Entering Link 1 = C:\G09W\l1.exe PID= 4148. 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 21-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (P. HUNT)\NH3\NH3_opt_freq_calc. chk ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=grid=ultrafin e ---------------------------------------------------------------------- 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=-5,75=-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=-5,75=-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; --------------------- opt_freq_calc_NH3_mon --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. -0.1 H 0. 0.94281 0.23333 H 0.8165 -0.4714 0.23333 H -0.8165 -0.4714 0.23333 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) 109.4712 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 0.000000 0.000000 -0.100000 2 1 0 0.000000 0.942809 0.233333 3 1 0 0.816497 -0.471405 0.233333 4 1 0 -0.816497 -0.471405 0.233333 --------------------------------------------------------------------- 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): 311.9520285 311.9520253 188.0456780 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 12.0848827052 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1078328. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5566412466 A.U. after 9 cycles Convg = 0.8045D-08 -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 6.677946 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 -0.732469 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): = 25.7940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.6447 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9781 YY= -5.9781 ZZ= -8.8083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9434 YY= 0.9434 ZZ= -1.8868 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8292 ZZZ= 1.4591 XYY= 0.0000 XXY= -0.8292 XXZ= 0.7682 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7682 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3201 YYYY= -9.3201 ZZZZ= -9.3093 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.2765 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1067 XXZZ= -3.2148 YYZZ= -3.2148 XXYZ= -0.2765 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488270521D+01 E-N=-1.560985934797D+02 KE= 5.610338303424D+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 0.000000000 0.000000074 -0.019937818 2 1 0.000000000 0.010145899 0.006645808 3 1 0.008786376 -0.005072986 0.006646005 4 1 -0.008786376 -0.005072986 0.006646005 ------------------------------------------------------------------- Cartesian Forces: Max 0.019937818 RMS 0.008360784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011780941 RMS 0.008023496 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=-1.35430134D-03 EMin= 5.63503316D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02018842 RMS(Int)= 0.00124227 Iteration 2 RMS(Cart)= 0.00078104 RMS(Int)= 0.00088208 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00088208 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 1.91436 R2 1.88973 0.01178 0.00000 0.02463 0.02463 1.91436 R3 1.88973 0.01178 0.00000 0.02463 0.02463 1.91436 A1 1.91063 -0.00042 0.00000 -0.02749 -0.02909 1.88154 A2 1.91063 -0.00293 0.00000 -0.03063 -0.03133 1.87930 A3 1.91063 -0.00293 0.00000 -0.03063 -0.03133 1.87930 D1 -2.09440 0.00411 0.00000 0.07118 0.06981 -2.02459 Item Value Threshold Converged? Maximum Force 0.011781 0.000450 NO RMS Force 0.008023 0.000300 NO Maximum Displacement 0.046111 0.001800 NO RMS Displacement 0.020266 0.001200 NO Predicted change in Energy=-6.695213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000314 0.000182 -0.124401 2 1 0 -0.000551 0.944857 0.241426 3 1 0 0.817994 -0.472906 0.241426 4 1 0 -0.817757 -0.472133 0.241549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013036 0.000000 3 H 1.013036 1.637091 0.000000 4 H 1.013036 1.635753 1.635751 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): 300.7443766 300.2184182 187.3095390 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 11.9399805221 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1078328. