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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 21-Feb-2013 ****************************************** %chk=H:\3rdyearlab\NH3BH3_freq.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 ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.24167 0.36141 -1.11385 H -1.24174 -1.14532 0.2439 H -1.24182 0.78389 0.86988 H 1.09675 -0.29341 0.90437 H 1.09683 -0.63646 -0.70626 H 1.09677 0.92991 -0.19802 B -0.9368 0. -0.00001 N 0.73127 0. 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 -1.241668 0.361411 -1.113850 2 1 0 -1.241737 -1.145315 0.243901 3 1 0 -1.241823 0.783888 0.869877 4 1 0 1.096745 -0.293409 0.904367 5 1 0 1.096833 -0.636462 -0.706262 6 1 0 1.096773 0.929908 -0.198023 7 5 0 -0.936799 -0.000003 -0.000006 8 7 0 0.731268 -0.000001 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028229 0.000000 3 H 2.028216 2.028218 0.000000 4 H 3.157557 2.574967 2.575007 0.000000 5 H 2.574969 2.575005 3.157676 1.646758 0.000000 6 H 2.574924 3.157606 2.575027 1.646745 1.646761 7 B 1.210047 1.210049 1.210050 2.244834 2.244891 8 N 2.294289 2.294336 2.294396 1.018595 1.018592 6 7 8 6 H 0.000000 7 B 2.244852 0.000000 8 N 1.018597 1.668067 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 -1.162313 0.369497 1.193952 2 1 0 0.353981 -0.967158 1.361047 3 1 0 0.762205 1.008019 1.147272 4 1 0 0.944807 -0.309734 -1.057460 5 1 0 -0.617745 -0.828195 -1.019518 6 1 0 -0.286304 0.775501 -1.193097 7 5 0 -0.011588 0.103197 0.931026 8 7 0 0.009044 -0.080559 -0.726761 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681005 17.4993420 17.4993345 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 40.4350602992 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) = -83.2246894711 A.U. after 11 cycles Convg = 0.4021D-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 1.87D+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 1.07D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.65D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 2.90D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 5.72D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 8.98D-08. Inverted reduced A of dimension 125 with in-core refinement. Isotropic polarizability for W= 0.000000 23.73 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 -- -14.41343 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65295 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95655 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44148 1.54900 1.54903 Alpha virt. eigenvalues -- 1.66068 1.76069 1.76069 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27030 2.29435 Alpha virt. eigenvalues -- 2.44307 2.44312 2.44797 2.69150 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90643 2.90644 3.04018 3.16341 Alpha virt. eigenvalues -- 3.21875 3.21876 3.40166 3.40168 3.63708 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766727 -0.020036 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020036 0.766710 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020039 0.766708 -0.001439 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418970 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021357 0.418961 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418966 7 B 0.417340 0.417345 0.417343 -0.017536 -0.017533 -0.017535 8 N -0.027552 -0.027548 -0.027541 0.338485 0.338489 0.338486 7 8 1 H 0.417340 -0.027552 2 H 0.417345 -0.027548 3 H 0.417343 -0.027541 4 H -0.017536 0.338485 5 H -0.017533 0.338489 6 H -0.017535 0.338486 7 B 3.582094 0.182847 8 N 0.182847 6.475917 Mulliken atomic charges: 1 1 H -0.116965 2 H -0.116955 3 H -0.116954 4 H 0.302273 5 H 0.302274 6 H 0.302275 7 B 0.035635 8 N -0.591585 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315238 8 N 0.315238 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235396 2 H -0.235417 3 H -0.235392 4 H 0.180601 5 H 0.180600 6 H 0.180589 7 B 0.527772 8 N -0.363359 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 B -0.178432 8 N 0.178432 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0690 Y= -0.6130 Z= -5.5308 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5752 YY= -15.5815 ZZ= -16.1018 XY= 0.0008 XZ= 0.0067 YZ= -0.0584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1776 