Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5168. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_NH3ALH3_Freq.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NPA_NH3AlH3_Freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.64258 0.94257 0.1172 H -1.64258 -0.36975 -0.8749 H -1.64263 -0.57279 0.75766 H 1.07488 -1.56879 -0.19497 H 1.0749 0.95332 -1.26106 H 1.07472 0.61558 1.45612 N -1.27491 -0.00001 -0.00001 Al 0.81751 -0.00001 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 1 0 -1.642577 0.942571 0.117201 2 1 0 -1.642580 -0.369750 -0.874896 3 1 0 -1.642628 -0.572787 0.757662 4 1 0 1.074882 -1.568787 -0.194966 5 1 0 1.074895 0.953319 -1.261062 6 1 0 1.074716 0.615575 1.456119 7 7 0 -1.274906 -0.000008 -0.000013 8 13 0 0.817510 -0.000007 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645127 0.000000 3 H 1.645144 1.645135 0.000000 4 H 3.713348 3.047063 3.047028 0.000000 5 H 3.047028 3.047016 3.713378 2.738171 0.000000 6 H 3.046852 3.713246 3.046966 2.738160 2.738091 7 N 1.018517 1.018486 1.018512 2.832062 2.832074 8 Al 2.637085 2.637082 2.637120 1.601663 1.601675 6 7 8 6 H 0.000000 7 N 2.831958 0.000000 8 Al 1.601677 2.092416 0.000000 Stoichiometry AlH6N Framework group C1[X(AlH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.642577 -0.942709 0.116086 2 1 0 1.642580 0.370784 -0.874458 3 1 0 1.642628 0.571891 0.758339 4 1 0 -1.074882 1.569016 -0.193111 5 1 0 -1.074895 -0.951827 -1.262189 6 1 0 -1.074716 -0.617297 1.455390 7 7 0 1.274906 0.000008 -0.000013 8 13 0 -0.817510 0.000007 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 49.1435473 8.7963255 8.7962823 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 61.5744415790 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.01D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -300.815032491 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 64 NOA= 13 NOB= 13 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 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=3050830. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.46D-15 3.70D-09 XBig12= 2.43D+01 3.10D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.46D-15 3.70D-09 XBig12= 2.18D-01 1.41D-01. 24 vectors produced by pass 2 Test12= 2.46D-15 3.70D-09 XBig12= 4.83D-04 7.67D-03. 24 vectors produced by pass 3 Test12= 2.46D-15 3.70D-09 XBig12= 1.80D-06 5.96D-04. 24 vectors produced by pass 4 Test12= 2.46D-15 3.70D-09 XBig12= 1.38D-09 1.04D-05. 5 vectors produced by pass 5 Test12= 2.46D-15 3.70D-09 XBig12= 8.56D-13 2.49D-07. 3 vectors produced by pass 6 Test12= 2.46D-15 3.70D-09 XBig12= 2.05D-16 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 128 with 27 vectors. Isotropic polarizability for W= 0.000000 33.