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5575570135 A.U. after 9 cycles Convg = 0.2551D-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 -0.000155639 -0.000090218 -0.007627102 2 1 0.000150511 0.001120748 0.002566777 3 1 0.001045739 -0.000429850 0.002566854 4 1 -0.001040611 -0.000600681 0.002493471 ------------------------------------------------------------------- Cartesian Forces: Max 0.007627102 RMS 0.002607686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002731780 RMS 0.001994030 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=-6.70D-04 R= 1.37D+00 SS= 1.41D+00 RLast= 9.75D-02 DXNew= 5.0454D-01 2.9245D-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 0.48628 R2 0.00940 0.48628 R3 0.00884 0.00885 0.48518 A1 0.04171 0.04171 0.04170 0.14419 A2 0.03280 0.03280 0.03285 -0.01722 0.14258 A3 0.03280 0.03280 0.03285 -0.01722 -0.01742 D1 0.00930 0.00930 0.00922 0.00269 0.00119 A3 D1 A3 0.14258 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 --- 0.51134 RFO step: Lambda=-1.99776891D-04 EMin= 3.86346717D-02 Quartic linear search produced a step of 0.56025. Iteration 1 RMS(Cart)= 0.02406840 RMS(Int)= 0.00194475 Iteration 2 RMS(Cart)= 0.00095169 RMS(Int)= 0.00166038 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00166038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91436 0.00197 0.01380 -0.00349 0.01031 1.92467 R2 1.91436 0.00197 0.01380 -0.00349 0.01031 1.92467 R3 1.91436 0.00202 0.01380 -0.00333 0.01047 1.92483 A1 1.88154 -0.00057 -0.01630 -0.02078 -0.04013 1.84141 A2 1.87930 -0.00202 -0.01755 -0.01964 -0.03831 1.84099 A3 1.87930 -0.00202 -0.01755 -0.01964 -0.03831 1.84099 D1 -2.02459 0.00273 0.03911 0.04428 0.08065 -1.94394 Item Value Threshold Converged? Maximum Force 0.002732 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=-2.158106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000088 0.000051 -0.151030 2 1 0 -0.000093 0.936119 0.250344 3 1 0 0.810656 -0.468140 0.250344 4 1 0 -0.810651 -0.468030 0.250342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018492 0.000000 3 H 1.018491 1.621499 0.000000 4 H 1.018576 1.621308 1.621307 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): 292.9580004 292.8872793 190.7510893 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 11.8897875496 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1078328. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577652417 A.U. after 9 cycles Convg = 0.5916D-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 -0.000085038 -0.000048933 0.000981262 2 1 0.000027667 -0.000035114 -0.000313153 3 1 -0.000016364 0.000041435 -0.000313072 4 1 0.000073734 0.000042612 -0.000355037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981262 RMS 0.000329882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000359237 RMS 0.000260926 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= 9.65D-01 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.1991D-01 Trust test= 9.65D-01 RLast= 1.07D-01 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48900 R2 0.01211 0.48900 R3 0.01204 0.01204 0.48887 A1 0.05830 0.05830 0.05844 0.13381 A2 0.03658 0.03658 0.03645 -0.02924 0.13651 A3 0.03658 0.03658 0.03645 -0.02924 -0.02349 D1 0.02451 0.02451 0.02493 0.00859 -0.00448 A3 D1 A3 0.13651 D1 -0.00449 0.02868 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04275 0.15075 0.16000 0.47688 0.47689 Eigenvalues --- 0.52079 RFO step: Lambda=-1.13911323D-07 EMin= 4.27511345D-02 Quartic linear search produced a step of -0.10939. Iteration 1 RMS(Cart)= 0.00279343 RMS(Int)= 0.00011078 Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00011011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92467 -0.00016 -0.00113 0.00015 -0.00098 1.92369 R2 1.92467 -0.00016 -0.00113 0.00015 -0.00098 1.92369 R3 1.92483 -0.00022 -0.00115 0.00005 -0.00110 1.92373 A1 1.84141 0.00005 0.00439 -0.00048 0.00411 1.84552 A2 1.84099 0.00036 0.00419 0.00039 0.00465 1.84565 A3 1.84099 0.00036 0.00419 0.00039 0.00465 1.84565 D1 -1.94394 -0.00035 -0.00882 0.00022 -0.00842 -1.95236 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000261 0.000300 YES Maximum Displacement 0.005581 0.001800 NO RMS Displacement 0.002792 0.001200 NO Predicted change in Energy=-3.814361D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000005 -0.000003 -0.148077 2 1 0 0.000033 0.937177 0.249375 3 1 0 0.811635 -0.468560 0.249375 4 1 0 -0.811663 -0.468614 0.249327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017975 0.000000 3 H 1.017975 1.623204 0.000000 4 H 1.017995 1.623298 1.623298 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): 293.7441819 