YY= 0.1713 ZZ= -0.3489 XY= 0.0008 XZ= 0.0067 YZ= -0.0584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6075 YYY= -1.7842 ZZZ= -18.3543 XYY= -1.1935 XXY= -1.7949 XXZ= -7.9416 XZZ= 0.0145 YZZ= -0.2335 YYZ= -8.1017 XYZ= 0.1240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2758 YYYY= -35.3694 ZZZZ= -105.8306 XXXY= -0.0379 XXXZ= -0.1916 YYYX= 0.2655 YYYZ= -4.3871 ZZZX= 0.4639 ZZZY= -3.9791 XXYY= -11.4987 XXZZ= -23.4907 YYZZ= -23.4094 XXYZ= -0.8869 YYXZ= 0.7668 ZZXY= -0.1120 N-N= 4.043506029920D+01 E-N=-2.729566943744D+02 KE= 8.236641304677D+01 Exact polarizability: 24.112 0.001 24.098 0.015 -0.126 22.968 Approx polarizability: 31.243 0.007 31.185 0.061 -0.536 26.402 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 --- -0.0014 -0.0010 -0.0004 16.2346 19.0584 42.0053 Low frequencies --- 266.7333 632.2084 639.2804 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 -- 266.7315 632.2083 639.2803 Red. masses -- 1.0078 5.0012 1.0452 Frc consts -- 0.0422 1.1777 0.2517 IR Inten -- 0.0000 14.0384 3.5401 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.35 0.04 -0.04 0.04 0.28 0.10 0.08 0.42 2 1 0.34 0.11 -0.01 0.01 0.00 0.29 0.15 0.03 -0.06 3 1 -0.27 0.24 -0.03 0.02 0.06 0.28 0.13 -0.04 -0.36 4 1 -0.09 -0.44 0.05 0.00 -0.04 -0.36 0.17 0.11 0.54 5 1 -0.34 0.30 -0.04 0.01 -0.04 -0.36 0.19 -0.03 -0.46 6 1 0.42 0.14 -0.01 0.01 -0.04 -0.36 0.21 0.04 -0.08 7 5 0.00 0.00 0.00 -0.01 0.05 0.48 -0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 -0.04 -0.36 -0.05 -0.01 0.00 4 5 6 A A A Frequencies -- 639.9098 1069.1462 1069.5905 Red. masses -- 1.0452 1.3343 1.3346 Frc consts -- 0.2522 0.8986 0.8996 IR Inten -- 3.5476 40.4780 40.5210 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.13 -0.19 -0.04 -0.16 -0.40 0.00 0.06 -0.49 2 1 -0.02 0.16 0.44 -0.14 -0.08 -0.20 -0.07 0.08 0.59 3 1 -0.04 0.10 -0.29 -0.06 0.06 0.61 -0.12 0.10 -0.13 4 1 -0.02 0.18 -0.24 0.06 0.12 0.28 0.03 -0.06 0.35 5 1 -0.05 0.15 -0.38 0.07 -0.01 -0.44 0.08 -0.08 0.10 6 1 -0.03 0.24 0.56 0.11 0.08 0.14 0.07 -0.09 -0.41 7 5 0.01 -0.03 0.00 0.11 0.08 -0.01 0.08 -0.11 0.01 8 7 0.01 -0.05 0.01 -0.08 -0.06 0.01 -0.06 0.08 -0.01 7 8 9 A A A Frequencies -- 1196.4437 1203.7431 1203.9393 Red. masses -- 1.1451 1.0609 1.0610 Frc consts -- 0.9658 0.9057 0.9061 IR Inten -- 108.8438 3.5907 3.5154 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.05 0.55 0.19 0.62 0.07 -0.03 0.38 -0.28 2 1 -0.06 0.22 0.52 0.03 -0.17 -0.28 0.72 0.23 -0.03 3 1 -0.14 -0.06 0.56 -0.53 0.41 0.06 0.19 -0.29 0.28 4 1 0.00 0.00 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.02 5 1 0.00 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.02 6 1 0.00 0.00 -0.02 0.00 0.00 0.02 -0.02 -0.01 0.00 7 5 0.00 -0.01 -0.11 0.02 -0.07 0.01 -0.07 -0.02 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1329.3390 1676.2631 1676.4373 Red. masses -- 1.1791 1.0555 1.0556 Frc consts -- 1.2277 1.7474 1.7479 IR Inten -- 113.6541 27.5516 27.5593 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 0.01 4 1 0.20 0.02 0.54 0.20 0.60 0.10 0.03 -0.41 0.28 5 1 -0.15 -0.10 0.55 -0.55 0.41 0.07 -0.15 0.28 -0.29 6 1 -0.07 0.26 0.51 -0.01 -0.19 -0.27 -0.71 -0.22 0.04 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 8 7 0.00 -0.01 -0.11 0.02 -0.06 0.01 0.06 0.02 0.00 13 14 15 A A A Frequencies -- 2470.2941 2530.2051 2530.3972 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6738 4.2156 4.2163 IR Inten -- 67.2038 231.3999 231.3891 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.13 -0.13 0.75 -0.18 -0.18 -0.17 0.02 0.04 2 1 -0.17 0.51 -0.21 0.06 -0.22 0.09 -0.24 0.68 -0.29 3 1 -0.37 -0.43 -0.11 0.34 0.42 0.10 0.39 0.44 0.12 4 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 5 0.00 0.00 0.04 -0.10 0.00 0.00 0.00 -0.10 0.01 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.5034 3579.4126 3579.4967 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2544 8.2440 8.2443 IR Inten -- 2.5092 27.9251 27.9291 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.54 -0.13 -0.16 0.61 -0.16 -0.21 0.44 -0.09 -0.15 5 1 -0.36 -0.43 -0.14 0.45 0.55 0.21 -0.22 -0.23 -0.09 6 1 -0.17 0.50 -0.24 -0.04 0.07 -0.04 0.23 -0.68 0.36 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.04 -0.07 -0.03 0.00 -0.03 0.07 -0.01 ------------------- - 