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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 22-Nov-2012 ****************************************** %chk=H:\yr 3\computational lab module 2\3rdyearlab\vibrational analysis\NH3BH3\N H3BH3_freq_Huijun_Liu.chk ----------------------------------------- # 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=-5/1,2,3; 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; ---------------------- NH3BH3_freq_Huijun_Liu ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.09684 -0.8034 -0.50818 H 1.09691 0.84178 -0.44166 H 1.09696 -0.03844 0.94981 H -1.2413 0.98992 0.62526 H -1.24141 0.04657 -1.16989 H -1.2414 -1.03644 0.54462 N 0.73136 0. -0.00001 B -0.93723 0.00001 0.00002 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 1.096843 -0.803403 -0.508181 2 1 0 1.096913 0.841776 -0.441656 3 1 0 1.096957 -0.038440 0.949811 4 1 0 -1.241303 0.989920 0.625261 5 1 0 -1.241412 0.046567 -1.169887 6 1 0 -1.241399 -1.036444 0.544620 7 7 0 0.731361 0.000000 -0.000009 8 5 0 -0.937226 0.000005 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646523 0.000000 3 H 1.646484 1.646500 0.000000 4 H 3.157155 2.574396 2.574940 0.000000 5 H 2.574440 2.574964 3.157264 2.027923 0.000000 6 H 2.574893 3.157238 2.574510 2.027968 2.027917 7 N 1.018466 1.018463 1.018477 2.293972 2.294039 8 B 2.245255 2.245301 2.245325 1.209679 1.209701 6 7 8 6 H 0.000000 7 N 2.294040 0.000000 8 B 1.209685 1.668587 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] 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 1.096843 0.803642 0.507802 2 1 0 1.096913 -0.841568 0.442052 3 1 0 1.096957 0.037992 -0.949829 4 1 0 -1.241303 -0.990214 -0.624794 5 1 0 -1.241411 -0.046015 1.169909 6 1 0 -1.241399 1.036187 -0.545108 7 7 0 0.731361 0.000000 0.000009 8 5 0 -0.937226 -0.000005 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4894925 17.4947575 17.4946352 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4353622231 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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 of the initial guess is 1-A. 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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246901065 A.U. after 11 cycles Convg = 0.6309D-08 -V/T = 2.0104 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 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 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=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=2497791. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.77D-07 3.46D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 5.90D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 1.10D-07. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 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. ********************************************************************** Orbital symmetries: Occupied (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 -- -14.41332 -6.67460 -0.94735 -0.54781 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18552 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65288 0.66871 0.78881 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88743 0.95673 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54896 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76080 1.76082 2.00532 2.08650 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27050 2.27053 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44341 2.44762 2.69185 2.69188 Alpha virt. eigenvalues -- 2.72485 2.90675 2.90678 3.04093 3.16381 Alpha virt. eigenvalues -- 3.21926 3.21927 3.40207 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418987 -0.021360 -0.021364 0.003400 -0.001440 -0.001433 2 H -0.021360 0.418982 -0.021364 -0.001438 -0.001434 0.003399 3 H -0.021364 -0.021364 0.418993 -0.001434 0.003399 -0.001439 4 H 0.003400 -0.001438 -0.001434 0.766682 -0.020044 -0.020041 5 H -0.001440 -0.001434 0.003399 -0.020044 0.766696 -0.020049 6 H -0.001433 0.003399 -0.001439 -0.020041 -0.020049 0.766679 7 N 0.338503 0.338506 0.338504 -0.027565 -0.027556 -0.027558 8 B -0.017513 -0.017509 -0.017508 0.417388 0.417382 0.417387 7 8 1 H 0.338503 -0.017513 2 H 0.338506 -0.017509 3 H 0.338504 -0.017508 4 H -0.027565 0.417388 5 H -0.027556 0.417382 6 H -0.027558 0.417387 7 N 6.476232 0.182676 8 B 0.182676 3.581760 Mulliken atomic charges: 1 1 H 0.302219 