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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 19-Jan-2013 ****************************************** %chk=H:\Documents\3rdyearlab\NH3 Optimisation.chk -------------------------------------------- # opt hf/6-31g(d,p) geom=connectivity nosymm -------------------------------------------- 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=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=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 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 -6.53249 6.79774 1.44621 H -6.19917 5.85493 1.44621 H -6.19915 7.26914 2.26271 H -6.19915 7.26914 0.62972 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-07 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 -6.532488 6.797742 1.446214 2 1 0 -6.199166 5.854929 1.446214 3 1 0 -6.199149 7.269142 2.262711 4 1 0 -6.199149 7.269142 0.629718 --------------------------------------------------------------------- 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): 311.9520833 311.9518750 188.0456673 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 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 12.0848820134 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= 205 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= 205 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=949573. SCF Done: E(RHF) = -56.1953252443 A.U. after 10 cycles Convg = 0.2676D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53152 -1.13572 -0.62835 -0.62835 -0.41238 Alpha virt. eigenvalues -- 0.22555 0.32665 0.32665 0.89941 0.89941 Alpha virt. eigenvalues -- 0.96464 1.14188 1.16739 1.16739 1.33362 Alpha virt. eigenvalues -- 1.70368 1.70368 2.20039 2.38835 2.53385 Alpha virt. eigenvalues -- 2.53385 2.75707 2.75707 3.05373 3.34958 Alpha virt. eigenvalues -- 3.34958 3.65077 3.82868 3.82868 4.34971 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.721331 0.360096 0.360096 0.360096 2 H 0.360096 0.428725 -0.028014 -0.028014 3 H 0.360096 -0.028014 0.428725 -0.028014 4 H 0.360096 -0.028014 -0.028014 0.428725 Mulliken atomic charges: 1 1 N -0.801620 2 H 0.267207 3 H 0.267207 4 H 0.267207 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): = 3244.6865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7187 Y= 0.0000 Z= 0.0000 Tot= 1.7187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0059 YY= -5.9378 ZZ= -5.9375 XY= 11.6836 XZ= 2.4856 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7121 YY= 8.3559 ZZ= 8.3562 XY= 11.6836 XZ= 2.4856 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 386.5558 YYY= -122.0226 ZZZ= -25.7608 XYY= 118.4797 XXY= -210.7712 XXZ= -44.8411 XZZ= 42.6514 YZZ= -39.4274 YYZ= -8.5874 XYZ= 16.8970 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4087.7111 YYYY= -1680.6965 ZZZZ= -83.5613 XXXY= 2627.7162 XXXZ= 559.0426 YYYX= 1342.0944 YYYZ= -176.4709 ZZZX= 174.6514 ZZZY= -171.0613 XXYY= -1692.7630 XXZZ= -324.8357 YYZZ= -277.1012 XXYZ= -304.8204 YYXZ= 171.3471 ZZXY= 284.2348 N-N= 1.208488201341D+01 E-N=-1.559868843391D+02 KE= 5.609910351620D+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 -0.005465676 -0.000000020 -0.000000007 2 1 0.001821895 0.001940028 0.000000000 3 1 0.001821892 -0.000970002 -0.001680184 4 1 0.001821890 -0.000970005 0.001680191 ------------------------------------------------------------------- Cartesian Forces: Max 0.005465676 RMS 0.002064039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003367505 RMS 0.001982544 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=-3.39819871D-04 EMin= 5.63503344D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01836457 RMS(Int)= 0.00075308 Iteration 2 RMS(Cart)= 0.00041278 RMS(Int)= 0.00061293 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00061293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 -0.00122 0.00000 -0.00256 -0.00256 1.88717 R2 1.88973 -0.00122 0.00000 -0.00256 -0.00256 1.88717 R3 1.88973 -0.00122 0.00000 -0.00256 -0.00256 1.88717 A1 1.91063 -0.00034 0.00000 -0.02305 -0.02416 1.88647 A2 1.91063 -0.00241 