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56496 103.13195 103.13199 X -0.01237 0.00001 0.99992 Y 0.11016 0.99391 0.00136 Z 0.99384 -0.11017 0.01229 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52591 0.83983 0.83983 Rotational constants (GHZ): 73.46810 17.49934 17.49933 Zero-point vibrational energy 183957.8 (Joules/Mol) 43.96697 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.77 909.61 919.78 920.69 1538.26 (Kelvin) 1538.90 1721.41 1731.92 1732.20 1912.62 2411.77 2412.02 3554.20 3640.40 3640.67 4981.76 5149.97 5150.09 Zero-point correction= 0.070066 (Hartree/Particle) Thermal correction to Energy= 0.073905 Thermal correction to Enthalpy= 0.074849 Thermal correction to Gibbs Free Energy= 0.046571 Sum of electronic and zero-point Energies= -83.154624 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149840 Sum of electronic and thermal Free Energies= -83.178119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.376 12.004 59.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.599 6.042 3.088 Vibration 1 0.672 1.734 1.617 Q Log10(Q) Ln(Q) Total Bot 0.379365D-21 -21.420943 -49.323544 Total V=0 0.641253D+11 10.807029 24.884105 Vib (Bot) 0.963643D-32 -32.016084 -73.719758 Vib (Bot) 1 0.725756D+00 -0.139209 -0.320542 Vib (V=0) 0.162888D+01 0.211888 0.487891 Vib (V=0) 1 0.138132D+01 0.140294 0.323038 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578626D+04 3.762398 8.663241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000028518 -0.000040969 0.000105375 2 1 0.000042761 0.000111763 -0.000022894 3 1 0.000047152 -0.000080361 -0.000084846 4 1 -0.000044219 0.000032413 -0.000092412 5 1 -0.000055463 0.000066674 0.000066075 6 1 -0.000050340 -0.000092536 0.000018682 7 5 -0.000018912 0.000009828 -0.000007536 8 7 0.000050504 -0.000006813 0.000017556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111763 RMS 0.000058671 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 --- 0.00271 0.01759 0.01763 0.04248 0.05835 Eigenvalues --- 0.05835 0.08908 0.08909 0.12356 0.14023 Eigenvalues --- 0.14027 0.19806 0.30419 0.50803 0.50814 Eigenvalues --- 0.61167 0.94702 0.94705 Angle between quadratic step and forces= 51.32 degrees. Linear search not attempted -- first point. TrRot= 0.000006 0.000006 0.000006 -0.000001 -0.000006 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34641 0.00003 0.00000 0.00034 0.00036 -2.34606 Y1 0.68297 -0.00004 0.00000 -0.00054 -0.00053 0.68243 Z1 -2.10487 0.00011 0.00000 0.00031 0.00030 -2.10457 X2 -2.34654 0.00004 0.00000 0.00058 0.00058 -2.34596 Y2 -2.16433 0.00011 0.00000 0.00058 0.00059 -2.16374 Z2 0.46091 -0.00002 0.00000 0.00017 0.00016 0.46107 X3 -2.34671 0.00005 0.00000 0.00060 0.00060 -2.34611 Y3 1.48133 -0.00008 0.00000 -0.00012 -0.00011 1.48123 Z3 1.64383 -0.00008 0.00000 -0.00058 -0.00059 1.64324 X4 2.07255 -0.00004 0.00000 -0.00049 -0.00049 2.07205 Y4 -0.55446 0.00003 0.00000 -0.00034 -0.00033 -0.55480 Z4 1.70901 -0.00009 0.00000 -0.00024 -0.00022 1.70879 X5 2.07271 -0.00006 0.00000 -0.00068 -0.00067 2.07205 Y5 -1.20274 0.00007 0.00000 0.00042 0.00042 -1.20232 Z5 -1.33464 0.00007 0.00000 -0.00016 -0.00015 -1.33479 X6 2.07260 -0.00005 0.00000 -0.00053 -0.00052 2.07208 Y6 1.75727 -0.00009 0.00000 -0.00008 -0.00008 1.75719 Z6 -0.37421 0.00002 0.00000 0.00046 0.00047 -0.37374 X7 -1.77029 -0.00002 0.00000 0.00041 0.00042 -1.76987 Y7 -0.00001 0.00001 0.00000 0.00004 0.00005 0.00005 Z7 -0.00001 -0.00001 0.00000 -0.00006 -0.00006 -0.00007 X8 1.38190 0.00005 0.00000 -0.00028 -0.00027 1.38162 Y8 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 Z8 0.00001 0.00002 0.00000 0.00007 0.00008 0.00008 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000666 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-1.734401D-07 Optimization completed. -- Stationary point found. 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,0.71366838||-0.00002852,0.00004097,-0.00010538,-0.00004276,-0.0001117 6,0.00002289,-0.00004715,0.00008036,0.00008485,0.00004422,-0.00003241, 0.00009241,0.00005546,-0.00006667,-0.00006608,0.00005034,0.00009254,-0 .00001868,0.00001891,-0.00000983,0.00000754,-0.00005050,0.00000681,-0. 00001756|||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 3 minutes 16.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 16:45:23 2013.