2 H 0.302218 3 H 0.302213 4 H -0.116947 5 H -0.116954 6 H -0.116944 7 N -0.591742 8 B 0.035938 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314907 8 B -0.314907 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180554 2 H 0.180558 3 H 0.180543 4 H -0.235329 5 H -0.235337 6 H -0.235336 7 N -0.363590 8 B 0.527936 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N 0.178065 8 B -0.178065 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5623 Y= 0.0001 Z= 0.0000 Tot= 5.5623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1046 YY= -15.5735 ZZ= -15.5738 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3539 YY= 0.1771 ZZ= 0.1768 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3859 YYY= -0.1889 ZZZ= -1.5791 XYY= 8.1055 XXY= -0.0001 XXZ= -0.0003 XZZ= 8.1055 YZZ= 0.1893 YYZ= 1.5793 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7173 YYYY= -34.2844 ZZZZ= -34.2843 XXXY= -0.0002 XXXZ= -0.0003 YYYX= -0.0946 YYYZ= 0.0000 ZZZX= -0.7780 ZZZY= -0.0001 XXYY= -23.5218 XXZZ= -23.5218 YYZZ= -11.4281 XXYZ= -0.0002 YYXZ= 0.7779 ZZXY= 0.0946 N-N= 4.043536222311D+01 E-N=-2.729588893580D+02 KE= 8.236781073641D+01 Exact polarizability: 22.949 0.000 24.103 -0.001 0.000 24.102 Approx polarizability: 26.336 -0.001 31.233 -0.001 0.000 31.233 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 --- -0.0011 0.0006 0.0012 2.1062 15.9915 20.4431 Low frequencies --- 263.3672 631.3120 638.1575 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 -- 263.3627 631.3120 638.1574 Red. masses -- 1.0078 5.0011 1.0452 Frc consts -- 0.0412 1.1744 0.2508 IR Inten -- 0.0000 14.1187 3.5703 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.24 0.38 0.35 0.00 0.00 -0.12 0.14 -0.16 2 1 0.00 -0.21 -0.40 0.35 0.00 0.00 0.56 0.12 -0.14 3 1 0.00 0.45 0.02 0.37 0.00 0.01 -0.44 0.15 -0.12 4 1 0.00 -0.19 0.31 -0.29 -0.03 -0.01 -0.09 0.10 -0.12 5 1 0.00 0.36 0.01 -0.28 0.00 0.04 -0.34 0.11 -0.08 6 1 0.00 -0.17 -0.32 -0.29 0.03 -0.01 0.43 0.07 -0.09 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.03 0.03 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.02 0.02 4 5 6 A A A Frequencies -- 638.9106 1068.6194 1069.0490 Red. masses -- 1.0453 1.3343 1.3343 Frc consts -- 0.2514 0.8977 0.8984 IR Inten -- 3.5669 40.5245 40.5152 Atom AN X Y Z X Y Z X Y Z 1 1 0.58 -0.12 -0.13 0.26 -0.09 0.07 0.36 -0.01 -0.09 2 1 -0.18 -0.14 -0.15 -0.44 -0.07 0.02 0.04 -0.05 -0.12 3 1 -0.39 -0.16 -0.12 0.18 -0.12 0.02 -0.41 -0.05 -0.06 4 1 0.45 -0.07 -0.08 -0.37 0.09 -0.10 -0.51 -0.03 0.10 5 1 -0.31 -0.11 -0.08 -0.26 0.15 -0.01 0.57 0.07 0.04 6 1 -0.15 -0.10 -0.11 0.63 0.04 0.00 -0.06 0.07 0.15 7 7 0.00 0.03 0.03 0.00 0.10 -0.04 0.00 0.04 0.10 8 5 0.00 0.02 0.02 0.00 -0.13 0.05 0.00 -0.05 -0.13 7 8 9 A A A Frequencies -- 1196.1878 1203.2896 1203.5285 Red. masses -- 1.1449 1.0608 1.0610 Frc consts -- 0.9652 0.9049 0.9055 IR Inten -- 108.8752 3.5149 3.6654 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 -0.01 2 1 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 3 1 -0.02 0.00 0.00 0.01 -0.01 0.00 0.02 0.01 0.00 4 1 0.55 -0.17 -0.06 0.26 -0.20 0.09 -0.09 -0.36 0.64 5 1 0.53 -0.02 0.17 -0.21 0.54 -0.07 -0.22 -0.52 -0.12 6 1 0.55 0.17 -0.06 -0.09 0.30 0.66 0.25 0.20 0.13 7 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 8 5 -0.11 0.00 0.00 0.00 -0.05 -0.05 0.00 0.05 -0.05 10 11 12 A A A Frequencies -- 1329.3028 1676.2765 1676.4124 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2277 1.7476 1.7477 IR Inten -- 113.6707 27.5570 27.5268 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.18 -0.11 0.19 -0.38 0.41 0.21 0.18 -0.48 2 1 0.53 0.19 -0.10 0.09 0.37 0.61 -0.27 -0.02 0.27 3 1 0.53 -0.01 0.21 -0.28 0.17 -0.14 0.06 0.73 0.06 4 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 7 7 -0.11 0.00 0.00 0.00 -0.01 -0.06 0.00 -0.06 0.01 8 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2472.4201 2532.7896 2532.9071 Red. masses -- 1.0218 1.1176 1.1177 Frc consts -- 3.6800 4.2242 4.2247 IR Inten -- 67.0764 231.1154 231.1793 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 -0.15 -0.47 -0.30 0.08 0.24 0.14 0.20 0.62 0.40 5 1 -0.15 -0.02 0.56 -0.21 -0.03 0.77 -0.03 -0.02 0.13 6 1 -0.15 0.49 -0.26 0.14 -0.44 0.22 -0.17 0.53 -0.29 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.04 0.00 0.00 0.00 0.02 -0.10 0.00 -0.10 -0.02 16 17 18 A A A Frequencies -- 3464.0602 3580.9038 3581.0442 