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -55.99508 -14.41093 -4.08411 -2.64014 -2.63512 Alpha occ. eigenvalues -- -2.63512 -0.94444 -0.54904 -0.54903 -0.44068 Alpha occ. eigenvalues -- -0.33319 -0.26129 -0.26129 Alpha virt. eigenvalues -- -0.00696 0.07124 0.07639 0.07640 0.12157 Alpha virt. eigenvalues -- 0.12157 0.14976 0.20733 0.23169 0.23169 Alpha virt. eigenvalues -- 0.27020 0.45227 0.45227 0.61915 0.62834 Alpha virt. eigenvalues -- 0.62834 0.74413 0.74414 0.75616 0.80403 Alpha virt. eigenvalues -- 0.80404 0.87562 1.10000 1.11908 1.11909 Alpha virt. eigenvalues -- 1.33870 1.36929 1.36929 1.91293 2.00071 Alpha virt. eigenvalues -- 2.05964 2.14598 2.14600 2.16044 2.19727 Alpha virt. eigenvalues -- 2.19728 2.24293 2.24295 2.24468 2.31666 Alpha virt. eigenvalues -- 2.31667 2.56043 2.72004 2.72006 2.72505 Alpha virt. eigenvalues -- 2.87714 2.87716 3.14642 3.34679 3.34682 Alpha virt. eigenvalues -- 4.00459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.403622 -0.018847 -0.018847 0.000778 -0.000474 -0.000474 2 H -0.018847 0.403620 -0.018847 -0.000474 -0.000474 0.000778 3 H -0.018847 -0.018847 0.403616 -0.000474 0.000777 -0.000474 4 H 0.000778 -0.000474 -0.000474 0.795405 -0.008367 -0.008365 5 H -0.000474 -0.000474 0.000777 -0.008367 0.795415 -0.008368 6 H -0.000474 0.000778 -0.000474 -0.008365 -0.008368 0.795441 7 N 0.332092 0.332095 0.332094 -0.011213 -0.011212 -0.011216 8 Al -0.010773 -0.010772 -0.010770 0.401443 0.401442 0.401441 7 8 1 H 0.332092 -0.010773 2 H 0.332095 -0.010772 3 H 0.332094 -0.010770 4 H -0.011213 0.401443 5 H -0.011212 0.401442 6 H -0.011216 0.401441 7 N 6.613222 0.134146 8 Al 0.134146 11.416371 Mulliken charges: 1 1 H 0.312924 2 H 0.312922 3 H 0.312924 4 H -0.168732 5 H -0.168739 6 H -0.168763 7 N -0.710007 8 Al 0.277471 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.228763 8 Al -0.228763 APT charges: 1 1 H 0.201339 2 H 0.201338 3 H 0.201358 4 H -0.410345 5 H -0.410308 6 H -0.410288 7 N -0.524897 8 Al 1.151802 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.079138 8 Al -0.079138 Electronic spatial extent (au): = 199.6944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6818 Y= 0.0002 Z= -0.0002 Tot= 5.6818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.4768 YY= -25.1006 ZZ= -25.1007 XY= -0.0002 XZ= -0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0826 YY= -2.5413 ZZ= -2.5413 XY= -0.0002 XZ= -0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.6133 YYY= -3.9332 ZZZ= -1.5152 XYY= 12.5502 XXY= 0.0002 XXZ= 0.0007 XZZ= 12.5501 YZZ= 3.9341 YYZ= 1.5142 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.6213 YYYY= -75.5034 ZZZZ= -75.5028 XXXY= 0.0000 XXXZ= -0.0010 YYYX= 0.9829 YYYZ= 0.0002 ZZZX= 0.3779 ZZZY= 0.0006 XXYY= -41.8179 XXZZ= -41.8173 YYZZ= -25.1678 XXYZ= 0.0002 YYXZ= -0.3783 ZZXY= -0.9838 N-N= 6.157444157902D+01 E-N=-8.365048016692D+02 KE= 2.992511676249D+02 Exact polarizability: 31.015 -0.001 34.837 0.002 0.001 34.835 Approx polarizability: 34.944 0.000 44.573 0.001 0.000 44.572 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 --- -16.1692 0.0044 0.0047 0.0048 4.3269 9.8718 Low frequencies --- 123.9870 378.8048 379.3829 Diagonal vibrational polarizability: 24.6413305 15.2744131 15.2624166 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 -- 123.9823 378.8039 379.3819 Red. masses -- 1.0078 1.0272 1.0273 Frc consts -- 0.0091 0.0868 0.0871 IR Inten -- 0.0001 2.5077 2.5394 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.06 -0.49 -0.20 -0.06 0.16 0.36 0.15 0.07 2 1 0.00 0.46 0.19 0.42 -0.06 0.14 -0.01 0.16 0.07 3 1 0.00 -0.39 0.30 -0.21 -0.08 0.16 -0.36 0.15 0.05 4 1 0.00 -0.04 -0.30 -0.31 -0.03 0.11 0.56 0.09 0.05 5 1 0.00 -0.24 0.18 -0.33 -0.05 0.10 -0.55 0.10 0.03 6 1 0.00 0.27 0.12 0.64 -0.03 0.09 -0.01 0.11 0.05 7 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 13 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 -0.01 4 5 6 A A A Frequencies -- 405.8235 709.0256 709.2118 Red. masses -- 5.3285 1.1272 1.1269 Frc consts -- 0.5170 0.3339 0.3340 IR Inten -- 9.7129 1.6684 1.6258 Atom AN X Y Z X Y Z X Y Z 1 1 0.47 0.01 0.00 -0.19 -0.06 -0.13 0.49 0.10 -0.06 2 1 0.46 0.00 0.01 -0.33 -0.07 -0.11 -0.41 0.12 -0.05 3 1 0.46 0.00 -0.01 0.52 -0.05 -0.10 -0.08 0.12 -0.07 4 1 -0.17 0.00 0.00 0.17 -0.02 -0.33 -0.43 -0.07 -0.12 5 1 -0.18 0.00 0.00 -0.46 0.08 0.01 0.08 0.28 -0.22 6 1 -0.18 0.00 0.00 0.29 -0.27 -0.08 0.37 0.19 0.13 7 7 0.44 0.00 0.00 0.00 0.04 0.08 0.00 -0.08 0.04 8 13 -0.26 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 7 8 9 A A A Frequencies -- 767.8838 787.8509 788.2133 Red. masses -- 1.0906 1.1240 1.1244 Frc consts -- 0.3789 0.4111 0.4116 IR Inten -- 439.0248 269.3729 269.5554 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.30 0.07 -0.01 0.00 -0.01 -0.10 2 1 -0.02 0.00 0.00 -0.15 0.09 0.00 -0.26 -0.02 -0.07 3 1 -0.01 0.00 0.00 -0.15 0.09 -0.02 0.26 0.00 -0.08 4 1 0.57 0.10 -0.01 -0.07 0.03 -0.01 -0.01 0.09 0.74 5 1 0.57 -0.07 -0.07 0.02 -0.51 0.40 -0.06 -0.31 0.21 6 1 0.57 -0.04 0.09 0.03 -0.59 -0.27 0.05 0.35 0.12 7 7 -0.01 0.00 0.00 0.00 -0.05 0.01 0.00 0.01 0.05 8 13 -0.06 0.00 0.00 0.00 0.06 -0.01 0.00 -0.01 -0.06 10 11 12 A A A Frequencies -- 1267.6835 1667.7668 1667.9636 Red. masses -- 1.1913 1.0588 1.0589 Frc consts -- 1.1280 1.7352 1.7357 IR Inten -- 162.5971 25.3645 25.3896 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 -0.03 0.14 0.16 0.63 -0.24 -0.08 0.39 2 1 0.53 -0.08 0.20 -0.28 0.05 -0.14 0.00 0.69 0.29 3 1 0.53 -0.13 -0.17 0.14 -0.57 0.33 0.24 0.22 -0.33 4 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 7 7 -0.12 0.00 0.00 0.00 0.02 -0.06 0.00 -0.06 -0.02 8 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1859.6501 1860.8463 1873.7742 Red. masses -- 1.0567 1.0567 1.0103 Frc consts -- 2.1530 2.1559 2.0899 IR Inten -- 347.1605 347.4278 35.7707 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 -0.09 0.49 -0.07 -0.11 0.63 -0.06 0.09 -0.57 0.07 5 1 0.14 0.49 0.65 -0.03 -0.12 -0.13 0.09 0.32 0.42 6 1 -0.04 -0.11 0.21 0.13 0.28 -0.68 0.10 0.24 -0.56 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 13 0.00 -0.03 -0.03 0.00 -0.03 0.03 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 3472.2430 3594.4632 3594.7534 Red. masses -- 1.0274 1.0911 1.0911 Frc consts -- 7.2979 8.3055 8.3069 IR Inten -- 12.3176 