293.7093914 190.3059096 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 11.8944120963 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=1078328. SCF Done: E(RB3LYP) = -56.5577687215 A.U. after 7 cycles Convg = 0.8718D-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 -0.000004230 -0.000002472 0.000007295 2 1 -0.000009150 -0.000004235 -0.000001760 3 1 -0.000008259 -0.000005792 -0.000001733 4 1 0.000021639 0.000012499 -0.000003802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021639 RMS 0.000008783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024495 RMS 0.000011830 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= -3.48D-06 DEPred=-3.81D-06 R= 9.12D-01 SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.3802D-01 3.4750D-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 0.48956 R2 0.01267 0.48956 R3 0.01209 0.01209 0.48801 A1 0.04830 0.04830 0.04833 0.12602 A2 0.03256 0.03256 0.03339 -0.03182 0.13754 A3 0.03255 0.03256 0.03339 -0.03182 -0.02246 D1 0.01770 0.01770 0.01702 0.00405 -0.00781 A3 D1 A3 0.13754 D1 -0.00781 0.02806 ITU= 1 1 1 0 Eigenvalues --- 0.04616 0.15339 0.16000 0.47661 0.47688 Eigenvalues --- 0.52070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99706 0.00294 Iteration 1 RMS(Cart)= 0.00005271 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 1.92369 R2 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92369 R3 1.92373 -0.00002 0.00000 -0.00005 -0.00005 1.92368 A1 1.84552 0.00001 -0.00001 0.00008 0.00007 1.84559 A2 1.84565 -0.00001 -0.00001 -0.00005 -0.00006 1.84559 A3 1.84565 -0.00001 -0.00001 -0.00005 -0.00006 1.84559 D1 -1.95236 0.00000 0.00002 -0.00005 -0.00003 -1.95239 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=-1.634439D-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) 105.7406 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7479 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7479 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.862 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000005 -0.000003 -0.148077 2 1 0 0.000033 0.937177 0.249375 3 1 0 0.811635 -0.468560 0.249375 4 1 0 -0.811663 -0.468614 0.249327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017975 0.000000 3 H 1.017975 1.623204 0.000000 4 H 1.017995 1.623298 1.623298 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): 293.7441819 293.7093914 190.3059096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84465 -0.45030 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83051 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34638 2.34641 2.79254 2.95066 Alpha virt. eigenvalues -- 2.95070 3.19851 3.42892 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703116 0.337973 0.337973 0.337972 2 H 0.337973 0.487756 -0.032373 -0.032366 3 H 0.337973 -0.032373 0.487756 -0.032366 4 H 0.337972 -0.032366 -0.032366 0.487745 Mulliken atomic charges: 1 1 N -0.717033 2 H 0.239010 3 H 0.239010 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): = 26.3464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1590 YY= -6.1592 ZZ= -8.8291 XY= 0.0002 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8901 YY= 0.8899 ZZ= -1.7800 XY= 0.0002 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= 2.3734 XYY= 0.0000 XXY= -0.7689 XXZ= 1.0272 XZZ= 0.0001 YZZ= 0.0000 YYZ= 1.0271 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7163 YYYY= -9.7163 ZZZZ= -9.9430 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.2894 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.3277 YYZZ= -3.3277 XXYZ= -0.2894 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189441209629D+01 E-N=-1.556683358258D+02 KE= 5.604579889000D+01 1|1|UNPC-CHWS-LAP62|FOpt|RB3LYP|6-31G(d,p)|H3N1|LKB110|21-Jan-2013|0|| # opt freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=grid=ultrafin e||opt_freq_calc_NH3_mon||0,1|N,-0.0000052609,-0.0000031131,-0.1480766 214|H,0.0000329329,0.9371766081,0.2493747568|H,0.8116350458,-0.4685597 451,0.2493747054|H,-0.8116627178,-0.4686137498,0.2493270192||Version=E M64W-G09RevC.01|HF=-56.5577687|RMSD=8.718e-010|RMSF=8.783e-006|Dipole= -0.0000001,0.,0.7264386|Quadrupole=0.6617665,0.6616142,-1.3233807,0.00 01321,0.0000724,0.0000417|PG=C01 [X(H3N1)]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 12:51:56 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (P. HUNT)\NH3\NH3_opt_freq_calc.chk --------------------- opt_freq_calc_NH3_mon --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.0000052609,-0.0000031131,-0.1480766214 H,0,0.0000329329,0.9371766081,0.2493747568 H,0,0.8116350458,-0.4685597451,0.2493747054 H,0,-0.8116627178,-0.4686137498,0.2493270192 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7406 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7479 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7479 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.862 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000005 -0.000003 -0.148077 2 1 0 0.000033 0.937177 0.249375 3 1 0 0.811635 -0.468560 0.249375 4 1 0 -0.811663 -0.468614 0.249327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017975 0.000000 3 H 1.017975 1.623204 0.000000 4 H 1.017995 1.623298 1.623298 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): 293.7441819 293.7093914 190.3059096 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 11.8944120963 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 checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (P. HUNT)\NH3\NH3_opt_freq_calc.chk 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=1078328. SCF Done: E(RB3LYP) = -56.5577687215 A.U. after 1 cycles Convg = 0.2455D-09 -V/T = 2.0091 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=930036. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.14D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.35D-06 4.92D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.34D-14 1.21D-07. Inverted reduced A of dimension 63 with in-core refinement. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84465 -0.45030 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83051 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34638 2.34641 2.79254 2.95066 Alpha virt. eigenvalues -- 2.95070 3.19851 3.42892 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703116 0.337973 0.337973 0.337972 2 H 0.337973 0.487756 -0.032373 -0.032366 3 H 0.337973 -0.032373 0.487756 -0.032366 4 H 0.337972 -0.032366 -0.032366 0.487745 Mulliken atomic charges: 1 1 N -0.717033 2 H 0.239010 3 H 0.239010 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 APT atomic charges: 1 1 N -0.391078 2 H 0.130356 3 H 0.130355 4 H 0.130366 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 26.3464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1590 YY= -6.1592 ZZ= -8.8291 XY= 0.0002 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8901 YY= 0.8899 ZZ= -1.7800 XY= 0.0002 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= 2.3734 XYY= 0.0000 XXY= -0.7689 XXZ= 1.0272 XZZ= 0.0001 YZZ= 0.0000 YYZ= 1.0271 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7163 YYYY= -9.7163 ZZZZ= -9.9430 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.2894 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.3277 YYZZ= -3.3277 XXYZ= -0.2894 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189441209629D+01 E-N=-1.556683358479D+02 KE= 5.604579889971D+01 Exact polarizability: 9.827 0.000 9.826 0.000 0.000 6.067 Approx polarizability: 11.923 0.001 11.922 0.000 0.000 7.116 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.7523 -0.0018 -0.0018 -0.0014 11.3367 16.0975 Low frequencies --- 1089.3546 1693.9209 1693.9586 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 1089.3546 1693.9209 1693.9586 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7996 IR Inten -- 145.4356 13.5601 13.5552 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.03 0.06 0.00 -0.06 -0.03 0.00 2 1 0.00 0.21 -0.53 0.35 0.13 -0.23 0.67 -0.07 0.12 3 1 0.18 -0.11 -0.53 -0.31 -0.29 0.22 0.25 0.59 0.14 4 1 -0.18 -0.11 -0.53 0.38 -0.65 0.01 -0.11 -0.10 -0.26 4 5 6 A A A Frequencies -- 3461.2254 3589.7309 3589.8386 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2507 8.2631 8.2635 IR Inten -- 1.0593 0.2693 0.2703 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.06 0.04 0.00 -0.04 0.06 0.00 2 1 0.00 0.55 0.18 0.02 -0.43 -0.18 -0.01 -0.62 -0.25 3 1 0.47 -0.27 0.18 -0.27 0.18 -0.13 0.59 -0.33 0.28 4 1 -0.48 -0.27 0.18 -0.65 -0.37 0.31 0.04 0.05 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14392 6.14465 9.48337 X 0.86551 -0.50090 -0.00005 Y 0.50090 0.86551 -0.00003 Z 0.00006 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09748 14.09581 9.13323 Rotational constants (GHZ): 293.74418 293.70939 190.30591 Zero-point