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2506 8.2514 IR Inten -- 2.5177 27.8927 27.9010 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.46 -0.29 0.14 0.33 0.19 0.25 0.56 0.36 2 1 -0.18 0.49 -0.25 0.14 -0.35 0.17 -0.24 0.58 -0.31 3 1 -0.18 -0.02 0.55 -0.28 -0.03 0.76 0.00 -0.02 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 7 0.04 0.00 0.00 0.00 0.00 -0.08 0.00 -0.08 0.00 8 5 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 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55781 103.15897 103.15969 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52694 0.83961 0.83961 Rotational constants (GHZ): 73.48949 17.49476 17.49464 Zero-point vibrational energy 183976.9 (Joules/Mol) 43.97153 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.92 908.32 918.16 919.25 1537.50 (Kelvin) 1538.12 1721.05 1731.26 1731.61 1912.57 2411.78 2411.98 3557.26 3644.11 3644.28 4984.00 5152.12 5152.32 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073918 Thermal correction to Enthalpy= 0.074863 Thermal correction to Gibbs Free Energy= 0.046571 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.018 59.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.607 6.056 3.115 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.379152D-21 -21.421187 -49.324105 Total V=0 0.645849D+11 10.810131 24.891247 Vib (Bot) 0.962987D-32 -32.016380 -73.720439 Vib (Bot) 1 0.736280D+00 -0.132957 -0.306144 Vib (V=0) 0.164036D+01 0.214938 0.494913 Vib (V=0) 1 0.139000D+01 0.143016 0.329307 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578695D+04 3.762450 8.663361 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000020302 -0.000007963 -0.000007796 2 1 -0.000029174 0.000005231 -0.000015348 3 1 -0.000045071 0.000003101 0.000002962 4 1 -0.000049579 0.000013815 0.000015279 5 1 -0.000034470 0.000006148 -0.000007352 6 1 -0.000037656 -0.000009754 0.000011814 7 7 -0.000037418 -0.000004967 0.000022948 8 5 0.000253670 -0.000005611 -0.000022507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253670 RMS 0.000056404 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 --- 0.00265 0.01753 0.01757 0.04243 0.05831 Eigenvalues --- 0.05833 0.08902 0.08903 0.12353 0.14022 Eigenvalues --- 0.14026 0.19804 0.30422 0.50895 0.50904 Eigenvalues --- 0.61214 0.94762 0.94775 Angle between quadratic step and forces= 62.74 degrees. Linear search not attempted -- first point. TrRot= 0.000141 -0.000008 -0.000017 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07273 -0.00002 0.00000 -0.00046 -0.00033 2.07241 Y1 -1.51821 -0.00001 0.00000 -0.00076 -0.00077 -1.51899 Z1 -0.96032 -0.00001 0.00000 0.00096 0.00095 -0.95938 X2 2.07287 -0.00003 0.00000 -0.00065 -0.00050 2.07236 Y2 1.59073 0.00001 0.00000 -0.00050 -0.00051 1.59022 Z2 -0.83461 -0.00002 0.00000 -0.00122 -0.00123 -0.83584 X3 2.07295 -0.00005 0.00000 -0.00097 -0.00083 2.07212 Y3 -0.07264 0.00000 0.00000 0.00123 0.00122 -0.07142 Z3 1.79488 0.00000 0.00000 0.00023 0.00022 1.79510 X4 -2.34572 -0.00005 0.00000 -0.00005 0.00010 -2.34563 Y4 1.87068 0.00001 0.00000 -0.00073 -0.00074 1.86994 Z4 1.18157 0.00002 0.00000 0.00085 0.00083 1.18241 X5 -2.34593 -0.00003 0.00000 -0.00007 0.00007 -2.34586 Y5 0.08800 0.00001 0.00000 0.00110 0.00110 0.08910 Z5 -2.21077 -0.00001 0.00000 0.00023 0.00021 -2.21055 X6 -2.34590 -0.00004 0.00000 0.00007 0.00021 -2.34569 Y6 -1.95860 -0.00001 0.00000 -0.00024 -0.00024 -1.95884 Z6 1.02918 0.00001 0.00000 -0.00082 -0.00084 1.02834 X7 1.38207 -0.00004 0.00000 -0.00027 -0.00013 1.38194 Y7 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00005 Z7 -0.00002 0.00002 0.00000 -0.00004 -0.00006 -0.00007 X8 -1.77110 0.00025 0.00000 0.00127 0.00141 -1.76969 Y8 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 Z8 0.00004 -0.00002 0.00000 -0.00006 -0.00007 -0.00004 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001410 0.001800 YES RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-2.131678D-07 Optimization completed. -- Stationary point found. 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||0.00002030,0.00000796,0.00000780,0.00002917,-0.00000523,0.00001535,0 .00004507,-0.00000310,-0.00000296,0.00004958,-0.00001381,-0.00001528,0 .00003447,-0.00000615,0.00000735,0.00003766,0.00000975,-0.00001181,0.0 0003742,0.00000497,-0.00002295,-0.00025367,0.00000561,0.00002251|||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 17:14:01 2012.