38.5800 38.5906 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.54 -0.07 -0.28 0.74 -0.09 0.06 -0.15 0.00 2 1 -0.18 -0.21 0.50 0.09 0.08 -0.23 -0.28 -0.29 0.66 3 1 -0.18 -0.33 -0.44 0.19 0.30 0.41 0.22 0.35 0.45 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.04 0.00 0.00 0.00 -0.08 -0.01 0.00 0.01 -0.08 8 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 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 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 47.03157 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 36.72387 205.16990 205.17091 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.35852 0.42216 0.42215 Rotational constants (GHZ): 49.14355 8.79633 8.79628 Zero-point vibrational energy 154972.2 (Joules/Mol) 37.03923 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 178.38 545.01 545.85 583.89 1020.13 (Kelvin) 1020.40 1104.81 1133.54 1134.06 1823.91 2399.54 2399.82 2675.62 2677.34 2695.94 4995.78 5171.62 5172.04 Zero-point correction= 0.059026 (Hartree/Particle) Thermal correction to Energy= 0.064003 Thermal correction to Enthalpy= 0.064947 Thermal correction to Gibbs Free Energy= 0.033205 Sum of electronic and zero-point Energies= -300.756007 Sum of electronic and thermal Energies= -300.751029 Sum of electronic and thermal Enthalpies= -300.750085 Sum of electronic and thermal Free Energies= -300.781827 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.163 16.355 66.807 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.469 Rotational 0.889 2.981 21.963 Vibrational 38.385 10.393 7.375 Vibration 1 0.610 1.929 3.037 Vibration 2 0.749 1.515 1.044 Vibration 3 0.749 1.514 1.042 Vibration 4 0.771 1.458 0.941 Q Log10(Q) Ln(Q) Total Bot 0.533042D-15 -15.273238 -35.167931 Total V=0 0.752794D+12 11.876676 27.347058 Vib (Bot) 0.298736D-26 -26.524713 -61.075409 Vib (Bot) 1 0.164674D+01 0.216624 0.498795 Vib (Bot) 2 0.477705D+00 -0.320840 -0.738761 Vib (Bot) 3 0.476785D+00 -0.321677 -0.740689 Vib (Bot) 4 0.437317D+00 -0.359204 -0.827098 Vib (V=0) 0.421892D+01 0.625202 1.439580 Vib (V=0) 1 0.222097D+01 0.346543 0.797944 Vib (V=0) 2 0.119152D+01 0.076102 0.175231 Vib (V=0) 3 0.119089D+01 0.075870 0.174698 Vib (V=0) 4 0.116426D+01 0.066051 0.152089 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.126777D+08 7.103039 16.355353 Rotational 0.140746D+05 4.148435 9.552125 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008937 -0.000015048 -0.000004239 2 1 -0.000011917 -0.000000618 0.000002376 3 1 0.000002024 0.000008921 -0.000013995 4 1 0.000007696 -0.000008568 -0.000003264 5 1 0.000011376 0.000003597 -0.000010865 6 1 0.000013803 0.000002291 0.000010176 7 7 0.000020984 0.000009731 0.000011172 8 13 -0.000052904 -0.000000306 0.000008638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052904 RMS 0.000014417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. ITU= 0 Eigenvalues --- 0.00059 0.00603 0.00604 0.02027 0.02378 Eigenvalues --- 0.02379 0.04472 0.04477 0.07346 0.13471 Eigenvalues --- 0.13474 