vibrational energy 90425.9 (Joules/Mol) 21.61231 (Kcal/Mol) Vibrational temperatures: 1567.34 2437.17 2437.23 4979.93 5164.82 (Kelvin) 5164.97 Zero-point correction= 0.034441 (Hartree/Particle) Thermal correction to Energy= 0.037304 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.015365 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519520 Sum of electronic and thermal Free Energies= -56.542404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.631 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.856142D-07 -7.067454 -16.273414 Total V=0 0.594920D+09 8.774458 20.203937 Vib (Bot) 0.144744D-15 -15.839398 -36.471563 Vib (V=0) 0.100581D+01 0.002514 0.005789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214190D+03 2.330799 5.366863 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000004234 -0.000002475 0.000007295 2 1 -0.000009150 -0.000004233 -0.000001760 3 1 -0.000008258 -0.000005792 -0.000001732 4 1 0.000021641 0.000012500 -0.000003804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021641 RMS 0.000008784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024498 RMS 0.000011830 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44950 R2 -0.00256 0.44951 R3 -0.00257 -0.00257 0.44945 A1 0.00870 0.00871 -0.00722 0.05337 A2 0.02140 -0.00143 0.02398 -0.04151 0.14020 A3 -0.00143 0.02140 0.02397 -0.04151 -0.02111 D1 -0.01807 -0.01808 -0.01191 -0.02513 -0.00319 A3 D1 A3 0.14020 D1 -0.00319 0.03080 ITU= 0 Eigenvalues --- 0.04540 0.15058 0.15953 0.44969 0.45385 Eigenvalues --- 0.45399 Angle between quadratic step and forces= 31.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 1.92373 -0.00002 0.00000 -0.00005 -0.00005 1.92368 A1 1.84552 0.00001 0.00000 0.00007 0.00007 1.84559 A2 1.84565 -0.00001 0.00000 -0.00006 -0.00006 1.84559 A3 1.84565 -0.00001 0.00000 -0.00006 -0.00006 1.84559 D1 -1.95236 0.00000 0.00000 -0.00002 -0.00002 -1.95238 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 0.000051 0.001200 YES Predicted change in Energy=-1.624508D-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) 105.7406 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7479 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7479 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.862 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP62|Freq|RB3LYP|6-31G(d,p)|H3N1|LKB110|21-Jan-2013|0|| #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ||opt_freq_calc_NH3_mon||0,1|N,-0.0000052609,-0.0000031131,-0.14807662 14|H,0.0000329329,0.9371766081,0.2493747568|H,0.8116350458,-0.46855974 51,0.2493747054|H,-0.8116627178,-0.4686137498,0.2493270192||Version=EM 64W-G09RevC.01|HF=-56.5577687|RMSD=2.455e-010|RMSF=8.784e-006|ZeroPoin t=0.0344414|Thermal=0.0373043|Dipole=-0.0000001,0.,0.7264387|DipoleDer iv=-0.3088673,0.0000051,0.000013,0.0000051,-0.3088741,0.0000069,0.0000 044,0.0000011,-0.5554916,0.1613221,-0.0000092,-0.0000033,0.0000066,0.0 445866,-0.0937757,0.000005,-0.1861329,0.1851587,0.0737687,0.0505557,-0 .0812143,0.0505396,0.1321392,0.0468853,-0.1611939,0.0930715,0.1851584, 0.0737764,-0.0505516,0.0812047,-0.0505513,0.1321483,0.0468835,0.161184 5,0.0930603,0.1851745|Polar=9.8267236,0.0003471,9.8263223,0.000197,0.0 001101,6.0674744|PG=C01 [X(H3N1)]|NImag=0||0.63157345,0.00000181,0.631 57553,0.00003759,0.00002236,0.22809804,-0.06038567,-0.00001084,-0.0000 0281,0.05982757,-0.00001112,-0.36066323,-0.11894596,0.00000684,0.39658 854,-0.00000269,-0.17856506,-0.07603823,0.00000460,0.14162045,0.075829 80,-0.28560794,0.13002414,-0.10300990,0.00027802,-0.00277935,-0.002427 21,0.31240903,0.13002439,-0.13545225,0.05947021,0.03438084,-0.01796657 ,0.01847229,-0.14582457,0.14401818,-0.15464144,0.08927987,-0.07603977, 0.01478397,-0.01133806,0.00010600,0.12264750,-0.07080600,0.07583142,-0 .28557985,-0.13001511,0.10297512,0.00028008,0.00278363,0.00242530,-0.0 2707911,-0.01858065,0.01720998,0.31237888,-0.13001508,-0.13546005,0.05 945339,-0.03437684,-0.01795873,0.01847232,0.01857978,0.00940064,-0.007 13581,0.14581214,0.14401815,0.15460654,0.08926283,-0.07602004,-0.01478 575,-0.01133643,0.00010243,-0.01721039,-0.00713650,0.00010235,-0.12261 040,-0.07078990,0.07581527||0.00000423,0.00000247,-0.00000730,0.000009 15,0.00000423,0.00000176,0.00000826,0.00000579,0.00000173,-0.00002164, -0.00001250,0.00000380|||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 12:52:16 2013.