0.00000 -0.02546 -0.02595 1.88468 A3 1.91063 -0.00241 0.00000 -0.02546 -0.02595 1.88468 D1 -2.09439 0.00337 0.00000 0.05940 0.05846 -2.03594 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.001983 0.000300 NO Maximum Displacement 0.032200 0.001800 NO RMS Displacement 0.018563 0.001200 NO Predicted change in Energy=-1.626952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.549527 6.797599 1.446462 2 1 0 -6.193519 5.864567 1.445781 3 1 0 -6.193502 7.264698 2.254147 4 1 0 -6.193404 7.264090 0.638468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.998645 0.000000 3 H 0.998645 1.616733 0.000000 4 H 0.998645 1.615680 1.615680 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): 310.0323314 309.5978996 192.0138916 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 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 12.1101624747 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= 205 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= 205 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=949573. SCF Done: E(RHF) = -56.1955244951 A.U. after 9 cycles Convg = 0.7131D-09 -V/T = 2.0014 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 -0.003068548 0.000084566 -0.000146435 2 1 0.001044712 -0.001386185 0.000137425 3 1 0.001044742 0.000574067 0.001269191 4 1 0.000979095 0.000727551 -0.001260181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003068548 RMS 0.001244464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001708609 RMS 0.001148902 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= -1.99D-04 DEPred=-1.63D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 7.33D-02 DXNew= 5.0454D-01 2.1979D-01 Trust test= 1.22D+00 RLast= 7.33D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50155 R2 0.02467 0.50155 R3 0.02508 0.02508 0.50238 A1 -0.01231 -0.01231 -0.01230 0.11777 A2 0.00609 0.00609 0.00638 -0.04468 0.12566 A3 0.00609 0.00609 0.00638 -0.04468 -0.03434 D1 -0.02496 -0.02496 -0.02535 0.00560 -0.01206 A3 D1 A3 0.12566 D1 -0.01206 0.03457 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04244 0.15547 0.16000 0.47688 0.47688 Eigenvalues --- 0.55484 RFO step: Lambda=-2.98944671D-05 EMin= 4.24424725D-02 Quartic linear search produced a step of 0.15784. Iteration 1 RMS(Cart)= 0.00478163 RMS(Int)= 0.00015216 Iteration 2 RMS(Cart)= 0.00004307 RMS(Int)= 0.00014477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88717 0.00167 -0.00040 0.00421 0.00380 1.89097 R2 1.88717 0.00167 -0.00040 0.00421 0.00380 1.89097 R3 1.88717 0.00171 -0.00040 0.00431 0.00390 1.89107 A1 1.88647 -0.00024 -0.00381 -0.00465 -0.00873 1.87774 A2 1.88468 -0.00036 -0.00410 -0.00306 -0.00727 1.87741 A3 1.88468 -0.00036 -0.00410 -0.00306 -0.00727 1.87741 D1 -2.03594 0.00066 0.00923 0.00869 0.01769 -2.01825 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.010727 0.001800 NO RMS Displacement 0.004794 0.001200 NO Predicted change in Energy=-1.987592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.555204 6.797707 1.446276 2 1 0 -6.191599 5.865447 1.446142 3 1 0 -6.191582 7.263945 2.253566 4 1 0 -6.191568 7.263855 0.638874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614847 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): 307.6874953 307.6242106 192.3202927 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 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 12.0883633352 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=949573. SCF Done: E(RHF) = -56.1955445442 A.U. after 8 cycles Convg = 0.3420D-08 -V/T = 2.0016 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 -0.000156803 0.000039168 -0.000067819 2 1 0.000062455 -0.000189932 0.000024915 3 1 0.000062454 0.000073382 0.000176943 4 1 0.000031895 0.000077382 -0.000134040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189932 RMS 0.000106803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000199640 RMS 0.000124213 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= -2.00D-05 DEPred=-1.99D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9658D-02 Trust test= 1.01D+00 RLast= 2.