0.13968 0.19165 0.24753 0.24780 Eigenvalues --- 0.61533 0.93228 0.93248 Angle between quadratic step and forces= 77.93 degrees. Linear search not attempted -- first point. TrRot= -0.000074 -0.000003 0.000004 0.000002 -0.000006 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.10402 0.00001 0.00000 0.00028 0.00020 -3.10382 Y1 1.78120 -0.00002 0.00000 0.00012 0.00010 1.78131 Z1 0.22148 0.00000 0.00000 -0.00112 -0.00114 0.22034 X2 -3.10403 -0.00001 0.00000 -0.00025 -0.00032 -3.10434 Y2 -0.69873 0.00000 0.00000 -0.00102 -0.00103 -0.69976 Z2 -1.65331 0.00000 0.00000 0.00049 0.00048 -1.65283 X3 -3.10412 0.00000 0.00000 0.00006 -0.00001 -3.10413 Y3 -1.08241 0.00001 0.00000 0.00094 0.00093 -1.08148 Z3 1.43177 -0.00001 0.00000 0.00064 0.00063 1.43240 X4 2.03123 0.00001 0.00000 0.00030 0.00024 2.03147 Y4 -2.96458 -0.00001 0.00000 0.00013 0.00013 -2.96445 Z4 -0.36843 0.00000 0.00000 -0.00071 -0.00069 -0.36912 X5 2.03126 0.00001 0.00000 0.00020 0.00014 2.03139 Y5 1.80151 0.00000 0.00000 0.00051 0.00052 1.80203 Z5 -2.38306 -0.00001 0.00000 0.00038 0.00039 -2.38267 X6 2.03092 0.00001 0.00000 0.00019 0.00010 2.03102 Y6 1.16327 0.00000 0.00000 -0.00061 -0.00060 1.16266 Z6 2.75167 0.00001 0.00000 0.00032 0.00034 2.75201 X7 -2.40922 0.00002 0.00000 0.00011 0.00003 -2.40919 Y7 -0.00002 0.00001 0.00000 -0.00005 -0.00006 -0.00007 Z7 -0.00002 0.00001 0.00000 -0.00005 -0.00006 -0.00009 X8 1.54487 -0.00005 0.00000 -0.00030 -0.00037 1.54450 Y8 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 Z8 0.00001 0.00001 0.00000 0.00004 0.00005 0.00006 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-1.738246D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP45|Freq|RB3LYP|6-31G(d,p)|Al1H6N1|NPA11| 13-Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||NPA_NH3AlH3_ Freq||0,1|H,-1.642577,0.942571,0.117201|H,-1.64258,-0.36975,-0.874896| H,-1.642628,-0.572787,0.757662|H,1.074882,-1.568787,-0.194966|H,1.0748 95,0.953319,-1.261062|H,1.074716,0.615575,1.456119|N,-1.274906,-0.0000 08,-0.000013|Al,0.81751,-0.000007,0.000003||Version=EM64W-G09RevD.01|S tate=1-A|HF=-300.8150325|RMSD=8.991e-009|RMSF=1.442e-005|ZeroPoint=0.0 590258|Thermal=0.0640032|Dipole=-2.2353913,-0.0000747,-0.0000612|Dipol eDeriv=0.2109384,0.065475,0.0081488,0.0185632,0.1876638,-0.0022535,0.0 023,-0.0022309,0.2054155,0.2108807,-0.0257008,-0.0608205,-0.0072617,0. 2029306,-0.0065508,-0.0172133,-0.0065477,0.1902037,0.2109636,-0.039847 1,0.0526953,-0.0112592,0.199058,0.0087785,0.0148986,0.008799,0.1940526 ,-0.3756355,-0.0309397,-0.0038897,0.0407306,-0.4799336,-0.013214,0.005 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04508,0.00009977,0.22613455||-0.00000894,0.00001505,0.00000424,0.00001 192,0.00000062,-0.00000238,-0.00000202,-0.00000892,0.00001399,-0.00000 770,0.00000857,0.00000326,-0.00001138,-0.00000360,0.00001086,-0.000013 80,-0.00000229,-0.00001018,-0.00002098,-0.00000973,-0.00001117,0.00005 290,0.00000031,-0.00000864|||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 10:08:59 2013.