095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91435 0.00197 0.01380 -0.00349 0.01031 1.92466 R2 1.91435 0.00197 0.01380 -0.00350 0.01030 1.92465 R3 1.91435 0.00202 0.01380 -0.00333 0.01047 1.92483 A1 1.88154 -0.00057 -0.01631 -0.02076 -0.04013 1.84141 A2 1.87928 -0.00202 -0.01757 -0.01962 -0.03831 1.84097 A3 1.87930 -0.00202 -0.01757 -0.01962 -0.03830 1.84099 D1 -2.02457 0.00273 0.03914 0.04424 0.08064 -1.94393 Item Value Threshold Converged? Maximum Force 0.002731 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.050322 0.001800 NO RMS Displacement 0.024390 0.001200 NO Predicted change in Energy=-2.157778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.619892 -0.463314 -0.000088 2 1 0 1.021278 0.004875 -0.810647 3 1 0 1.021260 -1.399375 0.000092 4 1 0 1.021276 0.004766 0.810643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018488 0.000000 3 H 1.018483 1.621486 0.000000 4 H 1.018574 1.621290 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): 292.9600048 292.8887280 190.7543538 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 11.8898483522 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) = -56.5577650521 A.U. after 9 cycles Convg = 0.7624D-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 0.000983553 0.000048413 0.000084886 2 1 -0.000316387 -0.000040128 0.000014713 3 1 -0.000308888 0.000033223 -0.000027502 4 1 -0.000358278 -0.000041509 -0.000072097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983553 RMS 0.000330581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000361336 RMS 0.000261558 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 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.1990D-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 0.48893 R2 0.01207 0.48897 R3 0.01198 0.01199 0.48880 A1 0.05829 0.05828 0.05844 0.13381 A2 0.03657 0.03656 0.03644 -0.02925 0.13651 A3 0.03658 0.03657 0.03644 -0.02924 -0.02349 D1 0.02452 0.02451 0.02493 0.00859 -0.00450 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 --- 0.52063 RFO step: Lambda=-1.16248425D-07 EMin= 4.27680751D-02 Quartic linear search produced a step of -0.10980. Iteration 1 RMS(Cart)= 0.00280569 RMS(Int)= 0.00011113 Iteration 2 RMS(Cart)= 0.00001121 RMS(Int)= 0.00011046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011046 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 1.92465 -0.00015 -0.00113 0.00016 -0.00097 1.92368 R3 1.92483 -0.00022 -0.00115 0.00005 -0.00110 1.92373 A1 1.84141 0.00005 0.00441 -0.00048 0.00413 1.84553 A2 1.84097 0.00036 0.00421 0.00039 0.00468 1.84565 A3 1.84099 0.00036 0.00421 0.00039 0.00467 1.84566 D1 -1.94393 -0.00035 -0.00885 0.00022 -0.00845 -1.95238 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000262 0.000300 YES Maximum Displacement 0.005603 0.001800 NO RMS Displacement 0.002804 0.001200 NO Predicted change in Energy=-3.844719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.622857 -0.463259 0.000005 2 1 0 1.020305 0.005298 -0.811633 3 1 0 1.020287 -1.400439 -0.000033 4 1 0 1.020257 0.005352 0.811660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017972 0.000000 3 H 1.017967 1.623203 0.000000 4 H 1.017992 1.623293 1.623297 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): 293.7476897 293.7133655 190.3064827 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 11.8944654481 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) = -56.5577685597 A.U. after 7 cycles Convg = 0.8710D-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 0.000007082 0.000000899 0.000004137 2 1 -0.000004031 0.000006515 0.000008039 3 1 0.000003004 0.000004442 0.000009228 4 1 -0.000006055 -0.000011856 -0.000021404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021404 RMS 0.000008854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024200 RMS 0.000011729 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= -3.51D-06 DEPred=-3.84D-06 R= 9.12D-01 SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.3801D-01 3.4892D-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 0.01266 0.48956 R3 0.01207 0.01209 0.48801 A1 0.04833 0.04831 0.04837 0.12603 A2 0.03254 0.03254 0.03338 -0.03185 0.13752 A3 0.03255 0.03254 0.03338 -0.03185 -0.02248 D1 0.01774 0.01773 0.01707 0.00409 -0.00783 A3 D1 A3 0.13752 D1 -0.00782 0.02811 ITU= 1 1 1 0 Eigenvalues --- 0.04617 0.15341 0.16000 0.47661 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: 0.99707 0.00293 Iteration 1 RMS(Cart)= 0.00005286 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 (DIIS) (GDIIS) (Total) R1 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 R2 1.92368 0.00000 0.00000 -0.00001 -0.00001 1.92367 R3 1.92373 -0.00002 0.00000 -0.00005 -0.00005 1.92368 A1 1.84553 0.00001 -0.00001 0.00008 0.00007 1.84561 A2 1.84565 -0.00001 -0.00001 -0.00005 -0.00006 1.84559 A3 1.84566 -0.00001 -0.00001 -0.00005 -0.00006 1.84560 D1 -1.95238 0.00000 0.00002 -0.00006 -0.00003 -1.95241 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.629727D-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) 105.7413 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7479 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7486 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.622857 -0.463259 0.000005 2 1 0 1.020305 0.005298 -0.811633 3 1 0 1.020287 -1.400439 -0.000033 4 1 0 1.020257 0.005352 0.811660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017972 0.000000 3 H 1.017967 1.623203 0.000000 4 H 1.017992 1.623293 1.623297 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): 293.7476897 293.7133655 190.3064827 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42892 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337975 0.337976 0.337975 2 H 0.337975 0.487754 -0.032373 -0.032366 3 H 0.337976 -0.032373 0.487751 -0.032365 4 H 0.337975 -0.032366 -0.032365 0.487743 Mulliken atomic charges: 1 1 N -0.717035 2 H 0.239010 3 H 0.239012 4 H 0.239014 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): = 51.5293 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= -5.9822 YY= -6.1591 ZZ= -6.1590 XY= -0.8554 XZ= -0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1179 YY= -0.0590 ZZ= -0.0589 XY= -0.8554 XZ= -0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7543 YYY= 7.7909 ZZZ= 0.0000 XYY= -3.3249 XXY= 2.7712 XXZ= -0.0002 XZZ= -3.7210 YZZ= 3.6221 YYZ= -0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.7245 YYYY= -16.2222 ZZZZ= -9.7162 XXXY= 6.8350 XXXZ= -0.0003 YYYX= 4.1058 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.6884 XXZZ= -5.4045 YYZZ= -5.2729 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 2.6059 N-N= 1.189446544812D+01 E-N=-1.556684609491D+02 KE= 5.604582096338D+01 1|1|UNPC-CHWS-LAP65|FOpt|RB3LYP|6-31G(d,p)|H3N1|RB610|18-Jan-2013|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3 Optimisation||0,1| N,0.622856754,-0.4632589877,0.0000054208|H,1.020305198,0.0052976327,-0 .8116325531|H,1.0202867785,-1.4004385153,-0.000033206|H,1.0202574395,0 .0053520204,0.8116603383||Version=EM64W-G09RevC.01|HF=-56.5577686|RMSD =8.710e-010|RMSF=8.854e-006|Dipole=0.7264298,-0.0000059,0.|Quadrupole= 0.0876655,-0.0438911,-0.0437744,-0.6359691,-0.0000726,0.0001332|PG=C01 [X(H3N1)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 20:19:04 2013.