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48766 R2 0.01077 0.48766 R3 0.01220 0.01220 0.49065 A1 -0.00439 -0.00439 -0.00439 0.11469 A2 0.00907 0.00907 0.00873 -0.04774 0.12520 A3 0.00907 0.00908 0.00873 -0.04774 -0.03480 D1 -0.02161 -0.02161 -0.02074 0.00803 -0.01502 A3 D1 A3 0.12520 D1 -0.01502 0.04370 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04632 0.15635 0.16000 0.47688 0.47688 Eigenvalues --- 0.51588 RFO step: Lambda=-1.57008042D-07 EMin= 4.63216849D-02 Quartic linear search produced a step of 0.04055. Iteration 1 RMS(Cart)= 0.00026145 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89097 0.00020 0.00015 0.00023 0.00039 1.89136 R2 1.89097 0.00020 0.00015 0.00023 0.00039 1.89136 R3 1.89107 0.00016 0.00016 0.00013 0.00029 1.89136 A1 1.87774 -0.00002 -0.00035 0.00019 -0.00017 1.87757 A2 1.87741 0.00004 -0.00029 0.00047 0.00018 1.87759 A3 1.87741 0.00004 -0.00029 0.00047 0.00018 1.87759 D1 -2.01825 -0.00001 0.00072 -0.00069 0.00002 -2.01823 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.088496D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0007 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0007 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0007 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 107.5868 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.5676 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.5676 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -115.6371 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.555204 6.797707 1.446276 2 1 0 -6.191599 5.865447 1.446142 3 1 0 -6.191582 7.263945 2.253566 4 1 0 -6.191568 7.263855 0.638874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614847 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): 307.6874953 307.6242106 192.3202927 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53375 -1.13962 -0.62600 -0.62593 -0.41835 Alpha virt. eigenvalues -- 0.22434 0.32588 0.32589 0.89443 0.89450 Alpha virt. eigenvalues -- 0.96319 1.15937 1.16517 1.16520 1.34551 Alpha virt. eigenvalues -- 1.69630 1.69638 2.16847 2.40032 2.55625 Alpha virt. eigenvalues -- 2.55635 2.72640 2.72658 3.10200 3.33759 Alpha virt. eigenvalues -- 3.33766 3.63844 3.83422 3.83423 4.33650 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.717969 0.358078 0.358078 0.358070 2 H 0.358078 0.435673 -0.028904 -0.028922 3 H 0.358078 -0.028904 0.435673 -0.028922 4 H 0.358070 -0.028922 -0.028922 0.435726 Mulliken atomic charges: 1 1 N -0.792196 2 H 0.264074 3 H 0.264074 4 H 0.264048 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): = 3252.1572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8385 Y= 0.0001 Z= -0.0002 Tot= 1.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5243 YY= -6.0263 ZZ= -6.0283 XY= 12.4974 XZ= 2.6600 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6647 YY= 8.8334 ZZ= 8.8313 XY= 12.4974 XZ= 2.6600 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 401.4663 YYY= -123.7840 ZZZ= -26.1545 XYY= 124.7192 XXY= -221.0889 XXZ= -47.0447 XZZ= 43.6198 YZZ= -40.0993 YYZ= -8.7181 XYZ= 18.0790 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4222.1763 YYYY= -1704.0327 ZZZZ= -84.7961 XXXY= 2729.0431 XXXZ= 580.6594 YYYX= 1393.7886 YYYZ= -179.0221 ZZZX= 178.1263 ZZZY= -173.9771 XXYY= -1768.3254 XXZZ= -333.5070 YYZZ= -282.2594 XXYZ= -319.7772 YYXZ= 180.3896 ZZXY= 291.1699 N-N= 1.208836333522D+01 E-N=-1.559889584722D+02 KE= 5.610845438441D+01 1|1|UNPC-CHWS-LAP74|FOpt|RHF|6-31G(d,p)|H3N1|JA2010|19-Jan-2013|0||# o pt hf/6-31g(d,p) geom=connectivity nosymm||NH3 Optimisation||0,1|N,-6. 5552038311,6.7977065864,1.4462755771|H,-6.191598624,5.8654468117,1.446 1421651|H,-6.1915815487,7.2639453806,2.2535656642|H,-6.1915677062,7.26 38554713,0.6388743836||Version=EM64W-G09RevC.01|HF=-56.1955445|RMSD=3. 420e-009|RMSF=1.068e-004|Dipole=0.7233361,0.0000313,-0.0000695|Quadrup ole=-13.1332562,6.567395,6.5658611,9.2915305,1.9776764,-0.0005032|PG=C 01 [X(H3N1)]||@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVEYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 19 15:09:34 2013.